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 1p2e_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADNLAEFHVQ NQECDSCHTP DGELSNDSLT YENTQCVSCH GTLAEVAETT DATA SEQUENCE KHEHYNAHAS AFPGEVACTS CHSAHEKSMV YCDSCHSFDF NMPYAKKWLR DATA SEQUENCE DEPTIAELAK DKSERQAALA SAPHDTVDVV VVGSGGAGFS AAISATDSGA DATA SEQUENCE KVILIEKEPV IGGNAKLAAG GMNAAWTDQQ KAKKITDSPE LMFEDTMKGG DATA SEQUENCE QNINDPALVK VLSSHSKDSV DWMTAMGADL TDVGMMGGAS VNRAHRPTGG DATA SEQUENCE AGVGAHVVQV LYDNAVKRNI DLRMNTRGIE VLKDDKGTVK GILVKGMYKG DATA SEQUENCE YYWVKADAVI LATGGFAKNN ERVAKLDPSL KGFISTNQPG AVGDGLDVAE DATA SEQUENCE NAGGALKDMQ YIQAHPTLSV KGGVMVTEAV RGNGAILVNR EGKRFVNEIT DATA SEQUENCE TRDKASAAIL AQTGKSAYLI FDDSVRKSLS KIDKYIGLGV APTADSLVKL DATA SEQUENCE GKMEGIDGKA LTETVARYNS LVSSGKDTDF ERPNLPRALN EGNYYAIEVT DATA SEQUENCE PGVHHTMGGV MIDTKAEVMN AKKQVIPGLY GAGEVTGGVH GANRLGGNAI DATA SEQUENCE SDIITFGRLA GEEAAKYS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.773 177.584 0.315 0.000 1.274 1 A CA 0.000 52.198 52.037 0.269 0.000 0.836 1 A CB 0.000 19.207 19.000 0.345 0.000 0.831 2 D N 0.318 120.832 120.400 0.190 0.000 2.346 2 D HA 0.125 4.869 4.640 0.174 0.000 0.206 2 D C 0.298 176.673 176.300 0.125 0.000 1.001 2 D CA 1.675 55.789 54.000 0.189 0.000 0.871 2 D CB 0.178 41.049 40.800 0.118 0.000 0.943 2 D HN 0.733 nan 8.370 nan 0.000 0.518 3 N N -1.321 117.266 118.700 -0.187 0.000 2.708 3 N HA 0.119 4.964 4.740 0.174 0.000 0.257 3 N C 0.089 174.999 175.510 -1.000 0.000 1.373 3 N CA -0.720 51.994 53.050 -0.559 0.000 0.843 3 N CB 1.140 39.521 38.487 -0.177 0.000 1.503 3 N HN -0.259 nan 8.380 nan 0.000 0.504 4 L N 0.256 120.912 121.223 -0.946 0.000 2.083 4 L HA 0.134 4.578 4.340 0.174 0.000 0.209 4 L C 2.102 178.974 176.870 0.002 0.000 1.083 4 L CA 2.337 56.919 54.840 -0.430 0.000 0.752 4 L CB -1.105 40.906 42.059 -0.080 0.000 0.899 4 L HN 0.873 nan 8.230 nan 0.000 0.433 5 A N -0.874 121.850 122.820 -0.161 0.000 1.855 5 A HA -0.261 4.163 4.320 0.174 0.000 0.215 5 A C 2.308 179.913 177.584 0.035 0.000 1.191 5 A CA 1.661 53.620 52.037 -0.130 0.000 0.613 5 A CB -0.783 17.905 19.000 -0.520 0.000 0.829 5 A HN 0.575 nan 8.150 nan 0.000 0.442 6 E N -1.121 119.082 120.200 0.004 0.000 2.097 6 E HA -0.261 4.193 4.350 0.174 0.000 0.196 6 E C 1.817 178.459 176.600 0.070 0.000 1.000 6 E CA 1.668 58.097 56.400 0.048 0.000 0.804 6 E CB -0.329 29.396 29.700 0.043 0.000 0.740 6 E HN 0.572 nan 8.360 nan 0.000 0.454 7 F N 1.125 121.033 119.950 -0.069 0.000 2.069 7 F HA -0.234 4.398 4.527 0.175 0.000 0.298 7 F C 2.102 177.877 175.800 -0.041 0.000 1.113 7 F CA 2.479 60.452 58.000 -0.046 0.000 1.214 7 F CB -0.506 38.452 39.000 -0.070 0.000 0.978 7 F HN 0.135 nan 8.300 nan 0.000 0.474 8 H N -0.722 118.392 119.070 0.072 0.000 2.423 8 H HA -0.047 4.613 4.556 0.174 0.000 0.297 8 H C 2.068 177.338 175.328 -0.096 0.000 1.075 8 H CA 1.696 57.722 56.048 -0.037 0.000 1.342 8 H CB -0.538 29.275 29.762 0.085 0.000 1.395 8 H HN 0.284 nan 8.280 nan 0.000 0.530 9 V N -0.817 119.130 119.914 0.055 0.000 3.623 9 V HA -0.069 4.156 4.120 0.174 0.000 0.274 9 V C 1.224 177.299 176.094 -0.033 0.000 1.244 9 V CA 0.771 63.086 62.300 0.025 0.000 1.182 9 V CB -0.383 31.472 31.823 0.053 0.000 0.925 9 V HN 0.359 nan 8.190 nan 0.000 0.462 10 Q N 1.446 121.178 119.800 -0.112 0.000 2.378 10 Q HA 0.138 4.583 4.340 0.174 0.000 0.205 10 Q C 1.799 177.730 176.000 -0.114 0.000 0.954 10 Q CA 1.332 57.058 55.803 -0.129 0.000 0.901 10 Q CB -0.104 28.500 28.738 -0.223 0.000 0.981 10 Q HN 0.958 nan 8.270 nan 0.000 0.483 11 N N 0.081 118.716 118.700 -0.108 0.000 2.286 11 N HA 0.137 4.981 4.740 0.174 0.000 0.245 11 N C -0.645 174.846 175.510 -0.032 0.000 1.363 11 N CA -0.188 52.818 53.050 -0.073 0.000 0.822 11 N CB 0.719 39.145 38.487 -0.101 0.000 1.345 11 N HN 0.042 nan 8.380 nan 0.000 0.494 12 Q N -0.167 119.628 119.800 -0.009 0.000 2.418 12 Q HA 0.355 4.800 4.340 0.174 0.000 0.282 12 Q C -1.329 174.690 176.000 0.030 0.000 1.044 12 Q CA -0.898 54.916 55.803 0.019 0.000 0.813 12 Q CB 1.762 30.529 28.738 0.048 0.000 1.428 12 Q HN 0.301 nan 8.270 nan 0.000 0.402 13 E N 0.250 120.471 120.200 0.034 0.000 2.374 13 E HA 0.086 4.541 4.350 0.174 0.000 0.260 13 E C 0.683 177.326 176.600 0.073 0.000 1.101 13 E CA -0.060 56.367 56.400 0.046 0.000 0.907 13 E CB 0.948 30.672 29.700 0.041 0.000 1.014 13 E HN 0.738 nan 8.360 nan 0.000 0.427 14 C N 0.984 120.337 119.300 0.088 0.000 2.391 14 C HA -0.203 4.362 4.460 0.174 0.000 0.276 14 C C 1.738 176.840 174.990 0.186 0.000 1.217 14 C CA 1.487 60.592 59.018 0.144 0.000 1.766 14 C CB -0.927 26.872 27.740 0.099 0.000 2.046 14 C HN 0.801 nan 8.230 nan 0.000 0.475 15 D N 1.087 121.566 120.400 0.132 0.000 2.352 15 D HA -0.052 4.693 4.640 0.174 0.000 0.232 15 D C 1.636 178.003 176.300 0.112 0.000 1.055 15 D CA 1.065 55.151 54.000 0.143 0.000 0.891 15 D CB -0.620 40.241 40.800 0.102 0.000 0.897 15 D HN 0.610 nan 8.370 nan 0.000 0.529 16 S N -1.281 114.464 115.700 0.074 0.000 2.481 16 S HA -0.089 4.485 4.470 0.174 0.000 0.231 16 S C 1.757 176.361 174.600 0.006 0.000 0.996 16 S CA 0.415 58.636 58.200 0.035 0.000 0.942 16 S CB -0.575 62.636 63.200 0.018 0.000 0.768 16 S HN 0.426 nan 8.310 nan 0.000 0.520 17 C N 0.025 119.329 119.300 0.008 0.000 2.800 17 C HA 0.414 4.979 4.460 0.174 0.000 0.379 17 C C 1.078 176.048 174.990 -0.034 0.000 1.304 17 C CA -0.534 58.432 59.018 -0.087 0.000 1.960 17 C CB -0.725 26.878 27.740 -0.229 0.000 2.599 17 C HN 0.569 nan 8.230 nan 0.000 0.578 18 H N 1.539 120.699 119.070 0.150 0.000 2.495 18 H HA 0.285 4.946 4.556 0.174 0.000 0.350 18 H C 0.383 175.787 175.328 0.126 0.000 1.202 18 H CA 0.694 56.829 56.048 0.145 0.000 1.322 18 H CB 1.158 30.959 29.762 0.066 0.000 1.544 18 H HN 0.315 nan 8.280 nan 0.000 0.565 19 T N -0.406 114.146 114.554 -0.003 0.000 2.795 19 T HA 0.005 4.460 4.350 0.174 0.000 0.314 19 T C -1.603 173.047 174.700 -0.083 0.000 1.069 19 T CA -1.276 60.620 62.100 -0.341 0.000 1.071 19 T CB 0.375 68.964 68.868 -0.465 0.000 0.988 19 T HN 0.305 nan 8.240 nan 0.000 0.543 20 P HA -0.128 nan 4.420 nan 0.000 0.216 20 P C 1.263 178.540 177.300 -0.039 0.000 1.150 20 P CA 1.381 64.458 63.100 -0.038 0.000 0.843 20 P CB -0.041 31.635 31.700 -0.040 0.000 0.787 21 D N -2.233 118.131 120.400 -0.059 0.000 2.350 21 D HA 0.027 4.771 4.640 0.174 0.000 0.213 21 D C 1.421 177.689 176.300 -0.053 0.000 1.031 21 D CA 0.927 54.898 54.000 -0.049 0.000 0.861 21 D CB -0.467 40.303 40.800 -0.049 0.000 0.926 21 D HN 0.233 nan 8.370 nan 0.000 0.520 22 G N 1.390 110.160 108.800 -0.050 0.000 2.179 22 G HA2 -0.337 3.727 3.960 0.174 0.000 0.260 22 G HA3 -0.337 3.727 3.960 0.174 0.000 0.260 22 G C 0.098 174.964 174.900 -0.056 0.000 0.977 22 G CA 0.426 45.485 45.100 -0.068 0.000 0.641 22 G HN 0.610 nan 8.290 nan 0.000 0.533 23 E N 0.183 120.366 120.200 -0.028 0.000 2.404 23 E HA 0.395 4.850 4.350 0.174 0.000 0.261 23 E C 0.654 177.289 176.600 0.058 0.000 1.074 23 E CA -0.649 55.752 56.400 0.002 0.000 0.917 23 E CB 0.180 29.873 29.700 -0.012 0.000 0.965 23 E HN 0.351 nan 8.360 nan 0.000 0.433 24 L N 3.815 125.086 121.223 0.080 0.000 2.360 24 L HA -0.003 4.441 4.340 0.174 0.000 0.276 24 L C 1.826 178.727 176.870 0.052 0.000 1.121 24 L CA -0.183 54.713 54.840 0.094 0.000 0.845 24 L CB 1.006 43.122 42.059 0.096 0.000 1.143 24 L HN 0.743 nan 8.230 nan 0.000 0.452 25 S N 2.629 118.356 115.700 0.044 0.000 2.365 25 S HA -0.171 4.404 4.470 0.174 0.000 0.225 25 S C 0.539 175.166 174.600 0.044 0.000 1.039 25 S CA 1.461 59.681 58.200 0.033 0.000 1.033 25 S CB -0.442 62.810 63.200 0.087 0.000 0.887 25 S HN 0.929 nan 8.310 nan 0.000 0.447 26 N N -1.236 117.497 118.700 0.056 0.000 3.413 26 N HA 0.232 5.077 4.740 0.174 0.000 0.273 26 N C -1.130 174.444 175.510 0.107 0.000 1.458 26 N CA -0.263 52.826 53.050 0.065 0.000 0.860 26 N CB -0.265 38.257 38.487 0.057 0.000 1.556 26 N HN -0.152 nan 8.380 nan 0.000 0.475 27 D N -0.571 119.918 120.400 0.148 0.000 2.347 27 D HA 0.053 4.798 4.640 0.174 0.000 0.215 27 D C 0.380 176.825 176.300 0.242 0.000 0.976 27 D CA 0.790 54.948 54.000 0.264 0.000 0.884 27 D CB -0.021 40.913 40.800 0.223 0.000 0.915 27 D HN 0.470 nan 8.370 nan 0.000 0.526 28 S N 0.009 115.794 115.700 0.140 0.000 2.528 28 S HA 0.087 4.662 4.470 0.174 0.000 0.219 28 S C 1.203 175.833 174.600 0.050 0.000 0.985 28 S CA -0.145 58.122 58.200 0.111 0.000 0.914 28 S CB 0.402 63.660 63.200 0.096 0.000 0.776 28 S HN 0.301 nan 8.310 nan 0.000 0.526 29 L N 1.480 122.705 121.223 0.003 0.000 3.717 29 L HA -0.272 4.173 4.340 0.174 0.000 0.414 29 L C 1.270 178.140 176.870 -0.000 0.000 1.228 29 L CA 0.108 54.911 54.840 -0.061 0.000 0.918 29 L CB -2.613 39.323 42.059 -0.204 0.000 1.865 29 L HN 0.243 nan 8.230 nan 0.000 0.922 30 T N -1.128 113.454 114.554 0.047 0.000 2.555 30 T HA -0.296 4.158 4.350 0.174 0.000 0.264 30 T C 1.436 176.165 174.700 0.048 0.000 1.083 30 T CA 2.268 64.401 62.100 0.056 0.000 1.179 30 T CB -0.259 68.656 68.868 0.080 0.000 0.863 30 T HN 0.590 nan 8.240 nan 0.000 0.412 31 Y N 2.119 122.407 120.300 -0.019 0.000 2.114 31 Y HA -0.249 4.406 4.550 0.174 0.000 0.282 31 Y C 2.371 178.239 175.900 -0.055 0.000 1.165 31 Y CA 1.982 60.067 58.100 -0.026 0.000 1.148 31 Y CB -0.282 38.168 38.460 -0.017 0.000 0.972 31 Y HN 0.258 nan 8.280 nan 0.000 0.504 32 E N 0.054 120.293 120.200 0.065 0.000 2.110 32 E HA -0.189 4.266 4.350 0.174 0.000 0.193 32 E C 1.943 178.462 176.600 -0.135 0.000 0.988 32 E CA 1.427 57.785 56.400 -0.070 0.000 0.804 32 E CB -0.333 29.310 29.700 -0.095 0.000 0.745 32 E HN 0.495 nan 8.360 nan 0.000 0.458 33 N N -0.189 118.454 118.700 -0.096 0.000 2.216 33 N HA -0.072 4.772 4.740 0.174 0.000 0.183 33 N C 1.586 177.039 175.510 -0.095 0.000 1.017 33 N CA 1.364 54.368 53.050 -0.077 0.000 0.861 33 N CB -0.132 38.335 38.487 -0.033 0.000 0.986 33 N HN 0.164 nan 8.380 nan 0.000 0.428 34 T N 2.027 116.502 114.554 -0.133 0.000 2.699 34 T HA -0.137 4.317 4.350 0.174 0.000 0.268 34 T C 1.835 176.416 174.700 -0.198 0.000 1.036 34 T CA 1.143 63.145 62.100 -0.164 0.000 1.147 34 T CB -0.075 68.658 68.868 -0.226 0.000 0.862 34 T HN 0.233 nan 8.240 nan 0.000 0.446 35 Q N 0.558 120.197 119.800 -0.269 0.000 2.046 35 Q HA -0.048 4.396 4.340 0.174 0.000 0.200 35 Q C 2.841 178.771 176.000 -0.117 0.000 0.975 35 Q CA 1.179 56.850 55.803 -0.219 0.000 0.836 35 Q CB -1.377 27.218 28.738 -0.240 0.000 0.896 35 Q HN 0.624 nan 8.270 nan 0.000 0.428 36 C N 0.116 119.364 119.300 -0.087 0.000 2.401 36 C HA -0.092 4.473 4.460 0.174 0.000 0.276 36 C C 2.865 177.891 174.990 0.061 0.000 1.233 36 C CA 0.547 59.574 59.018 0.015 0.000 1.753 36 C CB -1.278 26.448 27.740 -0.023 0.000 2.029 36 C HN 0.236 nan 8.230 nan 0.000 0.478 37 V N 1.897 121.806 119.914 -0.009 0.000 2.358 37 V HA -0.176 4.049 4.120 0.174 0.000 0.246 37 V C 2.774 178.854 176.094 -0.023 0.000 1.047 37 V CA 2.445 64.742 62.300 -0.005 0.000 1.035 37 V CB -0.843 30.966 31.823 -0.023 0.000 0.658 37 V HN 0.780 nan 8.190 nan 0.000 0.452 38 S N -1.185 114.480 115.700 -0.057 0.000 2.399 38 S HA -0.213 4.362 4.470 0.174 0.000 0.231 38 S C 1.899 176.450 174.600 -0.082 0.000 1.022 38 S CA 1.819 59.978 58.200 -0.070 0.000 0.983 38 S CB -0.752 62.394 63.200 -0.089 0.000 0.803 38 S HN 0.584 nan 8.310 nan 0.000 0.480 39 C N 0.676 119.912 119.300 -0.107 0.000 2.524 39 C HA 0.289 4.854 4.460 0.174 0.000 0.284 39 C C 2.424 177.235 174.990 -0.299 0.000 1.346 39 C CA 0.170 59.060 59.018 -0.212 0.000 1.739 39 C CB -1.181 26.373 27.740 -0.309 0.000 2.119 39 C HN 0.666 nan 8.230 nan 0.000 0.501 40 H N 0.441 119.485 119.070 -0.043 0.000 2.553 40 H HA 0.287 4.948 4.556 0.175 0.000 0.265 40 H C 1.364 176.654 175.328 -0.063 0.000 0.964 40 H CA 1.158 57.175 56.048 -0.052 0.000 1.156 40 H CB -0.004 29.713 29.762 -0.074 0.000 1.411 40 H HN 0.587 nan 8.280 nan 0.000 0.558 41 G N 1.152 109.970 108.800 0.030 0.000 2.707 41 G HA2 -0.252 3.813 3.960 0.174 0.000 0.686 41 G HA3 -0.252 3.813 3.960 0.174 0.000 0.686 41 G C 0.396 175.296 174.900 0.001 0.000 1.315 41 G CA -0.264 44.838 45.100 0.003 0.000 0.832 41 G HN 0.397 nan 8.290 nan 0.000 0.573 42 T N -1.409 113.140 114.554 -0.008 0.000 2.619 42 T HA 0.372 4.826 4.350 0.174 0.000 0.330 42 T C 1.890 176.581 174.700 -0.014 0.000 1.037 42 T CA 0.750 62.846 62.100 -0.006 0.000 1.005 42 T CB 0.580 69.447 68.868 -0.001 0.000 1.084 42 T HN 1.638 nan 8.240 nan 0.000 0.521 43 L N 0.887 122.110 121.223 0.001 0.000 2.083 43 L HA 0.118 4.562 4.340 0.174 0.000 0.209 43 L C 2.772 179.651 176.870 0.015 0.000 1.083 43 L CA 2.227 57.076 54.840 0.014 0.000 0.752 43 L CB -1.383 40.699 42.059 0.037 0.000 0.899 43 L HN 0.913 nan 8.230 nan 0.000 0.433 44 A N -1.036 121.789 122.820 0.009 0.000 1.897 44 A HA -0.167 4.257 4.320 0.174 0.000 0.215 44 A C 2.147 179.728 177.584 -0.004 0.000 1.181 44 A CA 1.443 53.485 52.037 0.008 0.000 0.620 44 A CB -0.500 18.503 19.000 0.006 0.000 0.821 44 A HN 0.536 nan 8.150 nan 0.000 0.443 45 E N -0.274 119.917 120.200 -0.015 0.000 2.110 45 E HA -0.121 4.334 4.350 0.174 0.000 0.193 45 E C 1.825 178.400 176.600 -0.041 0.000 0.988 45 E CA 1.347 57.733 56.400 -0.022 0.000 0.804 45 E CB -0.201 29.487 29.700 -0.019 0.000 0.745 45 E HN 0.392 nan 8.360 nan 0.000 0.458 46 V N 0.932 120.799 119.914 -0.078 0.000 2.667 46 V HA -0.172 4.053 4.120 0.174 0.000 0.252 46 V C 2.156 178.172 176.094 -0.130 0.000 1.065 46 V CA 1.483 63.675 62.300 -0.179 0.000 1.083 46 V CB -0.477 31.118 31.823 -0.379 0.000 0.692 46 V HN 0.305 nan 8.190 nan 0.000 0.468 47 A N -0.052 122.761 122.820 -0.012 0.000 1.969 47 A HA -0.137 4.288 4.320 0.174 0.000 0.218 47 A C 2.112 179.718 177.584 0.036 0.000 1.169 47 A CA 1.189 53.275 52.037 0.082 0.000 0.635 47 A CB -0.325 18.727 19.000 0.087 0.000 0.810 47 A HN 0.486 nan 8.150 nan 0.000 0.445 48 E N 0.166 120.367 120.200 0.001 0.000 2.219 48 E HA -0.162 4.293 4.350 0.174 0.000 0.198 48 E C 1.901 178.492 176.600 -0.016 0.000 0.998 48 E CA 1.770 58.162 56.400 -0.012 0.000 0.818 48 E CB -0.957 28.733 29.700 -0.017 0.000 0.741 48 E HN 0.807 nan 8.360 nan 0.000 0.477 49 T N -2.204 112.343 114.554 -0.013 0.000 3.086 49 T HA 0.082 4.537 4.350 0.174 0.000 0.250 49 T C 1.045 175.749 174.700 0.006 0.000 1.074 49 T CA 0.607 62.699 62.100 -0.014 0.000 0.988 49 T CB -0.120 68.738 68.868 -0.017 0.000 0.988 49 T HN 0.086 nan 8.240 nan 0.000 0.530 50 T N -1.245 113.337 114.554 0.047 0.000 3.487 50 T HA 0.423 4.877 4.350 0.174 0.000 0.287 50 T C -0.189 174.547 174.700 0.060 0.000 1.004 50 T CA -0.810 61.346 62.100 0.094 0.000 0.977 50 T CB -0.174 68.860 68.868 0.277 0.000 1.180 50 T HN 0.194 nan 8.240 nan 0.000 0.490 51 K N 2.091 122.468 120.400 -0.038 0.000 2.382 51 K HA 0.318 4.742 4.320 0.174 0.000 0.275 51 K C 0.027 176.503 176.600 -0.208 0.000 1.009 51 K CA -0.125 56.113 56.287 -0.082 0.000 0.970 51 K CB 0.356 32.796 32.500 -0.100 0.000 0.934 51 K HN 0.524 nan 8.250 nan 0.000 0.479 52 H N 0.957 119.827 119.070 -0.333 0.000 2.821 52 H HA 0.105 4.766 4.556 0.176 0.000 0.373 52 H C 1.139 176.190 175.328 -0.461 0.000 1.165 52 H CA -0.267 55.486 56.048 -0.491 0.000 1.154 52 H CB 1.903 31.104 29.762 -0.935 0.000 1.765 52 H HN 0.812 nan 8.280 nan 0.000 0.549 53 E N 1.189 121.196 120.200 -0.322 0.000 2.021 53 E HA -0.202 4.253 4.350 0.174 0.000 0.200 53 E C 1.018 177.239 176.600 -0.632 0.000 1.015 53 E CA 1.766 57.860 56.400 -0.509 0.000 0.824 53 E CB -0.667 28.599 29.700 -0.723 0.000 0.762 53 E HN 0.655 nan 8.360 nan 0.000 0.454 54 H N -1.323 117.702 119.070 -0.074 0.000 2.517 54 H HA 0.350 5.011 4.556 0.176 0.000 0.282 54 H C -0.436 174.896 175.328 0.007 0.000 1.023 54 H CA 0.742 56.794 56.048 0.008 0.000 1.169 54 H CB -0.345 29.483 29.762 0.110 0.000 1.454 54 H HN 0.692 nan 8.280 nan 0.000 0.556 55 Y N -1.658 118.505 120.300 -0.228 0.000 2.702 55 Y HA 0.400 5.056 4.550 0.177 0.000 0.336 55 Y C -1.686 174.026 175.900 -0.314 0.000 1.203 55 Y CA -1.514 56.294 58.100 -0.486 0.000 1.072 55 Y CB 1.172 38.882 38.460 -1.250 0.000 1.327 55 Y HN -0.058 nan 8.280 nan 0.000 0.456 56 N N 0.555 119.206 118.700 -0.082 0.000 2.600 56 N HA 0.495 5.339 4.740 0.174 0.000 0.272 56 N C 0.158 175.680 175.510 0.020 0.000 1.095 56 N CA 0.081 53.148 53.050 0.027 0.000 0.993 56 N CB 2.100 40.584 38.487 -0.004 0.000 1.603 56 N HN 1.095 nan 8.380 nan 0.000 0.526 57 A N 2.333 125.170 122.820 0.028 0.000 1.915 57 A HA -0.234 4.191 4.320 0.174 0.000 0.220 57 A C 1.101 178.383 177.584 -0.504 0.000 1.198 57 A CA 1.728 53.488 52.037 -0.462 0.000 0.647 57 A CB -0.893 17.568 19.000 -0.899 0.000 0.825 57 A HN 0.872 nan 8.150 nan 0.000 0.456 58 H N -1.181 117.854 119.070 -0.058 0.000 2.555 58 H HA 0.577 5.238 4.556 0.176 0.000 0.283 58 H C 0.258 175.554 175.328 -0.053 0.000 1.037 58 H CA 0.280 56.297 56.048 -0.053 0.000 1.169 58 H CB 0.008 29.757 29.762 -0.021 0.000 1.375 58 H HN 0.540 nan 8.280 nan 0.000 0.582 59 A N 0.859 123.670 122.820 -0.015 0.000 2.375 59 A HA 0.619 5.043 4.320 0.174 0.000 0.295 59 A C -0.412 177.128 177.584 -0.073 0.000 1.066 59 A CA -0.430 51.594 52.037 -0.021 0.000 0.722 59 A CB 1.197 20.189 19.000 -0.012 0.000 1.206 59 A HN 0.242 nan 8.150 nan 0.000 0.435 60 S N 0.802 116.455 115.700 -0.077 0.000 2.625 60 S HA 0.707 5.281 4.470 0.174 0.000 0.271 60 S C 0.361 174.956 174.600 -0.009 0.000 1.161 60 S CA 0.142 58.278 58.200 -0.107 0.000 0.820 60 S CB 1.261 64.266 63.200 -0.325 0.000 1.137 60 S HN 1.967 nan 8.310 nan 0.000 0.470 61 A N 0.448 123.307 122.820 0.065 0.000 2.278 61 A HA 0.414 4.839 4.320 0.174 0.000 0.212 61 A C 0.115 177.844 177.584 0.241 0.000 1.213 61 A CA -0.198 51.913 52.037 0.124 0.000 0.840 61 A CB -0.791 18.277 19.000 0.114 0.000 0.866 61 A HN 0.590 nan 8.150 nan 0.000 0.489 62 F N 1.917 121.869 119.950 0.003 0.000 2.602 62 F HA 0.186 4.816 4.527 0.171 0.000 0.385 62 F C -1.366 174.396 175.800 -0.064 0.000 1.063 62 F CA -2.152 55.833 58.000 -0.024 0.000 1.233 62 F CB -0.037 38.938 39.000 -0.041 0.000 1.067 62 F HN 0.206 nan 8.300 nan 0.000 0.564 63 P HA 0.433 nan 4.420 nan 0.000 0.276 63 P C 0.083 177.244 177.300 -0.232 0.000 1.261 63 P CA -0.010 63.039 63.100 -0.085 0.000 0.800 63 P CB 1.130 32.757 31.700 -0.121 0.000 1.066 64 G N -0.045 108.475 108.800 -0.467 0.000 2.795 64 G HA2 -0.142 3.923 3.960 0.174 0.000 0.664 64 G HA3 -0.142 3.923 3.960 0.174 0.000 0.664 64 G C -0.893 173.764 174.900 -0.406 0.000 1.381 64 G CA -0.671 43.864 45.100 -0.941 0.000 0.853 64 G HN 0.565 nan 8.290 nan 0.000 0.545 65 E N -0.753 119.275 120.200 -0.286 0.000 1.996 65 E HA 0.446 4.901 4.350 0.174 0.000 0.280 65 E C 0.644 177.226 176.600 -0.029 0.000 1.092 65 E CA -0.214 56.151 56.400 -0.059 0.000 0.862 65 E CB 1.346 31.072 29.700 0.043 0.000 1.066 65 E HN 0.964 nan 8.360 nan 0.000 0.396 66 V N 2.719 122.629 119.914 -0.007 0.000 2.439 66 V HA 0.336 4.561 4.120 0.174 0.000 0.271 66 V C 0.851 176.961 176.094 0.026 0.000 1.040 66 V CA -0.352 61.958 62.300 0.016 0.000 1.002 66 V CB 0.457 32.300 31.823 0.032 0.000 1.000 66 V HN 0.876 nan 8.190 nan 0.000 0.477 67 A N 4.538 127.376 122.820 0.030 0.000 2.462 67 A HA 0.138 4.563 4.320 0.174 0.000 0.243 67 A C 1.407 179.025 177.584 0.056 0.000 1.076 67 A CA -0.111 51.950 52.037 0.040 0.000 0.773 67 A CB 0.093 19.120 19.000 0.045 0.000 1.010 67 A HN 1.047 nan 8.150 nan 0.000 0.493 68 C N 0.755 120.092 119.300 0.062 0.000 2.422 68 C HA -0.109 4.455 4.460 0.174 0.000 0.279 68 C C 2.655 177.727 174.990 0.137 0.000 1.305 68 C CA 1.391 60.480 59.018 0.118 0.000 1.757 68 C CB -1.780 26.011 27.740 0.085 0.000 1.962 68 C HN 0.963 nan 8.230 nan 0.000 0.499 69 T N -0.911 113.692 114.554 0.083 0.000 3.163 69 T HA -0.049 4.405 4.350 0.174 0.000 0.260 69 T C 1.483 176.258 174.700 0.125 0.000 1.156 69 T CA 1.234 63.392 62.100 0.096 0.000 1.072 69 T CB -0.461 68.421 68.868 0.023 0.000 0.937 69 T HN 0.498 nan 8.240 nan 0.000 0.528 70 S N 0.519 116.280 115.700 0.102 0.000 2.383 70 S HA -0.092 4.483 4.470 0.174 0.000 0.229 70 S C 1.922 176.603 174.600 0.134 0.000 1.030 70 S CA 1.342 59.604 58.200 0.102 0.000 1.002 70 S CB -0.407 62.805 63.200 0.020 0.000 0.829 70 S HN 0.802 nan 8.310 nan 0.000 0.467 71 C N -1.087 118.249 119.300 0.060 0.000 3.294 71 C HA 0.282 4.846 4.460 0.174 0.000 0.441 71 C C 0.494 175.438 174.990 -0.076 0.000 1.364 71 C CA -0.645 58.363 59.018 -0.017 0.000 2.059 71 C CB -0.469 27.150 27.740 -0.201 0.000 2.925 71 C HN 0.491 nan 8.230 nan 0.000 0.633 72 H N 2.192 121.310 119.070 0.080 0.000 2.872 72 H HA 0.373 5.034 4.556 0.175 0.000 0.273 72 H C 0.060 175.428 175.328 0.065 0.000 1.205 72 H CA 0.316 56.408 56.048 0.073 0.000 1.342 72 H CB 0.680 30.468 29.762 0.043 0.000 1.469 72 H HN 0.302 nan 8.280 nan 0.000 0.487 73 S N 1.095 116.900 115.700 0.176 0.000 2.614 73 S HA 0.300 4.874 4.470 0.174 0.000 0.265 73 S C 1.383 176.025 174.600 0.070 0.000 1.303 73 S CA -0.124 58.157 58.200 0.136 0.000 1.000 73 S CB 1.670 64.963 63.200 0.155 0.000 0.935 73 S HN 0.769 nan 8.310 nan 0.000 0.551 74 A N 0.947 123.768 122.820 0.002 0.000 1.887 74 A HA 0.052 4.477 4.320 0.174 0.000 0.212 74 A C 1.280 178.701 177.584 -0.272 0.000 1.198 74 A CA 0.565 52.489 52.037 -0.188 0.000 0.628 74 A CB -0.465 18.320 19.000 -0.359 0.000 0.847 74 A HN 0.879 nan 8.150 nan 0.000 0.449 75 H N 0.085 119.189 119.070 0.056 0.000 2.520 75 H HA 0.207 4.868 4.556 0.174 0.000 0.284 75 H C -0.314 175.043 175.328 0.048 0.000 1.037 75 H CA 0.723 56.800 56.048 0.049 0.000 1.168 75 H CB 0.182 29.986 29.762 0.069 0.000 1.497 75 H HN 0.812 nan 8.280 nan 0.000 0.547 76 E N 0.245 120.518 120.200 0.122 0.000 2.430 76 E HA 0.374 4.829 4.350 0.174 0.000 0.279 76 E C -1.198 175.464 176.600 0.104 0.000 1.003 76 E CA -1.027 55.438 56.400 0.108 0.000 0.801 76 E CB 1.935 31.702 29.700 0.112 0.000 1.313 76 E HN -0.109 nan 8.360 nan 0.000 0.459 77 K N 0.689 121.159 120.400 0.116 0.000 2.258 77 K HA 0.363 4.788 4.320 0.174 0.000 0.264 77 K C -0.259 176.412 176.600 0.118 0.000 1.007 77 K CA 0.147 56.525 56.287 0.152 0.000 0.941 77 K CB 1.070 33.663 32.500 0.154 0.000 0.966 77 K HN 0.644 nan 8.250 nan 0.000 0.480 78 S N 1.044 116.819 115.700 0.126 0.000 2.806 78 S HA 0.608 5.183 4.470 0.174 0.000 0.306 78 S C -0.708 173.946 174.600 0.090 0.000 1.167 78 S CA -1.153 57.105 58.200 0.095 0.000 0.847 78 S CB 0.998 64.266 63.200 0.113 0.000 1.216 78 S HN 0.416 nan 8.310 nan 0.000 0.532 79 M N 1.407 121.069 119.600 0.103 0.000 2.508 79 M HA 0.490 5.074 4.480 0.174 0.000 0.327 79 M C -1.114 175.327 176.300 0.235 0.000 1.160 79 M CA -0.972 54.435 55.300 0.178 0.000 0.980 79 M CB 2.006 34.703 32.600 0.160 0.000 1.693 79 M HN 0.467 nan 8.290 nan 0.000 0.452 80 V N 2.401 122.443 119.914 0.213 0.000 2.455 80 V HA -0.035 4.189 4.120 0.174 0.000 0.273 80 V C 0.474 176.680 176.094 0.186 0.000 1.045 80 V CA 0.046 62.395 62.300 0.083 0.000 0.976 80 V CB 0.236 32.049 31.823 -0.018 0.000 0.993 80 V HN 0.798 nan 8.190 nan 0.000 0.475 81 Y N 3.600 123.912 120.300 0.019 0.000 2.352 81 Y HA -0.186 4.469 4.550 0.174 0.000 0.292 81 Y C 2.301 178.049 175.900 -0.253 0.000 1.136 81 Y CA 1.862 59.919 58.100 -0.072 0.000 1.227 81 Y CB 0.041 38.549 38.460 0.079 0.000 0.991 81 Y HN 0.704 nan 8.280 nan 0.000 0.545 82 C N 0.197 119.515 119.300 0.028 0.000 2.410 82 C HA -0.186 4.379 4.460 0.174 0.000 0.281 82 C C 1.927 176.890 174.990 -0.044 0.000 1.318 82 C CA 1.043 60.117 59.018 0.093 0.000 1.776 82 C CB -1.051 26.879 27.740 0.316 0.000 1.942 82 C HN 0.513 nan 8.230 nan 0.000 0.508 83 D N 1.346 121.658 120.400 -0.145 0.000 2.378 83 D HA -0.053 4.692 4.640 0.174 0.000 0.222 83 D C 2.047 177.976 176.300 -0.619 0.000 0.980 83 D CA 1.200 55.077 54.000 -0.205 0.000 0.907 83 D CB -0.299 40.507 40.800 0.010 0.000 0.899 83 D HN 0.684 nan 8.370 nan 0.000 0.527 84 S N -1.539 113.460 115.700 -1.169 0.000 2.562 84 S HA -0.019 4.555 4.470 0.174 0.000 0.221 84 S C 1.648 175.894 174.600 -0.590 0.000 0.975 84 S CA -0.015 57.405 58.200 -1.299 0.000 0.918 84 S CB -0.050 62.157 63.200 -1.656 0.000 0.772 84 S HN 0.285 nan 8.310 nan 0.000 0.531 85 C N -0.112 118.898 119.300 -0.484 0.000 3.685 85 C HA 0.451 5.016 4.460 0.174 0.000 0.513 85 C C 0.668 175.318 174.990 -0.566 0.000 1.448 85 C CA -0.486 58.250 59.018 -0.469 0.000 2.275 85 C CB -0.427 26.998 27.740 -0.525 0.000 3.373 85 C HN 0.567 nan 8.230 nan 0.000 0.627 86 H N 0.023 118.912 119.070 -0.302 0.000 2.771 86 H HA 0.438 5.101 4.556 0.178 0.000 0.344 86 H C -0.485 174.569 175.328 -0.456 0.000 1.260 86 H CA -0.189 55.558 56.048 -0.502 0.000 1.276 86 H CB 1.382 30.605 29.762 -0.897 0.000 1.881 86 H HN -0.074 nan 8.280 nan 0.000 0.615 87 S N 1.175 116.611 115.700 -0.440 0.000 2.422 87 S HA 0.224 4.798 4.470 0.174 0.000 0.226 87 S C -0.324 174.003 174.600 -0.456 0.000 1.242 87 S CA -0.457 57.547 58.200 -0.326 0.000 1.231 87 S CB -0.540 62.530 63.200 -0.217 0.000 1.067 87 S HN 0.227 nan 8.310 nan 0.000 0.462 88 F N 2.024 121.640 119.950 -0.557 0.000 2.527 88 F HA 0.198 4.832 4.527 0.178 0.000 0.316 88 F C 1.184 176.448 175.800 -0.893 0.000 1.258 88 F CA -0.573 56.760 58.000 -1.112 0.000 1.314 88 F CB 0.306 38.068 39.000 -2.064 0.000 1.200 88 F HN 0.102 nan 8.300 nan 0.000 0.577 89 D N 0.855 120.922 120.400 -0.554 0.000 2.456 89 D HA 0.226 4.970 4.640 0.174 0.000 0.219 89 D C -1.184 175.022 176.300 -0.156 0.000 1.126 89 D CA 0.003 53.891 54.000 -0.186 0.000 0.890 89 D CB -0.457 40.358 40.800 0.025 0.000 1.025 89 D HN 0.084 nan 8.370 nan 0.000 0.511 90 F N 1.486 121.483 119.950 0.077 0.000 2.575 90 F HA 0.412 5.042 4.527 0.173 0.000 0.330 90 F C 1.110 176.961 175.800 0.084 0.000 1.056 90 F CA -1.111 56.943 58.000 0.091 0.000 0.964 90 F CB 1.357 40.386 39.000 0.049 0.000 1.258 90 F HN 0.264 nan 8.300 nan 0.000 0.484 91 N N 2.283 121.173 118.700 0.316 0.000 2.733 91 N HA 0.180 5.025 4.740 0.174 0.000 0.271 91 N C -1.263 174.308 175.510 0.102 0.000 1.720 91 N CA -0.157 52.989 53.050 0.161 0.000 0.803 91 N CB 0.427 38.992 38.487 0.130 0.000 1.208 91 N HN 0.628 nan 8.380 nan 0.000 0.498 92 M N 2.197 121.849 119.600 0.086 0.000 2.217 92 M HA 0.352 4.936 4.480 0.174 0.000 0.354 92 M C -2.242 174.049 176.300 -0.014 0.000 1.225 92 M CA -1.106 54.218 55.300 0.039 0.000 1.137 92 M CB 0.709 33.293 32.600 -0.026 0.000 1.576 92 M HN 0.173 nan 8.290 nan 0.000 0.461 93 P HA 0.020 nan 4.420 nan 0.000 0.268 93 P C -1.145 176.024 177.300 -0.218 0.000 1.205 93 P CA 0.381 63.274 63.100 -0.345 0.000 0.771 93 P CB 0.029 31.491 31.700 -0.397 0.000 0.858 94 Y N -1.673 118.646 120.300 0.033 0.000 4.324 94 Y HA -0.265 4.389 4.550 0.174 0.000 0.224 94 Y C 1.134 177.068 175.900 0.055 0.000 1.113 94 Y CA 0.399 58.528 58.100 0.049 0.000 1.887 94 Y CB -2.650 35.847 38.460 0.061 0.000 1.602 94 Y HN 0.471 nan 8.280 nan 0.000 0.654 95 A N 1.241 124.106 122.820 0.074 0.000 2.475 95 A HA 0.486 4.910 4.320 0.174 0.000 0.239 95 A C 0.749 178.383 177.584 0.083 0.000 1.087 95 A CA 0.689 52.772 52.037 0.077 0.000 0.779 95 A CB 0.392 19.426 19.000 0.057 0.000 1.036 95 A HN 0.474 nan 8.150 nan 0.000 0.506 96 K N 0.213 120.662 120.400 0.080 0.000 2.532 96 K HA 0.512 4.936 4.320 0.174 0.000 0.265 96 K C -0.903 175.741 176.600 0.073 0.000 0.948 96 K CA -0.922 55.404 56.287 0.065 0.000 0.842 96 K CB 1.371 33.900 32.500 0.047 0.000 1.392 96 K HN 0.527 nan 8.250 nan 0.000 0.436 97 K N 2.241 122.679 120.400 0.063 0.000 2.448 97 K HA -0.038 4.387 4.320 0.174 0.000 0.278 97 K C -0.485 176.172 176.600 0.095 0.000 1.009 97 K CA -0.558 55.784 56.287 0.091 0.000 0.995 97 K CB 0.484 33.022 32.500 0.063 0.000 0.917 97 K HN 0.647 nan 8.250 nan 0.000 0.481 98 W N 7.269 128.571 121.300 0.004 0.000 2.476 98 W HA 0.020 4.786 4.660 0.177 0.000 0.338 98 W C -1.367 175.141 176.519 -0.019 0.000 1.328 98 W CA 0.229 57.565 57.345 -0.014 0.000 1.300 98 W CB 0.150 29.590 29.460 -0.033 0.000 1.252 98 W HN 0.402 nan 8.180 nan 0.000 0.568 99 L N 8.095 128.838 121.223 -0.800 0.000 2.676 99 L HA 0.186 4.631 4.340 0.174 0.000 0.262 99 L C -0.746 175.714 176.870 -0.682 0.000 0.965 99 L CA -0.704 53.826 54.840 -0.516 0.000 0.920 99 L CB 1.468 43.392 42.059 -0.225 0.000 1.260 99 L HN 0.489 nan 8.230 nan 0.000 0.422 100 R N 2.704 122.864 120.500 -0.566 0.000 2.216 100 R HA 0.358 4.802 4.340 0.174 0.000 0.332 100 R C -1.119 175.074 176.300 -0.178 0.000 1.056 100 R CA 0.120 55.995 56.100 -0.374 0.000 0.901 100 R CB 0.557 30.806 30.300 -0.086 0.000 1.039 100 R HN 0.478 nan 8.270 nan 0.000 0.456 101 D N 2.891 123.193 120.400 -0.164 0.000 2.375 101 D HA 0.119 4.863 4.640 0.174 0.000 0.259 101 D C -1.384 174.871 176.300 -0.075 0.000 1.235 101 D CA -0.277 53.667 54.000 -0.093 0.000 0.924 101 D CB 0.747 41.496 40.800 -0.084 0.000 1.143 101 D HN 0.635 nan 8.370 nan 0.000 0.529 102 E N 3.246 123.416 120.200 -0.050 0.000 2.134 102 E HA 0.421 4.875 4.350 0.174 0.000 0.278 102 E C -2.085 174.499 176.600 -0.028 0.000 0.959 102 E CA -1.990 54.387 56.400 -0.039 0.000 0.783 102 E CB 0.930 30.619 29.700 -0.019 0.000 1.095 102 E HN 0.157 nan 8.360 nan 0.000 0.399 103 P HA -0.036 nan 4.420 nan 0.000 0.267 103 P C -0.465 176.828 177.300 -0.013 0.000 1.201 103 P CA -0.096 62.993 63.100 -0.018 0.000 0.775 103 P CB 0.424 32.116 31.700 -0.014 0.000 0.854 104 T N -1.096 113.451 114.554 -0.011 0.000 2.788 104 T HA 0.191 4.645 4.350 0.174 0.000 0.287 104 T C 1.492 176.187 174.700 -0.007 0.000 1.007 104 T CA -0.708 61.385 62.100 -0.013 0.000 1.005 104 T CB 0.329 69.186 68.868 -0.020 0.000 1.012 104 T HN 0.111 nan 8.240 nan 0.000 0.530 105 I N 0.960 121.524 120.570 -0.009 0.000 2.264 105 I HA -0.151 4.124 4.170 0.174 0.000 0.248 105 I C 2.948 179.062 176.117 -0.005 0.000 1.111 105 I CA 1.679 62.978 61.300 -0.001 0.000 1.382 105 I CB -2.073 35.921 38.000 -0.010 0.000 1.060 105 I HN 0.901 nan 8.210 nan 0.000 0.418 106 A N 0.981 123.792 122.820 -0.016 0.000 1.883 106 A HA -0.228 4.197 4.320 0.174 0.000 0.217 106 A C 2.179 179.755 177.584 -0.012 0.000 1.186 106 A CA 1.809 53.834 52.037 -0.019 0.000 0.624 106 A CB -0.700 18.284 19.000 -0.026 0.000 0.822 106 A HN 0.537 nan 8.150 nan 0.000 0.444 107 E N -0.003 120.192 120.200 -0.008 0.000 2.268 107 E HA -0.053 4.402 4.350 0.174 0.000 0.195 107 E C 1.606 178.212 176.600 0.010 0.000 0.995 107 E CA 0.642 57.041 56.400 -0.003 0.000 0.836 107 E CB -0.284 29.413 29.700 -0.005 0.000 0.763 107 E HN 0.618 nan 8.360 nan 0.000 0.491 108 L N 0.677 121.913 121.223 0.021 0.000 2.456 108 L HA -0.059 4.385 4.340 0.174 0.000 0.224 108 L C 2.442 179.328 176.870 0.026 0.000 1.148 108 L CA 0.211 55.083 54.840 0.054 0.000 0.825 108 L CB -0.458 41.658 42.059 0.097 0.000 0.937 108 L HN 0.167 nan 8.230 nan 0.000 0.450 109 A N 1.495 124.313 122.820 -0.003 0.000 1.948 109 A HA -0.295 4.130 4.320 0.174 0.000 0.220 109 A C 2.295 179.863 177.584 -0.027 0.000 1.177 109 A CA 2.198 54.220 52.037 -0.025 0.000 0.636 109 A CB -0.414 18.570 19.000 -0.027 0.000 0.815 109 A HN 0.451 nan 8.150 nan 0.000 0.449 110 K N 0.813 121.207 120.400 -0.010 0.000 2.218 110 K HA -0.173 4.252 4.320 0.174 0.000 0.205 110 K C -0.343 176.251 176.600 -0.010 0.000 1.046 110 K CA 1.764 58.046 56.287 -0.008 0.000 0.933 110 K CB -0.360 32.142 32.500 0.003 0.000 0.728 110 K HN 0.367 nan 8.250 nan 0.000 0.454 111 D N 0.754 121.150 120.400 -0.007 0.000 3.085 111 D HA 0.058 4.803 4.640 0.174 0.000 0.243 111 D C 1.182 177.414 176.300 -0.113 0.000 1.232 111 D CA 0.493 54.480 54.000 -0.021 0.000 0.913 111 D CB 0.561 41.409 40.800 0.080 0.000 1.108 111 D HN 0.470 nan 8.370 nan 0.000 0.468 112 K N 0.416 120.766 120.400 -0.083 0.000 2.063 112 K HA -0.187 4.238 4.320 0.174 0.000 0.208 112 K C 2.117 178.658 176.600 -0.098 0.000 1.048 112 K CA 1.657 57.887 56.287 -0.094 0.000 0.928 112 K CB -0.676 31.788 32.500 -0.062 0.000 0.713 112 K HN 0.287 nan 8.250 nan 0.000 0.442 113 S N 0.370 116.029 115.700 -0.068 0.000 2.362 113 S HA -0.127 4.447 4.470 0.174 0.000 0.221 113 S C 2.106 176.670 174.600 -0.060 0.000 1.032 113 S CA 1.498 59.668 58.200 -0.050 0.000 0.973 113 S CB -0.149 63.037 63.200 -0.022 0.000 0.849 113 S HN 0.682 nan 8.310 nan 0.000 0.465 114 E N 0.822 120.983 120.200 -0.065 0.000 2.106 114 E HA -0.090 4.364 4.350 0.174 0.000 0.192 114 E C 2.490 178.973 176.600 -0.196 0.000 0.984 114 E CA 1.001 57.369 56.400 -0.054 0.000 0.806 114 E CB -0.123 29.620 29.700 0.072 0.000 0.750 114 E HN 0.484 nan 8.360 nan 0.000 0.458 115 R N 0.906 121.168 120.500 -0.397 0.000 2.082 115 R HA -0.194 4.251 4.340 0.174 0.000 0.234 115 R C 2.503 178.673 176.300 -0.217 0.000 1.136 115 R CA 1.749 57.575 56.100 -0.458 0.000 0.935 115 R CB -0.375 29.636 30.300 -0.481 0.000 0.842 115 R HN 0.215 nan 8.270 nan 0.000 0.430 116 Q N 0.026 119.730 119.800 -0.161 0.000 2.062 116 Q HA -0.255 4.190 4.340 0.174 0.000 0.209 116 Q C 2.265 178.233 176.000 -0.054 0.000 0.996 116 Q CA 2.037 57.778 55.803 -0.102 0.000 0.859 116 Q CB -0.336 28.355 28.738 -0.078 0.000 0.920 116 Q HN 0.436 nan 8.270 nan 0.000 0.415 117 A N 0.868 123.673 122.820 -0.025 0.000 1.883 117 A HA -0.205 4.220 4.320 0.174 0.000 0.217 117 A C 2.287 179.915 177.584 0.074 0.000 1.186 117 A CA 1.901 53.953 52.037 0.026 0.000 0.624 117 A CB -0.926 18.098 19.000 0.040 0.000 0.822 117 A HN 0.459 nan 8.150 nan 0.000 0.444 118 A N -0.467 122.400 122.820 0.078 0.000 1.898 118 A HA 0.005 4.429 4.320 0.174 0.000 0.216 118 A C 2.108 179.821 177.584 0.216 0.000 1.181 118 A CA 1.449 53.603 52.037 0.195 0.000 0.620 118 A CB -0.573 18.559 19.000 0.220 0.000 0.819 118 A HN 0.474 nan 8.150 nan 0.000 0.442 119 L N -0.978 120.242 121.223 -0.006 0.000 2.376 119 L HA -0.088 4.357 4.340 0.174 0.000 0.219 119 L C 2.765 179.567 176.870 -0.113 0.000 1.133 119 L CA 0.698 55.392 54.840 -0.243 0.000 0.816 119 L CB -0.312 41.555 42.059 -0.319 0.000 0.933 119 L HN 0.446 nan 8.230 nan 0.000 0.449 120 A N -1.012 121.821 122.820 0.021 0.000 2.081 120 A HA 0.070 4.495 4.320 0.174 0.000 0.214 120 A C 1.432 179.114 177.584 0.164 0.000 1.158 120 A CA 0.148 52.221 52.037 0.062 0.000 0.724 120 A CB -0.083 18.936 19.000 0.031 0.000 0.826 120 A HN 0.311 nan 8.150 nan 0.000 0.463 121 S N 0.002 115.848 115.700 0.244 0.000 2.608 121 S HA 0.517 5.091 4.470 0.174 0.000 0.261 121 S C 0.715 175.548 174.600 0.387 0.000 1.314 121 S CA -0.215 58.142 58.200 0.263 0.000 0.992 121 S CB 0.753 64.103 63.200 0.250 0.000 0.935 121 S HN 0.746 nan 8.310 nan 0.000 0.564 122 A N 2.568 125.504 122.820 0.195 0.000 2.492 122 A HA 0.352 4.776 4.320 0.174 0.000 0.236 122 A C -2.070 175.442 177.584 -0.121 0.000 1.078 122 A CA -0.917 51.172 52.037 0.087 0.000 0.773 122 A CB -0.851 18.142 19.000 -0.013 0.000 1.023 122 A HN 0.566 nan 8.150 nan 0.000 0.504 123 P HA -0.017 nan 4.420 nan 0.000 0.269 123 P C 0.356 177.374 177.300 -0.471 0.000 1.209 123 P CA 0.146 62.506 63.100 -1.233 0.000 0.776 123 P CB 0.406 31.337 31.700 -1.282 0.000 0.876 124 H N 1.450 120.297 119.070 -0.371 0.000 2.436 124 H HA -0.001 4.660 4.556 0.175 0.000 0.294 124 H C -0.434 174.778 175.328 -0.194 0.000 1.048 124 H CA 1.258 57.172 56.048 -0.223 0.000 1.353 124 H CB 0.446 30.070 29.762 -0.230 0.000 1.414 124 H HN 0.468 nan 8.280 nan 0.000 0.536 125 D N -1.228 119.151 120.400 -0.036 0.000 2.609 125 D HA 0.270 5.015 4.640 0.174 0.000 0.239 125 D C -1.073 175.175 176.300 -0.087 0.000 1.229 125 D CA -0.537 53.442 54.000 -0.035 0.000 0.808 125 D CB 2.028 42.864 40.800 0.060 0.000 1.448 125 D HN -0.146 nan 8.370 nan 0.000 0.433 126 T N 0.598 115.115 114.554 -0.062 0.000 2.906 126 T HA 0.625 5.079 4.350 0.174 0.000 0.302 126 T C -0.362 174.337 174.700 -0.001 0.000 1.002 126 T CA -0.592 61.478 62.100 -0.049 0.000 0.988 126 T CB 0.833 69.665 68.868 -0.059 0.000 0.972 126 T HN 0.384 nan 8.240 nan 0.000 0.447 127 V N 0.545 120.475 119.914 0.027 0.000 3.105 127 V HA 0.681 4.905 4.120 0.174 0.000 0.311 127 V C -0.014 176.114 176.094 0.057 0.000 1.282 127 V CA -0.809 61.515 62.300 0.040 0.000 1.065 127 V CB 1.668 33.520 31.823 0.049 0.000 1.136 127 V HN 0.481 nan 8.190 nan 0.000 0.469 128 D N -0.142 120.295 120.400 0.061 0.000 2.197 128 D HA 0.211 4.956 4.640 0.174 0.000 0.212 128 D C 0.317 176.677 176.300 0.099 0.000 0.963 128 D CA 1.380 55.427 54.000 0.079 0.000 0.864 128 D CB 0.723 41.564 40.800 0.068 0.000 1.009 128 D HN 0.343 nan 8.370 nan 0.000 0.479 129 V N 1.206 121.170 119.914 0.082 0.000 2.760 129 V HA 0.302 4.527 4.120 0.174 0.000 0.309 129 V C -0.416 175.722 176.094 0.074 0.000 1.077 129 V CA -0.825 61.527 62.300 0.086 0.000 0.910 129 V CB 2.982 34.844 31.823 0.065 0.000 1.008 129 V HN -0.234 nan 8.190 nan 0.000 0.424 130 V N 4.975 124.938 119.914 0.082 0.000 2.398 130 V HA 0.501 4.726 4.120 0.174 0.000 0.286 130 V C -0.245 175.880 176.094 0.052 0.000 1.026 130 V CA -0.589 61.751 62.300 0.067 0.000 0.868 130 V CB 1.882 33.750 31.823 0.076 0.000 0.982 130 V HN 0.604 nan 8.190 nan 0.000 0.443 131 V N 5.684 125.616 119.914 0.030 0.000 2.398 131 V HA 0.410 4.635 4.120 0.174 0.000 0.286 131 V C -0.095 175.997 176.094 -0.004 0.000 1.026 131 V CA -0.593 61.716 62.300 0.014 0.000 0.868 131 V CB 1.844 33.665 31.823 -0.003 0.000 0.982 131 V HN 0.605 nan 8.190 nan 0.000 0.443 132 V N 4.162 124.080 119.914 0.007 0.000 2.328 132 V HA 0.878 5.102 4.120 0.174 0.000 0.278 132 V C 0.553 176.640 176.094 -0.012 0.000 1.021 132 V CA 0.261 62.559 62.300 -0.003 0.000 0.838 132 V CB 0.617 32.446 31.823 0.010 0.000 0.999 132 V HN 1.281 nan 8.190 nan 0.000 0.447 133 G N 3.649 112.427 108.800 -0.036 0.000 3.187 133 G HA2 -0.012 4.053 3.960 0.174 0.000 0.682 133 G HA3 -0.012 4.053 3.960 0.174 0.000 0.682 133 G C -0.129 174.713 174.900 -0.097 0.000 1.266 133 G CA -0.312 44.766 45.100 -0.037 0.000 0.902 133 G HN 1.186 nan 8.290 nan 0.000 0.589 134 S N 1.317 116.949 115.700 -0.114 0.000 2.519 134 S HA 0.610 5.185 4.470 0.174 0.000 0.245 134 S C 1.292 175.915 174.600 0.037 0.000 1.152 134 S CA 0.607 58.655 58.200 -0.254 0.000 1.175 134 S CB 0.688 63.703 63.200 -0.309 0.000 0.829 134 S HN 1.738 nan 8.310 nan 0.000 0.472 135 G N 1.187 110.033 108.800 0.076 0.000 2.504 135 G HA2 0.497 4.562 3.960 0.174 0.000 0.257 135 G HA3 0.497 4.562 3.960 0.174 0.000 0.257 135 G C 1.015 176.058 174.900 0.238 0.000 1.451 135 G CA -0.319 44.870 45.100 0.149 0.000 1.059 135 G HN 0.425 nan 8.290 nan 0.000 0.550 136 G N -0.238 108.677 108.800 0.192 0.000 2.421 136 G HA2 0.058 4.123 3.960 0.174 0.000 0.216 136 G HA3 0.058 4.123 3.960 0.174 0.000 0.216 136 G C 1.958 176.993 174.900 0.226 0.000 1.171 136 G CA 1.858 47.082 45.100 0.207 0.000 0.775 136 G HN 0.884 nan 8.290 nan 0.000 0.543 137 A N 0.699 123.629 122.820 0.184 0.000 1.930 137 A HA 0.223 4.648 4.320 0.174 0.000 0.217 137 A C 2.656 180.333 177.584 0.156 0.000 1.175 137 A CA 1.996 54.139 52.037 0.176 0.000 0.627 137 A CB -0.901 18.188 19.000 0.148 0.000 0.815 137 A HN 0.492 nan 8.150 nan 0.000 0.443 138 G N -1.230 107.639 108.800 0.115 0.000 2.414 138 G HA2 -0.101 3.963 3.960 0.174 0.000 0.215 138 G HA3 -0.101 3.963 3.960 0.174 0.000 0.215 138 G C 1.347 176.272 174.900 0.043 0.000 1.188 138 G CA 0.967 46.087 45.100 0.034 0.000 0.783 138 G HN 0.380 nan 8.290 nan 0.000 0.537 139 F N 1.873 121.880 119.950 0.095 0.000 2.171 139 F HA -0.063 4.567 4.527 0.172 0.000 0.300 139 F C 3.138 179.016 175.800 0.130 0.000 1.090 139 F CA 1.513 59.568 58.000 0.091 0.000 1.293 139 F CB -0.295 38.747 39.000 0.071 0.000 1.013 139 F HN 0.080 nan 8.300 nan 0.000 0.486 140 S N -0.171 115.749 115.700 0.368 0.000 2.368 140 S HA -0.199 4.376 4.470 0.174 0.000 0.225 140 S C 2.359 177.193 174.600 0.390 0.000 1.030 140 S CA 1.101 59.583 58.200 0.471 0.000 0.999 140 S CB -0.739 62.762 63.200 0.503 0.000 0.844 140 S HN 0.380 nan 8.310 nan 0.000 0.459 141 A N 1.590 124.543 122.820 0.222 0.000 1.898 141 A HA 0.163 4.587 4.320 0.174 0.000 0.216 141 A C 2.371 180.022 177.584 0.113 0.000 1.181 141 A CA 1.646 53.755 52.037 0.120 0.000 0.620 141 A CB -1.154 17.886 19.000 0.067 0.000 0.819 141 A HN 0.503 nan 8.150 nan 0.000 0.442 142 A N 0.062 122.951 122.820 0.116 0.000 1.883 142 A HA -0.145 4.279 4.320 0.174 0.000 0.217 142 A C 2.130 179.794 177.584 0.134 0.000 1.186 142 A CA 1.725 53.817 52.037 0.092 0.000 0.624 142 A CB -0.668 18.366 19.000 0.056 0.000 0.822 142 A HN 0.500 nan 8.150 nan 0.000 0.444 143 I N 0.180 120.873 120.570 0.205 0.000 2.252 143 I HA -0.218 4.057 4.170 0.174 0.000 0.245 143 I C 2.859 179.128 176.117 0.252 0.000 1.102 143 I CA 1.624 63.056 61.300 0.221 0.000 1.385 143 I CB -0.159 37.981 38.000 0.232 0.000 1.064 143 I HN 0.512 nan 8.210 nan 0.000 0.414 144 S N 0.878 116.749 115.700 0.286 0.000 2.436 144 S HA 0.018 4.592 4.470 0.174 0.000 0.228 144 S C 2.121 176.759 174.600 0.063 0.000 1.014 144 S CA 0.653 58.952 58.200 0.165 0.000 0.950 144 S CB -0.145 63.071 63.200 0.027 0.000 0.784 144 S HN 0.350 nan 8.310 nan 0.000 0.504 145 A N 1.516 124.367 122.820 0.052 0.000 1.897 145 A HA 0.062 4.486 4.320 0.174 0.000 0.215 145 A C 2.387 179.998 177.584 0.044 0.000 1.181 145 A CA 1.827 53.878 52.037 0.024 0.000 0.620 145 A CB -1.528 17.482 19.000 0.018 0.000 0.821 145 A HN 0.565 nan 8.150 nan 0.000 0.443 146 T N 0.464 115.057 114.554 0.066 0.000 2.746 146 T HA -0.107 4.347 4.350 0.174 0.000 0.267 146 T C 1.150 175.886 174.700 0.060 0.000 1.039 146 T CA 1.558 63.694 62.100 0.059 0.000 1.142 146 T CB -0.372 68.535 68.868 0.064 0.000 0.866 146 T HN 0.407 nan 8.240 nan 0.000 0.444 147 D N 0.920 121.369 120.400 0.082 0.000 2.363 147 D HA 0.081 4.825 4.640 0.174 0.000 0.226 147 D C 1.407 177.737 176.300 0.050 0.000 1.020 147 D CA 0.379 54.425 54.000 0.078 0.000 0.892 147 D CB -0.066 40.808 40.800 0.123 0.000 0.900 147 D HN 0.231 nan 8.370 nan 0.000 0.531 148 S N -0.962 114.760 115.700 0.037 0.000 2.572 148 S HA 0.321 4.896 4.470 0.174 0.000 0.228 148 S C 1.426 176.039 174.600 0.021 0.000 0.963 148 S CA 0.289 58.501 58.200 0.019 0.000 0.939 148 S CB 0.763 63.965 63.200 0.004 0.000 0.804 148 S HN 0.386 nan 8.310 nan 0.000 0.480 149 G N 1.332 110.148 108.800 0.026 0.000 2.143 149 G HA2 -0.186 3.879 3.960 0.174 0.000 0.249 149 G HA3 -0.186 3.879 3.960 0.174 0.000 0.249 149 G C 0.078 174.994 174.900 0.026 0.000 0.981 149 G CA 0.023 45.137 45.100 0.024 0.000 0.665 149 G HN 0.824 nan 8.290 nan 0.000 0.528 150 A N -0.454 122.385 122.820 0.031 0.000 2.312 150 A HA 0.808 5.232 4.320 0.174 0.000 0.326 150 A C 0.209 177.815 177.584 0.037 0.000 1.172 150 A CA -0.050 52.009 52.037 0.036 0.000 0.821 150 A CB 1.108 20.131 19.000 0.039 0.000 1.166 150 A HN 0.752 nan 8.150 nan 0.000 0.493 151 K N 1.771 122.193 120.400 0.037 0.000 2.258 151 K HA 0.517 4.941 4.320 0.174 0.000 0.284 151 K C -1.080 175.546 176.600 0.043 0.000 1.051 151 K CA 0.114 56.423 56.287 0.036 0.000 0.923 151 K CB 0.662 33.180 32.500 0.030 0.000 1.046 151 K HN 0.367 nan 8.250 nan 0.000 0.474 152 V N 5.841 125.780 119.914 0.042 0.000 2.769 152 V HA 0.529 4.753 4.120 0.174 0.000 0.312 152 V C -0.250 175.870 176.094 0.043 0.000 1.061 152 V CA -0.901 61.425 62.300 0.045 0.000 0.931 152 V CB 1.788 33.636 31.823 0.043 0.000 1.010 152 V HN 0.696 nan 8.190 nan 0.000 0.433 153 I N 4.200 124.798 120.570 0.046 0.000 2.406 153 I HA 0.429 4.703 4.170 0.174 0.000 0.290 153 I C -1.046 175.086 176.117 0.026 0.000 0.999 153 I CA -0.594 60.735 61.300 0.047 0.000 1.124 153 I CB 1.781 39.824 38.000 0.071 0.000 1.289 153 I HN 0.364 nan 8.210 nan 0.000 0.441 154 L N 8.918 130.141 121.223 0.000 0.000 2.287 154 L HA 0.642 5.086 4.340 0.174 0.000 0.287 154 L C -0.493 176.350 176.870 -0.045 0.000 1.022 154 L CA -0.353 54.456 54.840 -0.050 0.000 0.814 154 L CB 1.089 43.068 42.059 -0.133 0.000 1.217 154 L HN 0.473 nan 8.230 nan 0.000 0.420 155 I N 1.267 121.812 120.570 -0.041 0.000 2.603 155 I HA 0.816 5.091 4.170 0.174 0.000 0.300 155 I C -1.035 175.061 176.117 -0.036 0.000 1.017 155 I CA -0.717 60.570 61.300 -0.021 0.000 1.098 155 I CB 2.155 40.152 38.000 -0.004 0.000 1.279 155 I HN 0.636 nan 8.210 nan 0.000 0.437 156 E N 4.439 124.631 120.200 -0.014 0.000 2.241 156 E HA 0.288 4.743 4.350 0.174 0.000 0.263 156 E C -0.032 176.578 176.600 0.016 0.000 0.882 156 E CA -0.831 55.565 56.400 -0.007 0.000 0.769 156 E CB 1.974 31.671 29.700 -0.005 0.000 1.185 156 E HN 0.758 nan 8.360 nan 0.000 0.415 157 K N 2.977 123.388 120.400 0.018 0.000 2.228 157 K HA 0.111 4.535 4.320 0.174 0.000 0.202 157 K C 0.268 176.900 176.600 0.053 0.000 1.051 157 K CA 0.408 56.707 56.287 0.020 0.000 0.960 157 K CB 0.103 32.608 32.500 0.009 0.000 0.743 157 K HN 0.343 nan 8.250 nan 0.000 0.458 158 E N 1.538 121.787 120.200 0.081 0.000 2.391 158 E HA 0.029 4.484 4.350 0.174 0.000 0.255 158 E C -1.794 174.865 176.600 0.097 0.000 1.187 158 E CA -1.888 54.592 56.400 0.132 0.000 0.941 158 E CB 0.263 30.057 29.700 0.156 0.000 1.010 158 E HN 0.060 nan 8.360 nan 0.000 0.458 159 P HA -0.000 nan 4.420 nan 0.000 0.240 159 P C 0.406 177.700 177.300 -0.010 0.000 1.190 159 P CA 0.533 63.672 63.100 0.066 0.000 0.781 159 P CB 0.292 32.046 31.700 0.090 0.000 0.931 160 V N -1.967 117.893 119.914 -0.089 0.000 2.864 160 V HA 0.554 4.778 4.120 0.174 0.000 0.314 160 V C 0.463 176.515 176.094 -0.069 0.000 1.073 160 V CA -1.763 60.470 62.300 -0.111 0.000 0.956 160 V CB 1.921 33.605 31.823 -0.232 0.000 1.023 160 V HN -0.026 nan 8.190 nan 0.000 0.435 161 I N 0.510 121.056 120.570 -0.039 0.000 3.156 161 I HA 0.859 5.133 4.170 0.174 0.000 0.306 161 I C 1.228 177.338 176.117 -0.010 0.000 1.048 161 I CA 0.241 61.572 61.300 0.052 0.000 1.207 161 I CB 1.004 39.132 38.000 0.215 0.000 1.456 161 I HN 1.299 nan 8.210 nan 0.000 0.616 162 G N 0.778 109.639 108.800 0.102 0.000 2.232 162 G HA2 -0.022 4.042 3.960 0.174 0.000 0.226 162 G HA3 -0.022 4.042 3.960 0.174 0.000 0.226 162 G C 0.939 175.845 174.900 0.010 0.000 0.996 162 G CA 0.131 45.262 45.100 0.050 0.000 0.626 162 G HN 2.094 nan 8.290 nan 0.000 0.509 163 G N 0.744 109.539 108.800 -0.009 0.000 2.594 163 G HA2 -0.366 3.698 3.960 0.174 0.000 0.297 163 G HA3 -0.366 3.698 3.960 0.174 0.000 0.297 163 G C 0.743 175.632 174.900 -0.017 0.000 1.273 163 G CA 0.918 46.020 45.100 0.004 0.000 0.974 163 G HN 1.063 nan 8.290 nan 0.000 0.552 164 N N 1.122 119.822 118.700 0.001 0.000 2.422 164 N HA 0.191 5.036 4.740 0.174 0.000 0.181 164 N C 2.339 177.858 175.510 0.016 0.000 1.080 164 N CA 1.317 54.366 53.050 -0.002 0.000 0.893 164 N CB -0.178 38.301 38.487 -0.013 0.000 0.973 164 N HN 0.786 nan 8.380 nan 0.000 0.456 165 A N 1.787 124.626 122.820 0.032 0.000 2.015 165 A HA -0.156 4.269 4.320 0.174 0.000 0.219 165 A C 2.012 179.619 177.584 0.038 0.000 1.163 165 A CA 1.082 53.151 52.037 0.054 0.000 0.646 165 A CB -0.299 18.749 19.000 0.081 0.000 0.806 165 A HN 0.438 nan 8.150 nan 0.000 0.448 166 K N -0.057 120.343 120.400 -0.000 0.000 2.442 166 K HA 0.082 4.507 4.320 0.174 0.000 0.198 166 K C 0.958 177.562 176.600 0.006 0.000 1.042 166 K CA 1.146 57.418 56.287 -0.026 0.000 0.958 166 K CB -0.341 32.080 32.500 -0.131 0.000 0.766 166 K HN 0.456 nan 8.250 nan 0.000 0.474 167 L N 0.786 122.024 121.223 0.024 0.000 2.640 167 L HA 0.294 4.738 4.340 0.174 0.000 0.230 167 L C 0.712 177.631 176.870 0.081 0.000 1.123 167 L CA -0.608 54.269 54.840 0.061 0.000 0.900 167 L CB 0.137 42.232 42.059 0.059 0.000 1.146 167 L HN 0.123 nan 8.230 nan 0.000 0.484 168 A N 0.430 123.299 122.820 0.081 0.000 2.520 168 A HA 0.478 4.902 4.320 0.174 0.000 0.245 168 A C 0.976 178.616 177.584 0.093 0.000 1.072 168 A CA 0.753 52.849 52.037 0.098 0.000 0.761 168 A CB 0.539 19.596 19.000 0.095 0.000 1.004 168 A HN 0.342 nan 8.150 nan 0.000 0.499 169 A N 3.181 126.061 122.820 0.101 0.000 2.050 169 A HA 0.454 4.879 4.320 0.174 0.000 0.214 169 A C 2.177 179.809 177.584 0.080 0.000 1.577 169 A CA 1.148 53.236 52.037 0.086 0.000 0.752 169 A CB -1.197 17.867 19.000 0.108 0.000 1.220 169 A HN 1.409 nan 8.150 nan 0.000 0.543 170 G N -0.326 108.528 108.800 0.091 0.000 2.624 170 G HA2 0.243 4.308 3.960 0.174 0.000 0.221 170 G HA3 0.243 4.308 3.960 0.174 0.000 0.221 170 G C 0.984 175.926 174.900 0.070 0.000 1.169 170 G CA 1.514 46.660 45.100 0.075 0.000 0.771 170 G HN 1.928 nan 8.290 nan 0.000 0.598 171 G N -2.129 106.722 108.800 0.086 0.000 2.361 171 G HA2 0.357 4.421 3.960 0.174 0.000 0.305 171 G HA3 0.357 4.421 3.960 0.174 0.000 0.305 171 G C -1.028 173.941 174.900 0.116 0.000 1.367 171 G CA -0.106 45.054 45.100 0.101 0.000 0.951 171 G HN 0.649 nan 8.290 nan 0.000 0.615 172 M N 1.577 121.267 119.600 0.149 0.000 2.114 172 M HA 0.432 5.017 4.480 0.174 0.000 0.332 172 M C -0.534 175.871 176.300 0.175 0.000 1.014 172 M CA -0.932 54.452 55.300 0.140 0.000 0.956 172 M CB 0.788 33.462 32.600 0.122 0.000 1.551 172 M HN 0.494 nan 8.290 nan 0.000 0.427 173 N N 3.605 122.394 118.700 0.149 0.000 2.492 173 N HA 0.530 5.375 4.740 0.174 0.000 0.262 173 N C -0.930 174.662 175.510 0.137 0.000 1.202 173 N CA 0.220 53.374 53.050 0.173 0.000 0.926 173 N CB 1.188 39.752 38.487 0.127 0.000 1.078 173 N HN 0.757 nan 8.380 nan 0.000 0.454 174 A N 0.289 123.213 122.820 0.174 0.000 2.612 174 A HA 0.875 5.299 4.320 0.174 0.000 0.293 174 A C -1.551 176.168 177.584 0.226 0.000 1.075 174 A CA -0.551 51.531 52.037 0.076 0.000 0.680 174 A CB 1.386 20.264 19.000 -0.203 0.000 1.279 174 A HN 0.711 nan 8.150 nan 0.000 0.411 175 A N -0.655 122.281 122.820 0.193 0.000 2.574 175 A HA 0.572 4.997 4.320 0.174 0.000 0.297 175 A C -0.845 176.905 177.584 0.277 0.000 1.062 175 A CA -0.468 51.728 52.037 0.264 0.000 0.686 175 A CB 0.266 19.386 19.000 0.200 0.000 1.285 175 A HN 1.950 nan 8.150 nan 0.000 0.403 176 W N 2.730 124.074 121.300 0.074 0.000 8.483 176 W HA -0.152 4.612 4.660 0.173 0.000 0.421 176 W C 1.165 177.725 176.519 0.068 0.000 1.739 176 W CA 1.672 59.057 57.345 0.068 0.000 1.339 176 W CB -1.070 28.420 29.460 0.051 0.000 2.977 176 W HN 0.927 nan 8.180 nan 0.000 1.763 177 T N -1.703 112.967 114.554 0.193 0.000 2.849 177 T HA 0.150 4.604 4.350 0.174 0.000 0.284 177 T C 1.189 175.833 174.700 -0.094 0.000 1.004 177 T CA 0.035 62.162 62.100 0.046 0.000 1.021 177 T CB 1.375 70.338 68.868 0.159 0.000 1.013 177 T HN 0.122 nan 8.240 nan 0.000 0.527 178 D N 0.768 121.122 120.400 -0.076 0.000 2.178 178 D HA -0.068 4.677 4.640 0.174 0.000 0.202 178 D C 2.122 178.408 176.300 -0.022 0.000 0.974 178 D CA 1.144 55.086 54.000 -0.097 0.000 0.841 178 D CB -0.209 40.551 40.800 -0.066 0.000 0.953 178 D HN 0.601 nan 8.370 nan 0.000 0.478 179 Q N 0.697 120.538 119.800 0.070 0.000 2.050 179 Q HA -0.088 4.357 4.340 0.174 0.000 0.202 179 Q C 2.196 178.242 176.000 0.077 0.000 0.980 179 Q CA 1.048 56.913 55.803 0.104 0.000 0.840 179 Q CB -0.298 28.572 28.738 0.221 0.000 0.898 179 Q HN 0.381 nan 8.270 nan 0.000 0.424 180 Q N 0.430 120.310 119.800 0.133 0.000 2.084 180 Q HA -0.162 4.282 4.340 0.174 0.000 0.202 180 Q C 1.890 177.970 176.000 0.132 0.000 0.978 180 Q CA 1.320 57.205 55.803 0.137 0.000 0.844 180 Q CB -0.054 28.872 28.738 0.313 0.000 0.898 180 Q HN 0.313 nan 8.270 nan 0.000 0.426 181 K N 0.072 120.482 120.400 0.018 0.000 2.097 181 K HA -0.070 4.355 4.320 0.174 0.000 0.205 181 K C 1.887 178.488 176.600 0.002 0.000 1.050 181 K CA 1.105 57.372 56.287 -0.034 0.000 0.938 181 K CB -0.058 32.270 32.500 -0.286 0.000 0.718 181 K HN 0.101 nan 8.250 nan 0.000 0.442 182 A N 0.897 123.712 122.820 -0.008 0.000 2.168 182 A HA -0.053 4.372 4.320 0.174 0.000 0.215 182 A C 1.562 179.156 177.584 0.016 0.000 1.152 182 A CA 1.125 53.162 52.037 0.000 0.000 0.716 182 A CB 0.044 19.041 19.000 -0.004 0.000 0.794 182 A HN 0.008 nan 8.150 nan 0.000 0.465 183 K N -0.168 120.250 120.400 0.029 0.000 2.399 183 K HA 0.152 4.576 4.320 0.174 0.000 0.204 183 K C -0.109 176.519 176.600 0.047 0.000 1.023 183 K CA -0.093 56.210 56.287 0.026 0.000 1.127 183 K CB 0.248 32.752 32.500 0.008 0.000 0.856 183 K HN 0.214 nan 8.250 nan 0.000 0.514 184 K N 0.160 120.601 120.400 0.068 0.000 3.071 184 K HA -0.220 4.204 4.320 0.174 0.000 0.265 184 K C -0.486 176.189 176.600 0.125 0.000 1.060 184 K CA 0.738 57.080 56.287 0.092 0.000 0.767 184 K CB -2.365 30.171 32.500 0.060 0.000 1.241 184 K HN 0.288 nan 8.250 nan 0.000 0.486 185 I N 0.783 121.459 120.570 0.177 0.000 2.428 185 I HA 0.149 4.424 4.170 0.174 0.000 0.296 185 I C 0.651 176.988 176.117 0.366 0.000 0.985 185 I CA -0.412 61.004 61.300 0.193 0.000 1.260 185 I CB 1.715 39.808 38.000 0.156 0.000 1.389 185 I HN -0.105 nan 8.210 nan 0.000 0.484 186 T N 4.118 118.749 114.554 0.127 0.000 2.786 186 T HA 0.402 4.857 4.350 0.174 0.000 0.283 186 T C -0.736 173.636 174.700 -0.547 0.000 0.992 186 T CA -0.461 61.509 62.100 -0.217 0.000 0.954 186 T CB 1.344 70.093 68.868 -0.199 0.000 0.934 186 T HN 0.552 nan 8.240 nan 0.000 0.440 187 D N 1.091 120.725 120.400 -1.276 0.000 2.812 187 D HA 0.724 5.468 4.640 0.174 0.000 0.318 187 D C -1.088 174.813 176.300 -0.665 0.000 1.234 187 D CA -0.286 53.324 54.000 -0.650 0.000 0.989 187 D CB 2.011 42.700 40.800 -0.185 0.000 1.442 187 D HN 0.587 nan 8.370 nan 0.000 0.537 188 S N -1.544 114.029 115.700 -0.212 0.000 2.587 188 S HA 0.539 5.113 4.470 0.174 0.000 0.269 188 S C -2.565 172.074 174.600 0.065 0.000 1.154 188 S CA -0.877 57.299 58.200 -0.041 0.000 0.824 188 S CB 1.921 65.069 63.200 -0.086 0.000 1.118 188 S HN 0.245 nan 8.310 nan 0.000 0.462 189 P HA 0.046 nan 4.420 nan 0.000 0.221 189 P C 0.787 178.158 177.300 0.118 0.000 1.150 189 P CA 1.198 64.370 63.100 0.120 0.000 0.800 189 P CB -0.043 31.726 31.700 0.113 0.000 0.787 190 E N -0.387 119.850 120.200 0.062 0.000 2.106 190 E HA -0.127 4.327 4.350 0.174 0.000 0.192 190 E C 1.865 178.531 176.600 0.111 0.000 0.984 190 E CA 0.632 57.064 56.400 0.052 0.000 0.806 190 E CB -1.320 28.372 29.700 -0.013 0.000 0.750 190 E HN 0.136 nan 8.360 nan 0.000 0.458 191 L N 0.347 121.606 121.223 0.060 0.000 2.056 191 L HA -0.041 4.403 4.340 0.174 0.000 0.207 191 L C 2.220 179.142 176.870 0.087 0.000 1.078 191 L CA 1.760 56.631 54.840 0.050 0.000 0.749 191 L CB -0.485 41.564 42.059 -0.016 0.000 0.901 191 L HN 0.239 nan 8.230 nan 0.000 0.433 192 M N -1.695 117.966 119.600 0.102 0.000 2.080 192 M HA -0.272 4.313 4.480 0.174 0.000 0.260 192 M C 2.279 178.662 176.300 0.138 0.000 1.068 192 M CA 2.283 57.650 55.300 0.112 0.000 1.109 192 M CB -0.477 32.198 32.600 0.125 0.000 1.342 192 M HN 0.308 nan 8.290 nan 0.000 0.405 193 F N 1.761 121.733 119.950 0.037 0.000 2.065 193 F HA -0.237 4.397 4.527 0.178 0.000 0.298 193 F C 2.466 178.280 175.800 0.023 0.000 1.112 193 F CA 3.191 61.212 58.000 0.034 0.000 1.212 193 F CB -1.115 37.903 39.000 0.030 0.000 0.975 193 F HN 0.387 nan 8.300 nan 0.000 0.476 194 E N 0.208 120.583 120.200 0.292 0.000 2.077 194 E HA -0.230 4.225 4.350 0.174 0.000 0.193 194 E C 1.764 178.368 176.600 0.006 0.000 0.989 194 E CA 1.724 58.216 56.400 0.154 0.000 0.800 194 E CB -1.236 28.569 29.700 0.175 0.000 0.746 194 E HN 0.588 nan 8.360 nan 0.000 0.452 195 D N -0.084 120.325 120.400 0.015 0.000 2.144 195 D HA -0.089 4.656 4.640 0.174 0.000 0.200 195 D C 2.140 178.408 176.300 -0.053 0.000 0.978 195 D CA 1.805 55.797 54.000 -0.013 0.000 0.833 195 D CB -0.569 40.234 40.800 0.005 0.000 0.961 195 D HN 0.454 nan 8.370 nan 0.000 0.470 196 T N 1.303 115.806 114.554 -0.085 0.000 2.643 196 T HA -0.122 4.333 4.350 0.174 0.000 0.264 196 T C 2.016 176.609 174.700 -0.178 0.000 1.045 196 T CA 0.942 62.974 62.100 -0.114 0.000 1.155 196 T CB -0.079 68.720 68.868 -0.115 0.000 0.863 196 T HN 0.038 nan 8.240 nan 0.000 0.420 197 M N 1.527 120.940 119.600 -0.311 0.000 2.073 197 M HA -0.129 4.455 4.480 0.174 0.000 0.258 197 M C 2.552 178.764 176.300 -0.148 0.000 1.070 197 M CA 1.733 56.867 55.300 -0.276 0.000 1.103 197 M CB -1.411 30.975 32.600 -0.357 0.000 1.321 197 M HN 0.276 nan 8.290 nan 0.000 0.405 198 K N 0.201 120.535 120.400 -0.110 0.000 2.032 198 K HA -0.099 4.326 4.320 0.174 0.000 0.209 198 K C 2.147 178.706 176.600 -0.069 0.000 1.048 198 K CA 1.730 57.977 56.287 -0.066 0.000 0.927 198 K CB -1.560 30.917 32.500 -0.039 0.000 0.712 198 K HN 0.589 nan 8.250 nan 0.000 0.441 199 G N -0.369 108.388 108.800 -0.073 0.000 2.476 199 G HA2 -0.146 3.919 3.960 0.174 0.000 0.218 199 G HA3 -0.146 3.919 3.960 0.174 0.000 0.218 199 G C 1.694 176.543 174.900 -0.085 0.000 1.164 199 G CA 0.933 45.992 45.100 -0.069 0.000 0.768 199 G HN 0.701 nan 8.290 nan 0.000 0.560 200 G N -1.111 107.629 108.800 -0.100 0.000 3.181 200 G HA2 0.328 4.392 3.960 0.174 0.000 0.219 200 G HA3 0.328 4.392 3.960 0.174 0.000 0.219 200 G C 0.575 175.381 174.900 -0.156 0.000 1.182 200 G CA 0.501 45.525 45.100 -0.128 0.000 0.791 200 G HN 0.517 nan 8.290 nan 0.000 0.537 201 Q N -0.700 119.029 119.800 -0.119 0.000 2.506 201 Q HA -0.191 4.253 4.340 0.174 0.000 0.268 201 Q C 0.666 176.614 176.000 -0.087 0.000 1.002 201 Q CA 0.450 56.193 55.803 -0.101 0.000 1.052 201 Q CB -1.720 26.948 28.738 -0.116 0.000 1.383 201 Q HN 0.554 nan 8.270 nan 0.000 0.537 202 N N -1.388 117.259 118.700 -0.089 0.000 2.778 202 N HA -0.234 4.610 4.740 0.174 0.000 0.249 202 N C 0.335 175.808 175.510 -0.062 0.000 1.069 202 N CA 1.352 54.360 53.050 -0.069 0.000 0.831 202 N CB -0.509 37.957 38.487 -0.036 0.000 1.142 202 N HN 0.338 nan 8.380 nan 0.000 0.573 203 I N 0.893 121.408 120.570 -0.092 0.000 2.852 203 I HA 0.004 4.278 4.170 0.174 0.000 0.264 203 I C 1.129 177.208 176.117 -0.063 0.000 1.179 203 I CA 0.408 61.663 61.300 -0.076 0.000 1.480 203 I CB -0.714 37.195 38.000 -0.152 0.000 1.111 203 I HN 0.139 nan 8.210 nan 0.000 0.441 204 N N 2.439 121.084 118.700 -0.092 0.000 2.329 204 N HA -0.105 4.740 4.740 0.174 0.000 0.237 204 N C 0.164 175.641 175.510 -0.055 0.000 1.258 204 N CA 0.125 53.124 53.050 -0.085 0.000 0.866 204 N CB 0.586 38.998 38.487 -0.124 0.000 1.102 204 N HN 0.106 nan 8.380 nan 0.000 0.440 205 D N 1.535 121.909 120.400 -0.044 0.000 2.339 205 D HA 0.096 4.841 4.640 0.174 0.000 0.256 205 D C -1.666 174.643 176.300 0.014 0.000 1.214 205 D CA -2.091 51.903 54.000 -0.009 0.000 0.877 205 D CB 1.159 41.953 40.800 -0.011 0.000 1.111 205 D HN 0.271 nan 8.370 nan 0.000 0.478 206 P HA -0.070 nan 4.420 nan 0.000 0.218 206 P C 1.003 178.428 177.300 0.209 0.000 1.149 206 P CA 1.047 64.240 63.100 0.155 0.000 0.817 206 P CB 0.137 31.960 31.700 0.204 0.000 0.785 207 A N -0.643 122.257 122.820 0.132 0.000 1.933 207 A HA -0.141 4.284 4.320 0.174 0.000 0.218 207 A C 2.048 179.714 177.584 0.137 0.000 1.175 207 A CA 1.320 53.431 52.037 0.123 0.000 0.628 207 A CB -1.472 17.579 19.000 0.085 0.000 0.814 207 A HN 0.055 nan 8.150 nan 0.000 0.444 208 L N -0.382 120.913 121.223 0.120 0.000 2.072 208 L HA -0.089 4.355 4.340 0.174 0.000 0.205 208 L C 2.624 179.614 176.870 0.201 0.000 1.079 208 L CA 1.368 56.313 54.840 0.174 0.000 0.752 208 L CB -1.031 41.048 42.059 0.032 0.000 0.906 208 L HN 0.222 nan 8.230 nan 0.000 0.436 209 V N -0.294 119.688 119.914 0.115 0.000 2.392 209 V HA -0.279 3.946 4.120 0.174 0.000 0.249 209 V C 2.652 178.906 176.094 0.267 0.000 1.059 209 V CA 1.531 63.889 62.300 0.097 0.000 1.051 209 V CB -0.737 30.999 31.823 -0.145 0.000 0.658 209 V HN 0.438 nan 8.190 nan 0.000 0.455 210 K N 0.366 120.989 120.400 0.371 0.000 2.057 210 K HA -0.142 4.282 4.320 0.174 0.000 0.207 210 K C 2.082 178.770 176.600 0.147 0.000 1.049 210 K CA 1.499 57.966 56.287 0.300 0.000 0.931 210 K CB -0.340 32.277 32.500 0.195 0.000 0.714 210 K HN 0.409 nan 8.250 nan 0.000 0.440 211 V N 1.843 121.792 119.914 0.060 0.000 2.343 211 V HA -0.252 3.973 4.120 0.174 0.000 0.247 211 V C 2.504 178.465 176.094 -0.222 0.000 1.051 211 V CA 1.444 63.621 62.300 -0.206 0.000 1.036 211 V CB -0.475 31.093 31.823 -0.424 0.000 0.654 211 V HN 0.263 nan 8.190 nan 0.000 0.451 212 L N 1.097 122.310 121.223 -0.018 0.000 1.989 212 L HA -0.207 4.237 4.340 0.174 0.000 0.211 212 L C 2.748 179.670 176.870 0.087 0.000 1.071 212 L CA 2.737 57.609 54.840 0.053 0.000 0.749 212 L CB -0.688 41.477 42.059 0.177 0.000 0.890 212 L HN 0.525 nan 8.230 nan 0.000 0.431 213 S N -1.436 114.353 115.700 0.148 0.000 2.355 213 S HA -0.168 4.407 4.470 0.174 0.000 0.222 213 S C 2.076 176.764 174.600 0.147 0.000 1.031 213 S CA 1.130 59.431 58.200 0.168 0.000 0.993 213 S CB -1.210 62.137 63.200 0.245 0.000 0.859 213 S HN 0.654 nan 8.310 nan 0.000 0.453 214 S N 1.112 116.904 115.700 0.153 0.000 2.447 214 S HA -0.063 4.512 4.470 0.174 0.000 0.233 214 S C 1.541 176.249 174.600 0.181 0.000 1.006 214 S CA 0.813 59.105 58.200 0.153 0.000 0.957 214 S CB -0.996 62.295 63.200 0.152 0.000 0.773 214 S HN 0.796 nan 8.310 nan 0.000 0.507 215 H N 1.044 120.093 119.070 -0.035 0.000 2.551 215 H HA 0.208 4.869 4.556 0.175 0.000 0.271 215 H C 2.218 177.522 175.328 -0.041 0.000 0.984 215 H CA 0.485 56.491 56.048 -0.069 0.000 1.164 215 H CB 0.294 29.964 29.762 -0.153 0.000 1.437 215 H HN 0.673 nan 8.280 nan 0.000 0.550 216 S N 1.227 116.993 115.700 0.111 0.000 2.399 216 S HA -0.208 4.366 4.470 0.174 0.000 0.231 216 S C 2.019 176.641 174.600 0.037 0.000 1.022 216 S CA 1.246 59.490 58.200 0.073 0.000 0.983 216 S CB -0.020 63.232 63.200 0.086 0.000 0.803 216 S HN 0.393 nan 8.310 nan 0.000 0.480 217 K N 1.448 121.874 120.400 0.042 0.000 2.001 217 K HA -0.150 4.274 4.320 0.174 0.000 0.208 217 K C 1.649 178.256 176.600 0.012 0.000 1.048 217 K CA 1.710 58.008 56.287 0.018 0.000 0.932 217 K CB -0.432 32.093 32.500 0.041 0.000 0.715 217 K HN 0.181 nan 8.250 nan 0.000 0.437 218 D N 0.492 120.897 120.400 0.008 0.000 2.116 218 D HA -0.138 4.606 4.640 0.174 0.000 0.193 218 D C 2.043 178.379 176.300 0.060 0.000 0.998 218 D CA 1.399 55.399 54.000 0.001 0.000 0.836 218 D CB -0.241 40.513 40.800 -0.076 0.000 0.951 218 D HN 0.218 nan 8.370 nan 0.000 0.449 219 S N -0.043 115.697 115.700 0.067 0.000 2.370 219 S HA -0.125 4.450 4.470 0.174 0.000 0.226 219 S C 2.301 177.004 174.600 0.172 0.000 1.033 219 S CA 0.573 58.859 58.200 0.143 0.000 1.011 219 S CB -0.274 62.997 63.200 0.119 0.000 0.852 219 S HN 0.095 nan 8.310 nan 0.000 0.457 220 V N 2.506 122.460 119.914 0.067 0.000 2.407 220 V HA -0.180 4.044 4.120 0.174 0.000 0.248 220 V C 1.964 178.092 176.094 0.057 0.000 1.055 220 V CA 1.785 64.096 62.300 0.020 0.000 1.049 220 V CB -0.628 31.121 31.823 -0.123 0.000 0.662 220 V HN 0.448 nan 8.190 nan 0.000 0.455 221 D N -1.522 118.922 120.400 0.073 0.000 2.144 221 D HA -0.193 4.552 4.640 0.174 0.000 0.200 221 D C 1.739 178.129 176.300 0.149 0.000 0.978 221 D CA 1.085 55.134 54.000 0.081 0.000 0.833 221 D CB -0.237 40.598 40.800 0.057 0.000 0.961 221 D HN 0.604 nan 8.370 nan 0.000 0.470 222 W N 1.775 123.065 121.300 -0.017 0.000 2.332 222 W HA -0.191 4.572 4.660 0.172 0.000 0.321 222 W C 2.149 178.663 176.519 -0.008 0.000 1.219 222 W CA 1.243 58.581 57.345 -0.011 0.000 1.277 222 W CB -0.421 29.035 29.460 -0.006 0.000 1.161 222 W HN -0.168 nan 8.180 nan 0.000 0.476 223 M N -0.207 119.400 119.600 0.011 0.000 2.108 223 M HA -0.175 4.410 4.480 0.174 0.000 0.261 223 M C 1.837 178.066 176.300 -0.119 0.000 1.066 223 M CA 2.250 57.456 55.300 -0.157 0.000 1.107 223 M CB -2.020 30.559 32.600 -0.035 0.000 1.356 223 M HN -0.035 nan 8.290 nan 0.000 0.406 224 T N 0.941 115.479 114.554 -0.027 0.000 2.812 224 T HA 0.021 4.475 4.350 0.174 0.000 0.264 224 T C 1.893 176.575 174.700 -0.030 0.000 1.042 224 T CA 1.432 63.527 62.100 -0.007 0.000 1.140 224 T CB -0.322 68.560 68.868 0.024 0.000 0.870 224 T HN 0.479 nan 8.240 nan 0.000 0.445 225 A N 1.236 124.041 122.820 -0.024 0.000 2.024 225 A HA -0.020 4.404 4.320 0.174 0.000 0.220 225 A C 2.165 179.693 177.584 -0.093 0.000 1.164 225 A CA 1.358 53.376 52.037 -0.032 0.000 0.643 225 A CB -0.658 18.352 19.000 0.016 0.000 0.806 225 A HN 0.477 nan 8.150 nan 0.000 0.451 226 M N -2.055 117.436 119.600 -0.181 0.000 2.556 226 M HA 0.182 4.766 4.480 0.174 0.000 0.245 226 M C 1.286 177.487 176.300 -0.164 0.000 1.128 226 M CA 0.878 56.047 55.300 -0.218 0.000 1.069 226 M CB 0.549 32.918 32.600 -0.385 0.000 1.469 226 M HN 0.610 nan 8.290 nan 0.000 0.494 227 G N -0.029 108.701 108.800 -0.118 0.000 2.273 227 G HA2 -0.035 4.029 3.960 0.174 0.000 0.162 227 G HA3 -0.035 4.029 3.960 0.174 0.000 0.162 227 G C 0.076 174.955 174.900 -0.036 0.000 1.006 227 G CA -0.217 44.840 45.100 -0.071 0.000 0.704 227 G HN 0.551 nan 8.290 nan 0.000 0.487 228 A N 0.268 123.057 122.820 -0.052 0.000 2.351 228 A HA 0.563 4.988 4.320 0.174 0.000 0.257 228 A C -0.034 177.674 177.584 0.206 0.000 1.087 228 A CA 0.537 52.622 52.037 0.080 0.000 0.798 228 A CB 0.609 19.616 19.000 0.012 0.000 1.033 228 A HN 0.391 nan 8.150 nan 0.000 0.488 229 D N 1.320 121.956 120.400 0.392 0.000 2.412 229 D HA 0.438 5.183 4.640 0.174 0.000 0.224 229 D C -0.587 175.768 176.300 0.091 0.000 1.093 229 D CA -0.051 54.023 54.000 0.124 0.000 0.850 229 D CB 0.336 41.119 40.800 -0.028 0.000 1.046 229 D HN 0.307 nan 8.370 nan 0.000 0.507 230 L N 3.703 124.988 121.223 0.104 0.000 3.186 230 L HA 0.163 4.607 4.340 0.174 0.000 0.292 230 L C 1.709 178.672 176.870 0.156 0.000 1.303 230 L CA -0.156 54.765 54.840 0.135 0.000 0.940 230 L CB 0.689 42.840 42.059 0.155 0.000 1.358 230 L HN 0.425 nan 8.230 nan 0.000 0.581 231 T N -5.352 109.250 114.554 0.081 0.000 3.043 231 T HA -0.025 4.429 4.350 0.174 0.000 0.263 231 T C 0.647 175.355 174.700 0.014 0.000 1.094 231 T CA 0.077 62.212 62.100 0.057 0.000 1.127 231 T CB 0.053 68.938 68.868 0.029 0.000 0.905 231 T HN 0.165 nan 8.240 nan 0.000 0.490 232 D N 1.245 121.644 120.400 -0.002 0.000 2.312 232 D HA 0.388 5.133 4.640 0.174 0.000 0.252 232 D C -1.000 175.260 176.300 -0.067 0.000 1.150 232 D CA -0.249 53.733 54.000 -0.031 0.000 0.870 232 D CB 1.117 41.900 40.800 -0.029 0.000 1.153 232 D HN 0.097 nan 8.370 nan 0.000 0.457 233 V N 3.710 123.561 119.914 -0.104 0.000 2.447 233 V HA 0.751 4.975 4.120 0.174 0.000 0.292 233 V C 0.813 176.844 176.094 -0.104 0.000 1.021 233 V CA -0.693 61.490 62.300 -0.195 0.000 0.850 233 V CB 1.276 32.903 31.823 -0.327 0.000 1.005 233 V HN 0.631 nan 8.190 nan 0.000 0.426 234 G N 3.282 112.040 108.800 -0.070 0.000 3.108 234 G HA2 0.783 4.848 3.960 0.174 0.000 0.268 234 G HA3 0.783 4.848 3.960 0.174 0.000 0.268 234 G C -1.037 173.850 174.900 -0.021 0.000 1.361 234 G CA -0.881 44.198 45.100 -0.035 0.000 1.047 234 G HN 0.628 nan 8.290 nan 0.000 0.540 235 M N -0.153 119.441 119.600 -0.011 0.000 2.508 235 M HA 0.812 5.396 4.480 0.174 0.000 0.327 235 M C -0.735 175.563 176.300 -0.003 0.000 1.160 235 M CA -0.376 54.921 55.300 -0.004 0.000 0.980 235 M CB 1.790 34.389 32.600 -0.003 0.000 1.693 235 M HN 0.443 nan 8.290 nan 0.000 0.452 236 M N 1.748 121.346 119.600 -0.003 0.000 2.631 236 M HA 0.555 5.140 4.480 0.174 0.000 0.288 236 M C 0.012 176.298 176.300 -0.023 0.000 1.260 236 M CA -1.107 54.185 55.300 -0.014 0.000 0.842 236 M CB 2.281 34.875 32.600 -0.010 0.000 1.743 236 M HN 0.931 nan 8.290 nan 0.000 0.461 237 G N -0.191 108.584 108.800 -0.041 0.000 2.305 237 G HA2 0.386 4.451 3.960 0.174 0.000 0.243 237 G HA3 0.386 4.451 3.960 0.174 0.000 0.243 237 G C 0.805 175.681 174.900 -0.040 0.000 1.288 237 G CA 0.650 45.723 45.100 -0.044 0.000 0.901 237 G HN 1.143 nan 8.290 nan 0.000 0.516 238 G N 0.147 108.929 108.800 -0.030 0.000 2.141 238 G HA2 0.203 4.268 3.960 0.174 0.000 0.231 238 G HA3 0.203 4.268 3.960 0.174 0.000 0.231 238 G C 0.457 175.347 174.900 -0.017 0.000 0.984 238 G CA 0.402 45.486 45.100 -0.027 0.000 0.660 238 G HN 1.890 nan 8.290 nan 0.000 0.525 239 A N -0.163 122.651 122.820 -0.010 0.000 2.312 239 A HA 0.865 5.290 4.320 0.174 0.000 0.328 239 A C 1.278 178.861 177.584 -0.001 0.000 1.158 239 A CA 0.845 52.882 52.037 0.001 0.000 0.821 239 A CB 1.231 20.237 19.000 0.010 0.000 1.170 239 A HN 0.714 nan 8.150 nan 0.000 0.490 240 S N -0.444 115.256 115.700 -0.001 0.000 2.446 240 S HA 0.130 4.704 4.470 0.174 0.000 0.225 240 S C 0.831 175.425 174.600 -0.010 0.000 1.016 240 S CA 1.127 59.323 58.200 -0.008 0.000 0.943 240 S CB -0.419 62.773 63.200 -0.014 0.000 0.786 240 S HN 1.101 nan 8.310 nan 0.000 0.508 241 V N -0.795 119.115 119.914 -0.007 0.000 3.167 241 V HA 0.599 4.824 4.120 0.174 0.000 0.310 241 V C -1.170 174.927 176.094 0.005 0.000 1.207 241 V CA -1.641 60.655 62.300 -0.007 0.000 1.059 241 V CB 0.983 32.794 31.823 -0.021 0.000 1.079 241 V HN -0.145 nan 8.190 nan 0.000 0.446 242 N N 1.985 120.687 118.700 0.003 0.000 2.452 242 N HA 0.406 5.250 4.740 0.174 0.000 0.266 242 N C 0.556 176.064 175.510 -0.003 0.000 1.209 242 N CA 0.117 53.164 53.050 -0.006 0.000 0.929 242 N CB 0.372 38.847 38.487 -0.019 0.000 1.063 242 N HN 0.857 nan 8.380 nan 0.000 0.472 243 R N 0.521 121.029 120.500 0.014 0.000 2.544 243 R HA 0.415 4.859 4.340 0.174 0.000 0.426 243 R C -0.704 175.674 176.300 0.130 0.000 0.943 243 R CA -0.502 55.636 56.100 0.064 0.000 1.162 243 R CB 0.009 30.395 30.300 0.143 0.000 1.588 243 R HN 0.287 nan 8.270 nan 0.000 0.563 244 A N 2.197 125.049 122.820 0.053 0.000 2.391 244 A HA 0.310 4.734 4.320 0.174 0.000 0.316 244 A C -0.687 176.942 177.584 0.076 0.000 1.381 244 A CA -0.519 51.581 52.037 0.106 0.000 0.998 244 A CB -0.280 18.755 19.000 0.058 0.000 1.147 244 A HN 0.427 nan 8.150 nan 0.000 0.545 245 H N 2.964 122.069 119.070 0.059 0.000 2.610 245 H HA 0.565 5.224 4.556 0.173 0.000 0.336 245 H C 0.368 175.726 175.328 0.051 0.000 1.087 245 H CA -0.184 55.897 56.048 0.055 0.000 1.405 245 H CB 1.029 30.830 29.762 0.065 0.000 1.460 245 H HN 0.844 nan 8.280 nan 0.000 0.538 246 R N 1.451 122.028 120.500 0.129 0.000 2.728 246 R HA 0.363 4.808 4.340 0.174 0.000 0.274 246 R C -3.670 172.639 176.300 0.015 0.000 1.030 246 R CA -2.153 53.991 56.100 0.073 0.000 0.876 246 R CB 0.475 30.800 30.300 0.043 0.000 1.259 246 R HN 0.258 nan 8.270 nan 0.000 0.468 247 P HA 0.033 nan 4.420 nan 0.000 0.269 247 P C -0.387 176.859 177.300 -0.091 0.000 1.217 247 P CA 0.176 63.186 63.100 -0.151 0.000 0.783 247 P CB 0.267 31.771 31.700 -0.327 0.000 0.898 248 T N 1.847 116.350 114.554 -0.086 0.000 2.867 248 T HA 0.181 4.635 4.350 0.174 0.000 0.290 248 T C 1.434 176.099 174.700 -0.058 0.000 1.025 248 T CA 1.890 63.955 62.100 -0.058 0.000 1.146 248 T CB -0.848 67.989 68.868 -0.052 0.000 1.024 248 T HN 0.863 nan 8.240 nan 0.000 0.519 249 G N 2.438 111.212 108.800 -0.044 0.000 2.155 249 G HA2 -0.027 4.037 3.960 0.174 0.000 0.257 249 G HA3 -0.027 4.037 3.960 0.174 0.000 0.257 249 G C 0.879 175.751 174.900 -0.048 0.000 0.983 249 G CA 0.329 45.404 45.100 -0.043 0.000 0.676 249 G HN 2.065 nan 8.290 nan 0.000 0.528 250 G N -1.514 107.258 108.800 -0.047 0.000 2.212 250 G HA2 0.261 4.325 3.960 0.174 0.000 0.255 250 G HA3 0.261 4.325 3.960 0.174 0.000 0.255 250 G C 0.633 175.504 174.900 -0.048 0.000 1.062 250 G CA 0.959 46.033 45.100 -0.043 0.000 0.815 250 G HN 2.244 nan 8.290 nan 0.000 0.497 251 A N -0.229 122.556 122.820 -0.058 0.000 2.287 251 A HA 0.852 5.276 4.320 0.174 0.000 0.273 251 A C 1.364 178.926 177.584 -0.036 0.000 1.091 251 A CA 0.533 52.534 52.037 -0.061 0.000 0.817 251 A CB 0.391 19.343 19.000 -0.079 0.000 1.069 251 A HN 1.925 nan 8.150 nan 0.000 0.492 252 G N -0.875 107.913 108.800 -0.021 0.000 2.391 252 G HA2 0.287 4.351 3.960 0.174 0.000 0.234 252 G HA3 0.287 4.351 3.960 0.174 0.000 0.234 252 G C 0.785 175.714 174.900 0.048 0.000 1.284 252 G CA 0.298 45.408 45.100 0.018 0.000 0.873 252 G HN 1.121 nan 8.290 nan 0.000 0.549 253 V N 3.100 123.058 119.914 0.072 0.000 2.649 253 V HA 0.046 4.271 4.120 0.174 0.000 0.248 253 V C 2.546 178.713 176.094 0.120 0.000 1.054 253 V CA 2.570 64.934 62.300 0.106 0.000 1.073 253 V CB -0.637 31.251 31.823 0.107 0.000 0.699 253 V HN 0.848 nan 8.190 nan 0.000 0.463 254 G N -0.167 108.689 108.800 0.095 0.000 2.484 254 G HA2 -0.238 3.826 3.960 0.174 0.000 0.215 254 G HA3 -0.238 3.826 3.960 0.174 0.000 0.215 254 G C 1.772 176.708 174.900 0.060 0.000 1.219 254 G CA 1.030 46.177 45.100 0.077 0.000 0.791 254 G HN 0.668 nan 8.290 nan 0.000 0.550 255 A N -0.335 122.525 122.820 0.067 0.000 1.933 255 A HA -0.107 4.318 4.320 0.174 0.000 0.218 255 A C 2.126 179.744 177.584 0.058 0.000 1.175 255 A CA 1.944 54.012 52.037 0.051 0.000 0.628 255 A CB -0.828 18.216 19.000 0.073 0.000 0.814 255 A HN 0.607 nan 8.150 nan 0.000 0.444 256 H N -0.508 118.560 119.070 -0.004 0.000 2.299 256 H HA -0.088 4.572 4.556 0.173 0.000 0.302 256 H C 2.100 177.411 175.328 -0.029 0.000 1.078 256 H CA 2.062 58.102 56.048 -0.013 0.000 1.323 256 H CB -0.068 29.692 29.762 -0.003 0.000 1.381 256 H HN 0.215 nan 8.280 nan 0.000 0.498 257 V N 0.786 120.650 119.914 -0.082 0.000 2.343 257 V HA -0.226 3.998 4.120 0.174 0.000 0.247 257 V C 2.883 178.881 176.094 -0.161 0.000 1.051 257 V CA 1.475 63.689 62.300 -0.143 0.000 1.036 257 V CB -0.366 31.453 31.823 -0.007 0.000 0.654 257 V HN 0.280 nan 8.190 nan 0.000 0.451 258 V N -0.550 119.300 119.914 -0.106 0.000 2.515 258 V HA -0.273 3.951 4.120 0.174 0.000 0.250 258 V C 2.360 178.312 176.094 -0.237 0.000 1.058 258 V CA 2.041 64.249 62.300 -0.152 0.000 1.064 258 V CB -0.640 31.138 31.823 -0.074 0.000 0.675 258 V HN 0.560 nan 8.190 nan 0.000 0.461 259 Q N 0.365 120.058 119.800 -0.177 0.000 2.084 259 Q HA -0.150 4.295 4.340 0.174 0.000 0.202 259 Q C 2.086 177.980 176.000 -0.177 0.000 0.978 259 Q CA 2.159 57.876 55.803 -0.144 0.000 0.844 259 Q CB -0.500 28.180 28.738 -0.096 0.000 0.898 259 Q HN 0.460 nan 8.270 nan 0.000 0.426 260 V N 0.548 120.294 119.914 -0.280 0.000 2.255 260 V HA -0.291 3.934 4.120 0.174 0.000 0.247 260 V C 2.353 178.279 176.094 -0.280 0.000 1.051 260 V CA 1.954 64.083 62.300 -0.284 0.000 1.018 260 V CB -0.743 30.869 31.823 -0.351 0.000 0.641 260 V HN 0.382 nan 8.190 nan 0.000 0.445 261 L N -1.203 119.825 121.223 -0.324 0.000 2.042 261 L HA -0.239 4.206 4.340 0.174 0.000 0.210 261 L C 2.531 179.103 176.870 -0.497 0.000 1.076 261 L CA 2.234 56.852 54.840 -0.370 0.000 0.749 261 L CB -0.756 41.102 42.059 -0.335 0.000 0.893 261 L HN 0.442 nan 8.230 nan 0.000 0.432 262 Y N 1.129 120.941 120.300 -0.812 0.000 2.181 262 Y HA -0.298 4.357 4.550 0.175 0.000 0.288 262 Y C 2.277 178.021 175.900 -0.260 0.000 1.146 262 Y CA 1.829 59.523 58.100 -0.676 0.000 1.164 262 Y CB -0.228 37.908 38.460 -0.539 0.000 0.982 262 Y HN 0.217 nan 8.280 nan 0.000 0.515 263 D N -0.079 120.194 120.400 -0.212 0.000 2.117 263 D HA -0.203 4.542 4.640 0.174 0.000 0.197 263 D C 1.802 177.967 176.300 -0.225 0.000 0.987 263 D CA 1.349 55.224 54.000 -0.209 0.000 0.829 263 D CB -0.430 40.310 40.800 -0.099 0.000 0.961 263 D HN 0.485 nan 8.370 nan 0.000 0.460 264 N N 0.537 119.112 118.700 -0.208 0.000 2.142 264 N HA -0.093 4.752 4.740 0.174 0.000 0.186 264 N C 1.803 177.240 175.510 -0.121 0.000 1.023 264 N CA 1.046 53.997 53.050 -0.165 0.000 0.852 264 N CB 0.002 38.368 38.487 -0.202 0.000 0.998 264 N HN 0.082 nan 8.380 nan 0.000 0.424 265 A N 1.056 123.810 122.820 -0.109 0.000 1.883 265 A HA -0.099 4.325 4.320 0.174 0.000 0.217 265 A C 2.554 180.080 177.584 -0.097 0.000 1.186 265 A CA 1.281 53.310 52.037 -0.013 0.000 0.624 265 A CB -0.867 18.242 19.000 0.182 0.000 0.822 265 A HN 0.104 nan 8.150 nan 0.000 0.444 266 V N 0.496 120.263 119.914 -0.245 0.000 2.343 266 V HA -0.246 3.978 4.120 0.174 0.000 0.247 266 V C 2.862 178.877 176.094 -0.133 0.000 1.051 266 V CA 2.402 64.553 62.300 -0.248 0.000 1.036 266 V CB -0.670 30.910 31.823 -0.404 0.000 0.654 266 V HN 0.760 nan 8.190 nan 0.000 0.451 267 K N 0.419 120.746 120.400 -0.123 0.000 2.147 267 K HA -0.136 4.289 4.320 0.174 0.000 0.205 267 K C 1.942 178.514 176.600 -0.048 0.000 1.049 267 K CA 1.540 57.783 56.287 -0.074 0.000 0.936 267 K CB -0.625 31.832 32.500 -0.071 0.000 0.722 267 K HN 0.648 nan 8.250 nan 0.000 0.446 268 R N 0.238 120.714 120.500 -0.039 0.000 2.313 268 R HA 0.247 4.691 4.340 0.174 0.000 0.199 268 R C 0.132 176.428 176.300 -0.007 0.000 0.958 268 R CA 0.582 56.674 56.100 -0.013 0.000 1.047 268 R CB -0.472 29.832 30.300 0.007 0.000 0.955 268 R HN 0.604 nan 8.270 nan 0.000 0.481 269 N N 0.495 119.183 118.700 -0.020 0.000 2.740 269 N HA -0.183 4.661 4.740 0.174 0.000 0.248 269 N C -0.976 174.538 175.510 0.006 0.000 1.062 269 N CA 0.251 53.296 53.050 -0.009 0.000 0.704 269 N CB -1.030 37.457 38.487 -0.001 0.000 0.968 269 N HN 0.242 nan 8.380 nan 0.000 0.547 270 I N 0.383 120.959 120.570 0.009 0.000 2.533 270 I HA -0.021 4.254 4.170 0.174 0.000 0.284 270 I C 0.822 176.959 176.117 0.034 0.000 1.109 270 I CA -0.010 61.308 61.300 0.030 0.000 1.412 270 I CB 0.355 38.386 38.000 0.052 0.000 1.396 270 I HN 0.145 nan 8.210 nan 0.000 0.543 271 D N 7.412 127.833 120.400 0.036 0.000 2.346 271 D HA 0.078 4.823 4.640 0.174 0.000 0.267 271 D C -0.867 175.459 176.300 0.044 0.000 1.320 271 D CA -0.157 53.868 54.000 0.043 0.000 0.951 271 D CB 0.423 41.250 40.800 0.045 0.000 1.079 271 D HN 0.156 nan 8.370 nan 0.000 0.509 272 L N 4.980 126.236 121.223 0.054 0.000 2.287 272 L HA 0.451 4.895 4.340 0.174 0.000 0.287 272 L C -0.669 176.242 176.870 0.068 0.000 1.022 272 L CA -0.428 54.442 54.840 0.051 0.000 0.814 272 L CB 0.999 43.119 42.059 0.102 0.000 1.217 272 L HN 0.207 nan 8.230 nan 0.000 0.420 273 R N 5.926 126.462 120.500 0.060 0.000 2.437 273 R HA 0.630 5.075 4.340 0.174 0.000 0.310 273 R C -0.737 175.608 176.300 0.074 0.000 0.955 273 R CA -0.922 55.227 56.100 0.081 0.000 0.851 273 R CB 1.740 32.100 30.300 0.100 0.000 1.161 273 R HN 0.505 nan 8.270 nan 0.000 0.446 274 M N 1.530 121.186 119.600 0.094 0.000 2.368 274 M HA 0.217 4.802 4.480 0.174 0.000 0.311 274 M C 0.510 176.876 176.300 0.111 0.000 1.168 274 M CA -0.626 54.730 55.300 0.094 0.000 1.044 274 M CB 0.348 33.011 32.600 0.105 0.000 1.506 274 M HN 0.581 nan 8.290 nan 0.000 0.475 275 N N 0.299 119.058 118.700 0.098 0.000 2.727 275 N HA -0.139 4.706 4.740 0.174 0.000 0.249 275 N C -1.006 174.518 175.510 0.024 0.000 1.048 275 N CA 0.728 53.822 53.050 0.072 0.000 0.714 275 N CB -1.336 37.245 38.487 0.157 0.000 0.959 275 N HN 0.679 nan 8.380 nan 0.000 0.544 276 T N 0.564 115.127 114.554 0.015 0.000 2.985 276 T HA 0.267 4.721 4.350 0.174 0.000 0.315 276 T C 0.190 174.863 174.700 -0.044 0.000 1.001 276 T CA -0.592 61.498 62.100 -0.017 0.000 1.016 276 T CB 1.952 70.836 68.868 0.027 0.000 0.993 276 T HN 0.164 nan 8.240 nan 0.000 0.454 277 R N 1.987 122.439 120.500 -0.079 0.000 2.265 277 R HA 0.592 5.036 4.340 0.174 0.000 0.319 277 R C 0.560 176.818 176.300 -0.068 0.000 1.006 277 R CA -0.474 55.588 56.100 -0.063 0.000 0.880 277 R CB 0.762 31.021 30.300 -0.068 0.000 1.077 277 R HN 0.749 nan 8.270 nan 0.000 0.454 278 G N 4.643 113.420 108.800 -0.039 0.000 2.354 278 G HA2 0.163 4.227 3.960 0.174 0.000 0.266 278 G HA3 0.163 4.227 3.960 0.174 0.000 0.266 278 G C 0.614 175.509 174.900 -0.008 0.000 1.242 278 G CA -0.444 44.642 45.100 -0.024 0.000 0.923 278 G HN 0.559 nan 8.290 nan 0.000 0.476 279 I N 0.892 121.467 120.570 0.008 0.000 3.443 279 I HA 0.246 4.521 4.170 0.174 0.000 0.277 279 I C 0.873 177.000 176.117 0.018 0.000 1.169 279 I CA 0.863 62.181 61.300 0.030 0.000 1.419 279 I CB -0.100 37.959 38.000 0.098 0.000 1.331 279 I HN 0.469 nan 8.210 nan 0.000 0.458 280 E N 1.246 121.454 120.200 0.014 0.000 2.287 280 E HA 0.317 4.772 4.350 0.174 0.000 0.274 280 E C -1.383 175.217 176.600 0.000 0.000 0.896 280 E CA -0.255 56.143 56.400 -0.005 0.000 0.788 280 E CB 3.013 32.698 29.700 -0.024 0.000 1.244 280 E HN -0.198 nan 8.360 nan 0.000 0.408 281 V N 4.763 124.675 119.914 -0.003 0.000 2.529 281 V HA 0.045 4.269 4.120 0.174 0.000 0.292 281 V C 0.071 176.159 176.094 -0.009 0.000 1.028 281 V CA 0.001 62.304 62.300 0.005 0.000 1.074 281 V CB 0.433 32.255 31.823 -0.002 0.000 0.958 281 V HN 0.534 nan 8.190 nan 0.000 0.481 282 L N 7.048 128.275 121.223 0.005 0.000 2.289 282 L HA 0.521 4.965 4.340 0.174 0.000 0.285 282 L C 0.243 177.105 176.870 -0.012 0.000 1.049 282 L CA -0.065 54.755 54.840 -0.033 0.000 0.804 282 L CB 1.295 43.319 42.059 -0.058 0.000 1.195 282 L HN 0.609 nan 8.230 nan 0.000 0.428 283 K N 1.337 121.718 120.400 -0.031 0.000 2.267 283 K HA 0.483 4.907 4.320 0.174 0.000 0.246 283 K C -0.792 175.799 176.600 -0.015 0.000 0.954 283 K CA -0.997 55.284 56.287 -0.010 0.000 0.824 283 K CB 1.880 34.372 32.500 -0.013 0.000 1.167 283 K HN 0.583 nan 8.250 nan 0.000 0.431 284 D N -0.501 119.905 120.400 0.010 0.000 2.398 284 D HA -0.067 4.678 4.640 0.174 0.000 0.264 284 D C 0.395 176.695 176.300 -0.000 0.000 1.263 284 D CA -0.333 53.673 54.000 0.009 0.000 1.037 284 D CB 0.151 40.970 40.800 0.032 0.000 1.101 284 D HN 0.643 nan 8.370 nan 0.000 0.551 285 D N -2.696 117.705 120.400 0.002 0.000 2.363 285 D HA -0.085 4.660 4.640 0.174 0.000 0.226 285 D C 0.737 177.038 176.300 0.002 0.000 1.020 285 D CA 0.348 54.346 54.000 -0.002 0.000 0.892 285 D CB -0.273 40.526 40.800 -0.002 0.000 0.900 285 D HN 0.519 nan 8.370 nan 0.000 0.531 286 K N -0.968 119.438 120.400 0.009 0.000 2.564 286 K HA 0.353 4.778 4.320 0.174 0.000 0.205 286 K C 1.031 177.639 176.600 0.013 0.000 1.053 286 K CA -0.182 56.112 56.287 0.012 0.000 1.072 286 K CB 0.268 32.778 32.500 0.018 0.000 0.822 286 K HN 0.051 nan 8.250 nan 0.000 0.497 287 G N 1.682 110.486 108.800 0.007 0.000 2.176 287 G HA2 -0.317 3.748 3.960 0.174 0.000 0.252 287 G HA3 -0.317 3.748 3.960 0.174 0.000 0.252 287 G C 0.086 174.991 174.900 0.008 0.000 1.024 287 G CA 0.803 45.903 45.100 0.000 0.000 0.755 287 G HN 0.693 nan 8.290 nan 0.000 0.507 288 T N -2.976 111.595 114.554 0.029 0.000 2.952 288 T HA 0.727 5.182 4.350 0.174 0.000 0.286 288 T C 0.593 175.327 174.700 0.057 0.000 1.024 288 T CA -0.070 62.062 62.100 0.054 0.000 1.029 288 T CB 2.198 71.132 68.868 0.110 0.000 1.094 288 T HN 1.695 nan 8.240 nan 0.000 0.515 289 V N 2.670 122.623 119.914 0.065 0.000 2.637 289 V HA 0.415 4.639 4.120 0.174 0.000 0.296 289 V C 0.900 177.063 176.094 0.115 0.000 1.046 289 V CA 0.167 62.508 62.300 0.068 0.000 1.066 289 V CB 0.351 32.203 31.823 0.048 0.000 0.968 289 V HN 1.136 nan 8.190 nan 0.000 0.483 290 K N 4.365 124.829 120.400 0.107 0.000 2.380 290 K HA 0.677 5.102 4.320 0.174 0.000 0.198 290 K C 0.558 177.294 176.600 0.226 0.000 1.070 290 K CA 0.345 56.724 56.287 0.154 0.000 1.040 290 K CB 0.831 33.408 32.500 0.129 0.000 0.903 290 K HN 1.212 nan 8.250 nan 0.000 0.549 291 G N 1.109 110.027 108.800 0.197 0.000 2.344 291 G HA2 0.271 4.335 3.960 0.174 0.000 0.282 291 G HA3 0.271 4.335 3.960 0.174 0.000 0.282 291 G C -2.200 172.816 174.900 0.194 0.000 1.281 291 G CA -0.638 44.621 45.100 0.265 0.000 0.877 291 G HN 0.129 nan 8.290 nan 0.000 0.494 292 I N -0.370 120.343 120.570 0.238 0.000 2.752 292 I HA 0.653 4.928 4.170 0.174 0.000 0.295 292 I C -1.516 174.706 176.117 0.176 0.000 1.219 292 I CA -1.110 60.278 61.300 0.146 0.000 1.030 292 I CB 1.971 40.026 38.000 0.090 0.000 1.259 292 I HN 0.743 nan 8.210 nan 0.000 0.423 293 L N 8.835 130.119 121.223 0.102 0.000 2.290 293 L HA 0.608 5.052 4.340 0.174 0.000 0.284 293 L C -0.729 176.160 176.870 0.032 0.000 1.078 293 L CA 0.081 54.983 54.840 0.103 0.000 0.815 293 L CB 1.317 43.399 42.059 0.038 0.000 1.162 293 L HN 0.422 nan 8.230 nan 0.000 0.435 294 V N 2.616 122.473 119.914 -0.095 0.000 3.019 294 V HA 0.672 4.897 4.120 0.174 0.000 0.317 294 V C -0.723 175.217 176.094 -0.256 0.000 1.094 294 V CA -0.941 61.222 62.300 -0.229 0.000 1.000 294 V CB 1.808 33.385 31.823 -0.410 0.000 1.060 294 V HN 0.890 nan 8.190 nan 0.000 0.443 295 K N 2.118 122.353 120.400 -0.275 0.000 2.604 295 K HA 0.595 5.020 4.320 0.174 0.000 0.247 295 K C -0.040 176.394 176.600 -0.278 0.000 0.956 295 K CA -0.266 55.771 56.287 -0.417 0.000 0.896 295 K CB 1.125 33.275 32.500 -0.584 0.000 1.131 295 K HN 1.232 nan 8.250 nan 0.000 0.440 296 G N 3.814 112.504 108.800 -0.183 0.000 2.358 296 G HA2 0.060 4.124 3.960 0.174 0.000 0.273 296 G HA3 0.060 4.124 3.960 0.174 0.000 0.273 296 G C 0.790 175.606 174.900 -0.138 0.000 1.215 296 G CA -0.475 44.602 45.100 -0.038 0.000 0.910 296 G HN 0.900 nan 8.290 nan 0.000 0.467 297 M N 3.119 122.591 119.600 -0.213 0.000 2.106 297 M HA -0.183 4.401 4.480 0.174 0.000 0.259 297 M C 1.304 177.292 176.300 -0.521 0.000 1.068 297 M CA 1.875 56.924 55.300 -0.419 0.000 1.100 297 M CB -0.113 32.125 32.600 -0.603 0.000 1.351 297 M HN 0.658 nan 8.290 nan 0.000 0.404 298 Y N -0.282 120.033 120.300 0.024 0.000 2.503 298 Y HA 0.146 4.801 4.550 0.174 0.000 0.277 298 Y C 1.501 177.426 175.900 0.042 0.000 1.102 298 Y CA 0.502 58.626 58.100 0.040 0.000 1.261 298 Y CB 0.223 38.718 38.460 0.059 0.000 1.096 298 Y HN 0.179 nan 8.280 nan 0.000 0.546 299 K N -0.128 120.365 120.400 0.155 0.000 2.469 299 K HA 0.462 4.887 4.320 0.174 0.000 0.204 299 K C 0.735 177.407 176.600 0.120 0.000 1.047 299 K CA 0.629 56.994 56.287 0.130 0.000 1.072 299 K CB 1.090 33.657 32.500 0.112 0.000 0.863 299 K HN 0.294 nan 8.250 nan 0.000 0.530 300 G N 1.490 110.323 108.800 0.055 0.000 2.660 300 G HA2 -0.286 3.778 3.960 0.174 0.000 0.215 300 G HA3 -0.286 3.778 3.960 0.174 0.000 0.215 300 G C -1.046 173.871 174.900 0.029 0.000 1.345 300 G CA -0.819 44.294 45.100 0.021 0.000 0.877 300 G HN 0.110 nan 8.290 nan 0.000 0.549 301 Y N 0.555 120.911 120.300 0.093 0.000 2.336 301 Y HA 0.583 5.238 4.550 0.174 0.000 0.331 301 Y C 0.909 176.927 175.900 0.196 0.000 1.211 301 Y CA 1.374 59.510 58.100 0.061 0.000 1.346 301 Y CB 0.949 39.438 38.460 0.050 0.000 1.271 301 Y HN 0.933 nan 8.280 nan 0.000 0.538 302 Y N 0.234 120.699 120.300 0.276 0.000 2.702 302 Y HA 0.485 5.140 4.550 0.175 0.000 0.336 302 Y C -1.955 174.137 175.900 0.319 0.000 1.203 302 Y CA -2.497 55.756 58.100 0.255 0.000 1.072 302 Y CB 0.686 39.208 38.460 0.104 0.000 1.327 302 Y HN 0.643 nan 8.280 nan 0.000 0.456 303 W N 1.699 123.170 121.300 0.285 0.000 2.864 303 W HA 0.844 5.609 4.660 0.174 0.000 0.343 303 W C -2.324 174.359 176.519 0.273 0.000 1.109 303 W CA -1.609 55.829 57.345 0.156 0.000 1.192 303 W CB 1.207 30.728 29.460 0.101 0.000 1.426 303 W HN 0.555 nan 8.180 nan 0.000 0.529 304 V N 3.461 123.556 119.914 0.302 0.000 2.384 304 V HA 0.213 4.438 4.120 0.174 0.000 0.287 304 V C 0.196 176.384 176.094 0.157 0.000 1.020 304 V CA -0.923 61.456 62.300 0.133 0.000 0.850 304 V CB 1.243 33.165 31.823 0.166 0.000 0.987 304 V HN 0.541 nan 8.190 nan 0.000 0.436 305 K N 4.054 124.395 120.400 -0.098 0.000 2.276 305 K HA 0.730 5.154 4.320 0.174 0.000 0.283 305 K C -0.354 176.314 176.600 0.113 0.000 1.044 305 K CA 0.046 56.368 56.287 0.060 0.000 0.944 305 K CB 0.952 33.375 32.500 -0.129 0.000 1.012 305 K HN 0.901 nan 8.250 nan 0.000 0.472 306 A N 3.393 126.315 122.820 0.171 0.000 2.608 306 A HA 0.242 4.667 4.320 0.174 0.000 0.292 306 A C -0.546 177.136 177.584 0.163 0.000 1.066 306 A CA -0.792 51.328 52.037 0.139 0.000 0.676 306 A CB 1.188 20.267 19.000 0.132 0.000 1.277 306 A HN 0.830 nan 8.150 nan 0.000 0.413 307 D N 0.264 120.766 120.400 0.170 0.000 2.234 307 D HA 0.258 5.003 4.640 0.174 0.000 0.205 307 D C 0.812 177.282 176.300 0.283 0.000 0.962 307 D CA 1.888 56.029 54.000 0.235 0.000 0.855 307 D CB 0.319 41.278 40.800 0.264 0.000 0.951 307 D HN 0.792 nan 8.370 nan 0.000 0.500 308 A N 0.436 123.391 122.820 0.225 0.000 2.414 308 A HA 0.557 4.982 4.320 0.174 0.000 0.306 308 A C -0.907 176.772 177.584 0.159 0.000 1.054 308 A CA -0.529 51.630 52.037 0.205 0.000 0.724 308 A CB 2.212 21.372 19.000 0.266 0.000 1.267 308 A HN -0.088 nan 8.150 nan 0.000 0.418 309 V N 3.237 123.236 119.914 0.142 0.000 2.444 309 V HA 0.408 4.632 4.120 0.174 0.000 0.294 309 V C -0.561 175.624 176.094 0.153 0.000 1.022 309 V CA -0.158 62.211 62.300 0.115 0.000 0.850 309 V CB 1.366 33.233 31.823 0.073 0.000 0.992 309 V HN 0.729 nan 8.190 nan 0.000 0.426 310 I N 5.865 126.515 120.570 0.132 0.000 2.330 310 I HA 0.330 4.605 4.170 0.174 0.000 0.289 310 I C -0.850 175.315 176.117 0.079 0.000 1.001 310 I CA -0.678 60.702 61.300 0.133 0.000 1.193 310 I CB 1.530 39.586 38.000 0.093 0.000 1.345 310 I HN 0.287 nan 8.210 nan 0.000 0.461 311 L N 6.695 127.962 121.223 0.073 0.000 2.261 311 L HA 0.432 4.876 4.340 0.174 0.000 0.289 311 L C 0.616 177.515 176.870 0.049 0.000 1.059 311 L CA -0.034 54.834 54.840 0.046 0.000 0.816 311 L CB 0.748 42.826 42.059 0.031 0.000 1.191 311 L HN 0.716 nan 8.230 nan 0.000 0.431 312 A N 1.706 124.550 122.820 0.040 0.000 3.129 312 A HA 0.365 4.790 4.320 0.174 0.000 0.282 312 A C 0.929 178.533 177.584 0.033 0.000 0.948 312 A CA 0.041 52.106 52.037 0.046 0.000 1.027 312 A CB -0.278 18.753 19.000 0.052 0.000 1.123 312 A HN 0.663 nan 8.150 nan 0.000 0.485 313 T N -2.872 111.699 114.554 0.027 0.000 3.144 313 T HA 0.457 4.912 4.350 0.174 0.000 0.249 313 T C 1.229 175.942 174.700 0.023 0.000 1.089 313 T CA 0.804 62.918 62.100 0.023 0.000 0.989 313 T CB -0.266 68.614 68.868 0.020 0.000 0.992 313 T HN 1.978 nan 8.240 nan 0.000 0.540 314 G N 0.551 109.362 108.800 0.019 0.000 2.641 314 G HA2 0.128 4.192 3.960 0.174 0.000 0.254 314 G HA3 0.128 4.192 3.960 0.174 0.000 0.254 314 G C 0.250 175.138 174.900 -0.021 0.000 1.315 314 G CA -0.494 44.603 45.100 -0.005 0.000 0.907 314 G HN 0.932 nan 8.290 nan 0.000 0.572 315 G N -1.747 107.001 108.800 -0.086 0.000 2.510 315 G HA2 0.711 4.775 3.960 0.174 0.000 0.280 315 G HA3 0.711 4.775 3.960 0.174 0.000 0.280 315 G C 0.323 175.237 174.900 0.025 0.000 1.386 315 G CA 0.309 45.345 45.100 -0.107 0.000 1.047 315 G HN 1.729 nan 8.290 nan 0.000 0.527 316 F N -2.291 117.608 119.950 -0.084 0.000 2.814 316 F HA 0.632 5.272 4.527 0.188 0.000 0.326 316 F C 1.483 177.258 175.800 -0.041 0.000 1.159 316 F CA -0.223 57.747 58.000 -0.051 0.000 1.234 316 F CB 0.225 39.199 39.000 -0.043 0.000 1.016 316 F HN 0.369 nan 8.300 nan 0.000 0.510 317 A N 0.720 123.376 122.820 -0.274 0.000 2.067 317 A HA -0.092 4.332 4.320 0.174 0.000 0.219 317 A C 2.186 179.743 177.584 -0.045 0.000 1.158 317 A CA 1.396 53.299 52.037 -0.224 0.000 0.661 317 A CB -0.338 18.535 19.000 -0.212 0.000 0.801 317 A HN 0.345 nan 8.150 nan 0.000 0.452 318 K N 0.695 121.096 120.400 0.002 0.000 2.288 318 K HA -0.031 4.394 4.320 0.174 0.000 0.201 318 K C 0.643 177.285 176.600 0.071 0.000 1.048 318 K CA 0.506 56.816 56.287 0.038 0.000 0.956 318 K CB -0.185 32.340 32.500 0.041 0.000 0.746 318 K HN 0.352 nan 8.250 nan 0.000 0.461 319 N N 1.620 120.387 118.700 0.112 0.000 2.739 319 N HA -0.031 4.813 4.740 0.174 0.000 0.266 319 N C 0.082 175.674 175.510 0.136 0.000 1.168 319 N CA 0.150 53.279 53.050 0.132 0.000 1.055 319 N CB -0.431 38.162 38.487 0.176 0.000 1.393 319 N HN 0.282 nan 8.380 nan 0.000 0.514 320 N N 1.409 120.166 118.700 0.095 0.000 2.289 320 N HA -0.174 4.671 4.740 0.174 0.000 0.184 320 N C 1.155 176.710 175.510 0.075 0.000 1.016 320 N CA 0.800 53.901 53.050 0.086 0.000 0.872 320 N CB 0.298 38.832 38.487 0.079 0.000 0.973 320 N HN 0.639 nan 8.380 nan 0.000 0.433 321 E N 0.783 121.019 120.200 0.060 0.000 2.072 321 E HA -0.184 4.271 4.350 0.174 0.000 0.191 321 E C 2.150 178.769 176.600 0.032 0.000 0.985 321 E CA 0.665 57.087 56.400 0.037 0.000 0.801 321 E CB 0.036 29.749 29.700 0.021 0.000 0.750 321 E HN 0.244 nan 8.360 nan 0.000 0.452 322 R N 0.009 120.533 120.500 0.041 0.000 2.073 322 R HA -0.086 4.358 4.340 0.174 0.000 0.229 322 R C 2.312 178.671 176.300 0.099 0.000 1.120 322 R CA 1.113 57.214 56.100 0.002 0.000 0.967 322 R CB -0.087 30.163 30.300 -0.083 0.000 0.862 322 R HN 0.067 nan 8.270 nan 0.000 0.436 323 V N 1.149 121.192 119.914 0.215 0.000 2.233 323 V HA -0.286 3.939 4.120 0.174 0.000 0.247 323 V C 2.458 178.604 176.094 0.088 0.000 1.050 323 V CA 2.104 64.529 62.300 0.209 0.000 1.010 323 V CB -0.880 31.020 31.823 0.128 0.000 0.637 323 V HN 0.573 nan 8.190 nan 0.000 0.444 324 A N -0.336 122.516 122.820 0.054 0.000 1.948 324 A HA -0.292 4.132 4.320 0.174 0.000 0.220 324 A C 2.457 180.048 177.584 0.012 0.000 1.177 324 A CA 2.567 54.618 52.037 0.024 0.000 0.636 324 A CB -0.632 18.386 19.000 0.029 0.000 0.815 324 A HN 0.393 nan 8.150 nan 0.000 0.449 325 K N -0.633 119.773 120.400 0.010 0.000 2.032 325 K HA -0.056 4.368 4.320 0.174 0.000 0.209 325 K C 2.026 178.617 176.600 -0.016 0.000 1.048 325 K CA 1.719 58.000 56.287 -0.010 0.000 0.927 325 K CB -0.843 31.641 32.500 -0.026 0.000 0.712 325 K HN 0.614 nan 8.250 nan 0.000 0.441 326 L N -0.325 120.895 121.223 -0.005 0.000 2.095 326 L HA 0.094 4.538 4.340 0.174 0.000 0.204 326 L C 0.981 177.839 176.870 -0.019 0.000 1.080 326 L CA 1.025 55.858 54.840 -0.012 0.000 0.759 326 L CB 0.131 42.211 42.059 0.035 0.000 0.914 326 L HN 0.274 nan 8.230 nan 0.000 0.439 327 D N -1.373 119.021 120.400 -0.009 0.000 2.420 327 D HA 0.195 4.940 4.640 0.174 0.000 0.255 327 D C -2.000 174.277 176.300 -0.038 0.000 1.185 327 D CA -1.874 52.107 54.000 -0.032 0.000 0.904 327 D CB 1.731 42.506 40.800 -0.042 0.000 1.102 327 D HN -0.167 nan 8.370 nan 0.000 0.534 328 P HA -0.118 nan 4.420 nan 0.000 0.222 328 P C 1.363 178.646 177.300 -0.029 0.000 1.147 328 P CA 0.818 63.906 63.100 -0.019 0.000 0.790 328 P CB 0.266 31.960 31.700 -0.010 0.000 0.780 329 S N -1.032 114.632 115.700 -0.060 0.000 2.474 329 S HA -0.047 4.528 4.470 0.174 0.000 0.235 329 S C 1.563 176.020 174.600 -0.238 0.000 0.997 329 S CA 0.795 58.941 58.200 -0.090 0.000 0.949 329 S CB -1.287 61.858 63.200 -0.090 0.000 0.766 329 S HN 0.126 nan 8.310 nan 0.000 0.517 330 L N 0.531 121.578 121.223 -0.294 0.000 2.607 330 L HA 0.319 4.764 4.340 0.174 0.000 0.228 330 L C 1.012 177.804 176.870 -0.130 0.000 1.123 330 L CA -0.204 54.320 54.840 -0.527 0.000 0.890 330 L CB -0.160 41.666 42.059 -0.387 0.000 1.103 330 L HN 0.215 nan 8.230 nan 0.000 0.468 331 K N 1.040 121.451 120.400 0.017 0.000 2.472 331 K HA 0.162 4.586 4.320 0.174 0.000 0.280 331 K C 1.185 177.919 176.600 0.223 0.000 1.028 331 K CA 1.003 57.353 56.287 0.105 0.000 1.045 331 K CB 0.322 32.862 32.500 0.068 0.000 0.902 331 K HN 0.200 nan 8.250 nan 0.000 0.478 332 G N 3.434 112.347 108.800 0.187 0.000 2.199 332 G HA2 -0.270 3.795 3.960 0.174 0.000 0.254 332 G HA3 -0.270 3.795 3.960 0.174 0.000 0.254 332 G C -0.120 174.894 174.900 0.190 0.000 0.982 332 G CA -0.085 45.109 45.100 0.157 0.000 0.632 332 G HN 0.520 nan 8.290 nan 0.000 0.529 333 F N 2.119 122.072 119.950 0.004 0.000 2.506 333 F HA 0.482 5.066 4.527 0.094 0.000 0.351 333 F C 1.748 177.546 175.800 -0.003 0.000 1.136 333 F CA -0.697 57.303 58.000 -0.001 0.000 1.298 333 F CB 0.415 39.419 39.000 0.006 0.000 1.145 333 F HN 0.352 nan 8.300 nan 0.000 0.593 334 I N -0.133 120.485 120.570 0.080 0.000 3.079 334 I HA 0.474 4.749 4.170 0.174 0.000 0.295 334 I C 0.029 176.201 176.117 0.091 0.000 1.094 334 I CA -0.345 60.981 61.300 0.044 0.000 1.295 334 I CB 1.382 39.368 38.000 -0.023 0.000 1.443 334 I HN 0.506 nan 8.210 nan 0.000 0.607 335 S N 1.165 116.896 115.700 0.052 0.000 2.599 335 S HA 0.429 5.003 4.470 0.174 0.000 0.294 335 S C 0.558 175.176 174.600 0.030 0.000 1.094 335 S CA 0.001 58.237 58.200 0.060 0.000 0.931 335 S CB 1.713 64.944 63.200 0.051 0.000 1.093 335 S HN 0.851 nan 8.310 nan 0.000 0.488 336 T N 0.141 114.735 114.554 0.067 0.000 3.100 336 T HA 0.216 4.671 4.350 0.174 0.000 0.253 336 T C 0.566 175.286 174.700 0.033 0.000 1.118 336 T CA 0.022 62.154 62.100 0.053 0.000 1.058 336 T CB -0.812 68.172 68.868 0.194 0.000 0.953 336 T HN 0.601 nan 8.240 nan 0.000 0.515 337 N N 2.113 120.822 118.700 0.015 0.000 2.408 337 N HA 0.274 5.118 4.740 0.174 0.000 0.260 337 N C -0.061 175.439 175.510 -0.018 0.000 1.242 337 N CA -0.730 52.316 53.050 -0.007 0.000 0.959 337 N CB 0.618 39.093 38.487 -0.020 0.000 1.201 337 N HN 0.476 nan 8.380 nan 0.000 0.511 338 Q N 0.600 120.396 119.800 -0.006 0.000 2.417 338 Q HA 0.175 4.620 4.340 0.174 0.000 0.241 338 Q C -2.076 173.932 176.000 0.014 0.000 1.008 338 Q CA -0.921 54.885 55.803 0.006 0.000 0.901 338 Q CB 0.307 29.066 28.738 0.036 0.000 1.259 338 Q HN 0.329 nan 8.270 nan 0.000 0.489 339 P HA -0.050 nan 4.420 nan 0.000 0.226 339 P C 0.380 177.751 177.300 0.118 0.000 1.153 339 P CA 1.356 64.503 63.100 0.079 0.000 0.777 339 P CB 0.115 31.899 31.700 0.139 0.000 0.794 340 G N -0.331 108.539 108.800 0.116 0.000 3.337 340 G HA2 0.301 4.366 3.960 0.174 0.000 0.246 340 G HA3 0.301 4.366 3.960 0.174 0.000 0.246 340 G C 0.744 175.687 174.900 0.072 0.000 1.131 340 G CA 0.063 45.223 45.100 0.101 0.000 0.773 340 G HN 0.327 nan 8.290 nan 0.000 0.544 341 A N 1.095 123.949 122.820 0.058 0.000 3.063 341 A HA 0.468 4.892 4.320 0.174 0.000 0.263 341 A C 1.279 178.902 177.584 0.065 0.000 1.736 341 A CA 0.115 52.176 52.037 0.040 0.000 1.408 341 A CB -0.465 18.538 19.000 0.005 0.000 1.108 341 A HN 0.832 nan 8.150 nan 0.000 0.621 342 V N -2.147 117.818 119.914 0.086 0.000 3.477 342 V HA 0.577 4.801 4.120 0.174 0.000 0.297 342 V C 1.065 177.234 176.094 0.125 0.000 1.433 342 V CA 0.639 63.004 62.300 0.109 0.000 1.052 342 V CB -0.494 31.371 31.823 0.071 0.000 0.895 342 V HN 1.519 nan 8.190 nan 0.000 0.438 343 G N 1.796 110.671 108.800 0.126 0.000 2.194 343 G HA2 -0.317 3.748 3.960 0.174 0.000 0.236 343 G HA3 -0.317 3.748 3.960 0.174 0.000 0.236 343 G C 0.660 175.566 174.900 0.011 0.000 0.987 343 G CA 0.577 45.731 45.100 0.090 0.000 0.635 343 G HN 0.694 nan 8.290 nan 0.000 0.520 344 D N 1.291 121.700 120.400 0.014 0.000 2.182 344 D HA -0.047 4.698 4.640 0.174 0.000 0.201 344 D C 2.233 178.532 176.300 -0.003 0.000 0.986 344 D CA 1.920 55.918 54.000 -0.003 0.000 0.847 344 D CB -1.271 39.530 40.800 0.002 0.000 0.942 344 D HN 0.800 nan 8.370 nan 0.000 0.467 345 G N 0.686 109.492 108.800 0.010 0.000 2.448 345 G HA2 -0.155 3.910 3.960 0.174 0.000 0.219 345 G HA3 -0.155 3.910 3.960 0.174 0.000 0.219 345 G C 1.914 176.813 174.900 -0.001 0.000 1.127 345 G CA 0.416 45.521 45.100 0.007 0.000 0.766 345 G HN 0.309 nan 8.290 nan 0.000 0.552 346 L N 0.310 121.530 121.223 -0.006 0.000 2.093 346 L HA -0.045 4.400 4.340 0.174 0.000 0.208 346 L C 2.454 179.297 176.870 -0.045 0.000 1.085 346 L CA 1.083 55.907 54.840 -0.027 0.000 0.755 346 L CB -0.277 41.753 42.059 -0.048 0.000 0.904 346 L HN 0.113 nan 8.230 nan 0.000 0.435 347 D N -0.425 119.946 120.400 -0.049 0.000 2.117 347 D HA -0.154 4.591 4.640 0.174 0.000 0.197 347 D C 2.296 178.574 176.300 -0.035 0.000 0.987 347 D CA 1.050 55.020 54.000 -0.049 0.000 0.829 347 D CB -0.304 40.467 40.800 -0.048 0.000 0.961 347 D HN 0.093 nan 8.370 nan 0.000 0.460 348 V N 1.670 121.570 119.914 -0.025 0.000 2.255 348 V HA -0.275 3.950 4.120 0.174 0.000 0.247 348 V C 2.580 178.660 176.094 -0.024 0.000 1.051 348 V CA 1.912 64.201 62.300 -0.019 0.000 1.018 348 V CB -0.997 30.820 31.823 -0.009 0.000 0.641 348 V HN 0.197 nan 8.190 nan 0.000 0.445 349 A N -0.355 122.451 122.820 -0.023 0.000 1.869 349 A HA -0.335 4.090 4.320 0.174 0.000 0.218 349 A C 2.199 179.761 177.584 -0.037 0.000 1.203 349 A CA 2.421 54.440 52.037 -0.029 0.000 0.638 349 A CB -0.734 18.250 19.000 -0.027 0.000 0.831 349 A HN 0.627 nan 8.150 nan 0.000 0.450 350 E N -0.488 119.688 120.200 -0.041 0.000 2.058 350 E HA -0.205 4.250 4.350 0.174 0.000 0.194 350 E C 1.851 178.426 176.600 -0.042 0.000 0.997 350 E CA 1.208 57.582 56.400 -0.044 0.000 0.801 350 E CB -0.244 29.425 29.700 -0.051 0.000 0.746 350 E HN 0.578 nan 8.360 nan 0.000 0.450 351 N N 0.615 119.292 118.700 -0.039 0.000 2.272 351 N HA -0.140 4.705 4.740 0.174 0.000 0.185 351 N C 1.428 176.915 175.510 -0.038 0.000 1.014 351 N CA 1.140 54.167 53.050 -0.038 0.000 0.870 351 N CB -0.250 38.215 38.487 -0.036 0.000 0.975 351 N HN 0.118 nan 8.380 nan 0.000 0.433 352 A N -0.304 122.494 122.820 -0.037 0.000 2.206 352 A HA 0.365 4.789 4.320 0.174 0.000 0.211 352 A C 1.600 179.159 177.584 -0.042 0.000 1.158 352 A CA 1.068 53.082 52.037 -0.038 0.000 0.761 352 A CB -0.316 18.662 19.000 -0.037 0.000 0.801 352 A HN 0.358 nan 8.150 nan 0.000 0.473 353 G N -2.236 106.539 108.800 -0.042 0.000 2.179 353 G HA2 -0.016 4.048 3.960 0.174 0.000 0.220 353 G HA3 -0.016 4.048 3.960 0.174 0.000 0.220 353 G C 0.700 175.574 174.900 -0.044 0.000 0.990 353 G CA 0.100 45.175 45.100 -0.041 0.000 0.646 353 G HN 1.386 nan 8.290 nan 0.000 0.517 354 G N 0.311 109.083 108.800 -0.047 0.000 2.491 354 G HA2 0.675 4.740 3.960 0.174 0.000 0.242 354 G HA3 0.675 4.740 3.960 0.174 0.000 0.242 354 G C 0.365 175.239 174.900 -0.043 0.000 1.266 354 G CA 0.898 45.968 45.100 -0.049 0.000 0.844 354 G HN 1.515 nan 8.290 nan 0.000 0.571 355 A N 1.343 124.139 122.820 -0.040 0.000 2.294 355 A HA 0.816 5.241 4.320 0.174 0.000 0.330 355 A C 0.024 177.588 177.584 -0.033 0.000 1.133 355 A CA -0.679 51.337 52.037 -0.036 0.000 0.836 355 A CB 0.975 19.956 19.000 -0.031 0.000 1.190 355 A HN 0.686 nan 8.150 nan 0.000 0.492 356 L N 0.431 121.634 121.223 -0.033 0.000 2.332 356 L HA 0.763 5.207 4.340 0.174 0.000 0.269 356 L C 0.040 176.900 176.870 -0.017 0.000 1.016 356 L CA -0.838 53.986 54.840 -0.026 0.000 0.809 356 L CB 1.628 43.665 42.059 -0.036 0.000 1.280 356 L HN 0.937 nan 8.230 nan 0.000 0.447 357 K N -1.150 119.249 120.400 -0.002 0.000 2.587 357 K HA 0.366 4.791 4.320 0.174 0.000 0.276 357 K C -1.195 175.431 176.600 0.043 0.000 0.956 357 K CA -0.734 55.560 56.287 0.012 0.000 0.857 357 K CB 1.885 34.392 32.500 0.011 0.000 1.431 357 K HN 0.443 nan 8.250 nan 0.000 0.420 358 D N 1.156 121.589 120.400 0.055 0.000 3.041 358 D HA -0.154 4.591 4.640 0.174 0.000 0.220 358 D C 0.807 177.133 176.300 0.044 0.000 1.157 358 D CA 1.185 55.255 54.000 0.117 0.000 0.876 358 D CB -0.553 40.404 40.800 0.262 0.000 1.107 358 D HN 0.660 nan 8.370 nan 0.000 0.422 359 M N -0.119 119.480 119.600 -0.001 0.000 2.279 359 M HA -0.163 4.421 4.480 0.174 0.000 0.264 359 M C 2.274 178.589 176.300 0.026 0.000 1.062 359 M CA 1.485 56.818 55.300 0.055 0.000 1.099 359 M CB -0.586 32.013 32.600 -0.001 0.000 1.394 359 M HN 0.336 nan 8.290 nan 0.000 0.426 360 Q N 0.006 119.701 119.800 -0.175 0.000 2.488 360 Q HA -0.129 4.315 4.340 0.174 0.000 0.211 360 Q C -0.564 175.272 176.000 -0.273 0.000 0.967 360 Q CA 0.843 56.497 55.803 -0.248 0.000 0.926 360 Q CB -0.692 27.831 28.738 -0.358 0.000 0.992 360 Q HN 0.393 nan 8.270 nan 0.000 0.506 361 Y N 1.391 121.721 120.300 0.050 0.000 2.595 361 Y HA 0.442 5.093 4.550 0.169 0.000 0.347 361 Y C 0.015 175.927 175.900 0.019 0.000 1.025 361 Y CA -0.970 57.149 58.100 0.031 0.000 1.295 361 Y CB 0.344 38.825 38.460 0.034 0.000 1.147 361 Y HN -0.033 nan 8.280 nan 0.000 0.515 362 I N 3.063 123.708 120.570 0.125 0.000 2.389 362 I HA 0.261 4.535 4.170 0.174 0.000 0.288 362 I C -0.291 175.847 176.117 0.035 0.000 0.999 362 I CA -0.954 60.362 61.300 0.026 0.000 1.129 362 I CB 1.801 39.779 38.000 -0.037 0.000 1.288 362 I HN 0.430 nan 8.210 nan 0.000 0.444 363 Q N 5.124 124.958 119.800 0.057 0.000 2.279 363 Q HA 0.610 5.055 4.340 0.174 0.000 0.256 363 Q C -0.712 175.348 176.000 0.099 0.000 0.937 363 Q CA -0.544 55.304 55.803 0.075 0.000 0.933 363 Q CB 1.461 30.267 28.738 0.113 0.000 1.189 363 Q HN 0.798 nan 8.270 nan 0.000 0.417 364 A N 4.421 127.277 122.820 0.061 0.000 2.276 364 A HA 0.250 4.675 4.320 0.174 0.000 0.316 364 A C -1.023 176.619 177.584 0.096 0.000 1.229 364 A CA -0.612 51.479 52.037 0.089 0.000 0.851 364 A CB 0.665 19.683 19.000 0.030 0.000 1.165 364 A HN 0.876 nan 8.150 nan 0.000 0.513 365 H N 4.534 123.597 119.070 -0.012 0.000 2.722 365 H HA 0.204 4.746 4.556 -0.024 0.000 0.328 365 H C -1.878 173.399 175.328 -0.086 0.000 1.067 365 H CA -1.615 54.326 56.048 -0.178 0.000 1.447 365 H CB 1.597 31.044 29.762 -0.525 0.000 1.469 365 H HN 0.339 nan 8.280 nan 0.000 0.544 366 P HA -0.056 nan 4.420 nan 0.000 0.219 366 P C 0.244 177.600 177.300 0.094 0.000 1.150 366 P CA 1.087 64.188 63.100 0.001 0.000 0.814 366 P CB 0.193 31.834 31.700 -0.098 0.000 0.787 367 T N -2.180 112.537 114.554 0.272 0.000 3.155 367 T HA 0.556 5.011 4.350 0.174 0.000 0.384 367 T C -0.381 174.328 174.700 0.015 0.000 1.351 367 T CA -0.778 61.395 62.100 0.121 0.000 1.198 367 T CB -0.370 68.532 68.868 0.058 0.000 1.106 367 T HN -0.297 nan 8.240 nan 0.000 0.564 368 L N 2.654 123.852 121.223 -0.041 0.000 2.357 368 L HA 0.576 5.021 4.340 0.174 0.000 0.273 368 L C 0.818 177.614 176.870 -0.122 0.000 1.080 368 L CA -0.221 54.547 54.840 -0.121 0.000 0.803 368 L CB 1.776 43.780 42.059 -0.091 0.000 1.174 368 L HN 0.758 nan 8.230 nan 0.000 0.443 369 S N 1.755 117.374 115.700 -0.136 0.000 2.465 369 S HA 0.129 4.703 4.470 0.174 0.000 0.280 369 S C 1.299 175.832 174.600 -0.111 0.000 1.232 369 S CA -0.671 57.455 58.200 -0.125 0.000 1.066 369 S CB 0.506 63.642 63.200 -0.106 0.000 0.929 369 S HN 0.407 nan 8.310 nan 0.000 0.494 370 V N 6.085 125.923 119.914 -0.127 0.000 2.255 370 V HA -0.178 4.047 4.120 0.174 0.000 0.247 370 V C 2.611 178.648 176.094 -0.095 0.000 1.051 370 V CA 2.382 64.609 62.300 -0.122 0.000 1.018 370 V CB -0.897 30.838 31.823 -0.146 0.000 0.641 370 V HN 0.921 nan 8.190 nan 0.000 0.445 371 K N 0.273 120.626 120.400 -0.078 0.000 1.991 371 K HA -0.160 4.265 4.320 0.174 0.000 0.212 371 K C 1.964 178.527 176.600 -0.062 0.000 1.049 371 K CA 1.924 58.177 56.287 -0.056 0.000 0.932 371 K CB -0.764 31.719 32.500 -0.029 0.000 0.717 371 K HN 0.502 nan 8.250 nan 0.000 0.441 372 G N -1.619 107.151 108.800 -0.050 0.000 2.880 372 G HA2 0.117 4.182 3.960 0.174 0.000 0.209 372 G HA3 0.117 4.182 3.960 0.174 0.000 0.209 372 G C 0.812 175.662 174.900 -0.083 0.000 1.157 372 G CA 0.401 45.472 45.100 -0.047 0.000 0.779 372 G HN 0.571 nan 8.290 nan 0.000 0.539 373 G N -0.863 107.881 108.800 -0.093 0.000 2.187 373 G HA2 -0.113 3.951 3.960 0.174 0.000 0.261 373 G HA3 -0.113 3.951 3.960 0.174 0.000 0.261 373 G C 0.384 175.217 174.900 -0.112 0.000 1.000 373 G CA 0.957 45.992 45.100 -0.109 0.000 0.718 373 G HN 1.587 nan 8.290 nan 0.000 0.519 374 V N -3.283 116.577 119.914 -0.090 0.000 2.864 374 V HA 0.834 5.058 4.120 0.174 0.000 0.314 374 V C 0.762 176.802 176.094 -0.090 0.000 1.073 374 V CA -0.956 61.301 62.300 -0.072 0.000 0.956 374 V CB 1.937 33.760 31.823 -0.000 0.000 1.023 374 V HN 0.548 nan 8.190 nan 0.000 0.435 375 M N 3.422 122.948 119.600 -0.123 0.000 2.248 375 M HA 0.291 4.876 4.480 0.174 0.000 0.343 375 M C -0.891 175.299 176.300 -0.183 0.000 1.243 375 M CA 0.444 55.585 55.300 -0.266 0.000 1.025 375 M CB 0.658 33.083 32.600 -0.292 0.000 1.759 375 M HN 0.710 nan 8.290 nan 0.000 0.452 376 V N 5.197 124.934 119.914 -0.295 0.000 2.347 376 V HA 0.178 4.402 4.120 0.174 0.000 0.280 376 V C 0.473 176.495 176.094 -0.121 0.000 1.021 376 V CA -0.694 61.357 62.300 -0.416 0.000 0.847 376 V CB 1.190 32.682 31.823 -0.551 0.000 0.990 376 V HN 0.951 nan 8.190 nan 0.000 0.444 377 T N 2.688 117.285 114.554 0.072 0.000 2.946 377 T HA -0.069 4.386 4.350 0.174 0.000 0.312 377 T C 1.237 175.994 174.700 0.095 0.000 1.066 377 T CA 0.581 62.763 62.100 0.136 0.000 1.138 377 T CB 0.395 69.365 68.868 0.170 0.000 1.014 377 T HN 0.950 nan 8.240 nan 0.000 0.544 378 E N 2.806 123.077 120.200 0.119 0.000 2.333 378 E HA -0.088 4.367 4.350 0.174 0.000 0.198 378 E C 2.091 178.694 176.600 0.006 0.000 1.007 378 E CA 0.919 57.331 56.400 0.019 0.000 0.845 378 E CB -0.335 29.337 29.700 -0.046 0.000 0.766 378 E HN 0.813 nan 8.360 nan 0.000 0.507 379 A N 0.099 122.935 122.820 0.026 0.000 2.070 379 A HA -0.123 4.301 4.320 0.174 0.000 0.220 379 A C 2.252 179.816 177.584 -0.032 0.000 1.159 379 A CA 1.048 53.087 52.037 0.003 0.000 0.656 379 A CB -0.373 18.633 19.000 0.011 0.000 0.800 379 A HN 0.216 nan 8.150 nan 0.000 0.453 380 V N -0.057 119.833 119.914 -0.041 0.000 2.332 380 V HA -0.301 3.923 4.120 0.174 0.000 0.248 380 V C 2.632 178.672 176.094 -0.089 0.000 1.055 380 V CA 2.425 64.651 62.300 -0.124 0.000 1.038 380 V CB -0.762 30.978 31.823 -0.139 0.000 0.651 380 V HN 0.580 nan 8.190 nan 0.000 0.450 381 R N -0.033 120.439 120.500 -0.046 0.000 2.100 381 R HA 0.049 4.494 4.340 0.174 0.000 0.220 381 R C 2.518 178.805 176.300 -0.022 0.000 1.091 381 R CA 1.011 57.091 56.100 -0.034 0.000 0.986 381 R CB -0.750 29.521 30.300 -0.047 0.000 0.888 381 R HN 0.555 nan 8.270 nan 0.000 0.444 382 G N 1.377 110.163 108.800 -0.023 0.000 2.442 382 G HA2 -0.281 3.784 3.960 0.174 0.000 0.219 382 G HA3 -0.281 3.784 3.960 0.174 0.000 0.219 382 G C 1.127 176.023 174.900 -0.007 0.000 1.141 382 G CA 0.905 45.998 45.100 -0.012 0.000 0.763 382 G HN 0.243 nan 8.290 nan 0.000 0.554 383 N N 0.128 118.813 118.700 -0.025 0.000 2.461 383 N HA 0.250 5.095 4.740 0.174 0.000 0.188 383 N C 1.470 176.980 175.510 -0.000 0.000 1.134 383 N CA 1.036 54.071 53.050 -0.025 0.000 0.878 383 N CB 0.456 38.906 38.487 -0.061 0.000 0.972 383 N HN 0.450 nan 8.380 nan 0.000 0.456 384 G N -1.995 106.817 108.800 0.019 0.000 2.613 384 G HA2 -0.032 4.033 3.960 0.174 0.000 0.199 384 G HA3 -0.032 4.033 3.960 0.174 0.000 0.199 384 G C 0.190 175.140 174.900 0.082 0.000 0.991 384 G CA -0.117 45.033 45.100 0.084 0.000 0.756 384 G HN 0.463 nan 8.290 nan 0.000 0.515 385 A N 0.550 123.396 122.820 0.044 0.000 2.406 385 A HA 0.707 5.132 4.320 0.174 0.000 0.243 385 A C 0.759 178.323 177.584 -0.033 0.000 1.082 385 A CA 0.596 52.698 52.037 0.109 0.000 0.786 385 A CB -0.004 19.113 19.000 0.195 0.000 1.029 385 A HN 1.473 nan 8.150 nan 0.000 0.495 386 I N -2.023 118.494 120.570 -0.089 0.000 3.100 386 I HA 0.742 5.017 4.170 0.174 0.000 0.312 386 I C -0.840 175.194 176.117 -0.138 0.000 1.063 386 I CA -1.106 60.042 61.300 -0.255 0.000 1.031 386 I CB 1.479 39.184 38.000 -0.491 0.000 1.243 386 I HN 0.440 nan 8.210 nan 0.000 0.483 387 L N 3.211 124.308 121.223 -0.211 0.000 2.322 387 L HA 0.703 5.148 4.340 0.174 0.000 0.281 387 L C -0.548 176.305 176.870 -0.029 0.000 1.014 387 L CA -0.926 53.841 54.840 -0.123 0.000 0.815 387 L CB 1.907 43.795 42.059 -0.286 0.000 1.247 387 L HN 0.598 nan 8.230 nan 0.000 0.421 388 V N -0.350 119.704 119.914 0.233 0.000 2.876 388 V HA 0.652 4.876 4.120 0.174 0.000 0.312 388 V C -0.577 175.751 176.094 0.389 0.000 1.085 388 V CA -0.868 61.596 62.300 0.273 0.000 0.945 388 V CB 1.806 33.695 31.823 0.109 0.000 1.017 388 V HN 0.834 nan 8.190 nan 0.000 0.428 389 N N 2.822 121.678 118.700 0.261 0.000 2.431 389 N HA 0.397 5.242 4.740 0.174 0.000 0.289 389 N C 0.669 176.217 175.510 0.065 0.000 1.277 389 N CA -0.610 52.453 53.050 0.021 0.000 0.972 389 N CB 0.298 38.668 38.487 -0.195 0.000 1.143 389 N HN 0.638 nan 8.380 nan 0.000 0.578 390 R N -1.062 119.456 120.500 0.029 0.000 2.148 390 R HA -0.024 4.421 4.340 0.174 0.000 0.227 390 R C 0.454 176.737 176.300 -0.028 0.000 1.103 390 R CA 1.034 57.139 56.100 0.009 0.000 0.983 390 R CB -0.165 30.146 30.300 0.019 0.000 0.874 390 R HN 0.621 nan 8.270 nan 0.000 0.451 391 E N -0.608 119.582 120.200 -0.017 0.000 2.512 391 E HA 0.077 4.531 4.350 0.174 0.000 0.195 391 E C 0.805 177.401 176.600 -0.006 0.000 1.083 391 E CA 0.618 57.011 56.400 -0.012 0.000 0.873 391 E CB 0.249 29.948 29.700 -0.001 0.000 0.897 391 E HN 0.427 nan 8.360 nan 0.000 0.514 392 G N 0.821 109.615 108.800 -0.009 0.000 2.160 392 G HA2 -0.348 3.716 3.960 0.174 0.000 0.251 392 G HA3 -0.348 3.716 3.960 0.174 0.000 0.251 392 G C 0.011 174.927 174.900 0.028 0.000 1.008 392 G CA 0.468 45.560 45.100 -0.013 0.000 0.724 392 G HN 0.254 nan 8.290 nan 0.000 0.514 393 K N -0.421 120.024 120.400 0.076 0.000 2.281 393 K HA 0.594 5.019 4.320 0.174 0.000 0.242 393 K C 0.570 177.270 176.600 0.168 0.000 0.971 393 K CA -1.066 55.292 56.287 0.118 0.000 0.834 393 K CB 1.742 34.324 32.500 0.136 0.000 1.181 393 K HN 0.157 nan 8.250 nan 0.000 0.435 394 R N 0.814 121.391 120.500 0.127 0.000 2.582 394 R HA 0.171 4.615 4.340 0.174 0.000 0.271 394 R C 0.334 176.588 176.300 -0.076 0.000 1.078 394 R CA 0.173 56.250 56.100 -0.038 0.000 1.127 394 R CB 0.213 30.499 30.300 -0.023 0.000 1.038 394 R HN 0.713 nan 8.270 nan 0.000 0.500 395 F N -1.790 117.817 119.950 -0.572 0.000 3.031 395 F HA 0.430 5.051 4.527 0.157 0.000 0.365 395 F C -0.625 174.591 175.800 -0.974 0.000 1.128 395 F CA -0.610 57.013 58.000 -0.630 0.000 1.068 395 F CB 0.617 39.486 39.000 -0.217 0.000 1.280 395 F HN 0.221 nan 8.300 nan 0.000 0.529 396 V N 1.267 120.235 119.914 -1.578 0.000 3.236 396 V HA 0.373 4.598 4.120 0.174 0.000 0.287 396 V C -1.517 174.198 176.094 -0.632 0.000 1.491 396 V CA -0.939 60.828 62.300 -0.888 0.000 1.037 396 V CB 1.968 33.424 31.823 -0.612 0.000 1.160 396 V HN 0.268 nan 8.190 nan 0.000 0.453 397 N N 2.765 121.334 118.700 -0.218 0.000 2.431 397 N HA 0.157 5.001 4.740 0.174 0.000 0.265 397 N C 0.620 176.037 175.510 -0.155 0.000 1.184 397 N CA 0.506 53.509 53.050 -0.078 0.000 0.943 397 N CB 1.516 40.015 38.487 0.020 0.000 1.080 397 N HN 0.695 nan 8.380 nan 0.000 0.477 398 E N 2.506 122.605 120.200 -0.168 0.000 2.338 398 E HA -0.054 4.401 4.350 0.174 0.000 0.197 398 E C 0.824 177.360 176.600 -0.107 0.000 1.007 398 E CA 0.880 57.176 56.400 -0.174 0.000 0.849 398 E CB -0.175 29.426 29.700 -0.165 0.000 0.774 398 E HN 0.827 nan 8.360 nan 0.000 0.506 399 I N -2.591 117.939 120.570 -0.066 0.000 3.736 399 I HA 0.300 4.574 4.170 0.174 0.000 0.338 399 I C 0.457 176.547 176.117 -0.046 0.000 1.558 399 I CA -0.385 60.884 61.300 -0.051 0.000 1.147 399 I CB 0.515 38.500 38.000 -0.026 0.000 1.275 399 I HN -0.240 nan 8.210 nan 0.000 0.454 400 T N 1.790 116.310 114.554 -0.056 0.000 2.770 400 T HA 0.294 4.749 4.350 0.174 0.000 0.281 400 T C 0.799 175.462 174.700 -0.061 0.000 0.981 400 T CA 0.181 62.253 62.100 -0.046 0.000 0.955 400 T CB 0.847 69.691 68.868 -0.039 0.000 1.060 400 T HN 0.587 nan 8.240 nan 0.000 0.531 401 T N 0.891 115.414 114.554 -0.051 0.000 2.802 401 T HA 0.262 4.717 4.350 0.174 0.000 0.305 401 T C 1.441 176.098 174.700 -0.072 0.000 1.053 401 T CA -0.554 61.509 62.100 -0.062 0.000 1.058 401 T CB 0.457 69.294 68.868 -0.052 0.000 0.988 401 T HN 0.589 nan 8.240 nan 0.000 0.539 402 R N 0.962 121.409 120.500 -0.088 0.000 2.081 402 R HA -0.106 4.339 4.340 0.174 0.000 0.235 402 R C 2.168 178.432 176.300 -0.060 0.000 1.131 402 R CA 1.774 57.812 56.100 -0.105 0.000 0.960 402 R CB -0.450 29.776 30.300 -0.124 0.000 0.856 402 R HN 0.832 nan 8.270 nan 0.000 0.436 403 D N 1.061 121.437 120.400 -0.039 0.000 2.092 403 D HA -0.211 4.534 4.640 0.174 0.000 0.193 403 D C 1.500 177.796 176.300 -0.007 0.000 0.994 403 D CA 1.426 55.416 54.000 -0.017 0.000 0.828 403 D CB -0.446 40.346 40.800 -0.014 0.000 0.963 403 D HN 0.174 nan 8.370 nan 0.000 0.450 404 K N 0.482 120.874 120.400 -0.012 0.000 2.057 404 K HA 0.064 4.489 4.320 0.174 0.000 0.206 404 K C 2.349 178.952 176.600 0.005 0.000 1.050 404 K CA 1.173 57.460 56.287 0.000 0.000 0.935 404 K CB -0.171 32.326 32.500 -0.005 0.000 0.715 404 K HN 0.176 nan 8.250 nan 0.000 0.439 405 A N 0.951 123.759 122.820 -0.021 0.000 1.930 405 A HA -0.106 4.318 4.320 0.174 0.000 0.217 405 A C 2.167 179.765 177.584 0.023 0.000 1.175 405 A CA 1.600 53.624 52.037 -0.021 0.000 0.627 405 A CB -0.370 18.587 19.000 -0.071 0.000 0.815 405 A HN 0.155 nan 8.150 nan 0.000 0.443 406 S N 0.115 115.824 115.700 0.014 0.000 2.368 406 S HA -0.016 4.558 4.470 0.174 0.000 0.224 406 S C 2.288 176.931 174.600 0.070 0.000 1.029 406 S CA 1.113 59.342 58.200 0.049 0.000 0.988 406 S CB -0.421 62.810 63.200 0.052 0.000 0.838 406 S HN 0.777 nan 8.310 nan 0.000 0.462 407 A N 1.713 124.566 122.820 0.056 0.000 1.898 407 A HA 0.154 4.579 4.320 0.174 0.000 0.216 407 A C 2.375 180.002 177.584 0.071 0.000 1.181 407 A CA 1.627 53.699 52.037 0.059 0.000 0.620 407 A CB -1.123 17.904 19.000 0.045 0.000 0.819 407 A HN 0.508 nan 8.150 nan 0.000 0.442 408 A N -0.064 122.818 122.820 0.102 0.000 1.933 408 A HA -0.079 4.346 4.320 0.174 0.000 0.218 408 A C 2.114 179.797 177.584 0.165 0.000 1.175 408 A CA 1.518 53.660 52.037 0.175 0.000 0.628 408 A CB -0.594 18.553 19.000 0.245 0.000 0.814 408 A HN 0.511 nan 8.150 nan 0.000 0.444 409 I N -0.565 120.114 120.570 0.183 0.000 2.202 409 I HA -0.238 4.036 4.170 0.174 0.000 0.242 409 I C 2.276 178.356 176.117 -0.062 0.000 1.091 409 I CA 1.118 62.453 61.300 0.059 0.000 1.368 409 I CB -0.362 37.699 38.000 0.102 0.000 1.058 409 I HN 0.270 nan 8.210 nan 0.000 0.410 410 L N 0.653 121.876 121.223 0.001 0.000 2.191 410 L HA -0.151 4.294 4.340 0.174 0.000 0.212 410 L C 2.595 179.435 176.870 -0.049 0.000 1.103 410 L CA 0.997 55.828 54.840 -0.015 0.000 0.769 410 L CB -0.555 41.535 42.059 0.052 0.000 0.908 410 L HN 0.223 nan 8.230 nan 0.000 0.438 411 A N -1.361 121.428 122.820 -0.051 0.000 2.209 411 A HA -0.021 4.404 4.320 0.174 0.000 0.212 411 A C 1.046 178.551 177.584 -0.132 0.000 1.158 411 A CA 0.403 52.402 52.037 -0.063 0.000 0.742 411 A CB -0.172 18.813 19.000 -0.024 0.000 0.790 411 A HN 0.268 nan 8.150 nan 0.000 0.472 412 Q N 0.226 119.884 119.800 -0.236 0.000 2.317 412 Q HA 0.233 4.678 4.340 0.174 0.000 0.229 412 Q C -0.246 175.644 176.000 -0.183 0.000 0.984 412 Q CA -0.010 55.609 55.803 -0.307 0.000 0.911 412 Q CB -0.072 28.310 28.738 -0.593 0.000 1.217 412 Q HN 0.265 nan 8.270 nan 0.000 0.501 413 T N 1.147 115.612 114.554 -0.148 0.000 2.792 413 T HA 0.279 4.733 4.350 0.174 0.000 0.286 413 T C 1.125 175.776 174.700 -0.081 0.000 0.970 413 T CA 0.928 62.974 62.100 -0.090 0.000 1.187 413 T CB -0.227 68.603 68.868 -0.062 0.000 0.915 413 T HN 0.798 nan 8.240 nan 0.000 0.529 414 G N 3.288 112.046 108.800 -0.071 0.000 2.213 414 G HA2 -0.301 3.764 3.960 0.174 0.000 0.236 414 G HA3 -0.301 3.764 3.960 0.174 0.000 0.236 414 G C 0.480 175.325 174.900 -0.092 0.000 0.991 414 G CA 0.010 45.070 45.100 -0.067 0.000 0.629 414 G HN 0.731 nan 8.290 nan 0.000 0.517 415 K N -1.072 119.263 120.400 -0.108 0.000 3.339 415 K HA -0.188 4.236 4.320 0.174 0.000 0.299 415 K C 0.436 176.956 176.600 -0.133 0.000 1.270 415 K CA 1.302 57.522 56.287 -0.113 0.000 0.875 415 K CB -2.187 30.253 32.500 -0.100 0.000 1.298 415 K HN 1.832 nan 8.250 nan 0.000 0.485 416 S N -1.493 114.113 115.700 -0.156 0.000 2.671 416 S HA 0.915 5.489 4.470 0.174 0.000 0.277 416 S C -0.837 173.639 174.600 -0.207 0.000 1.165 416 S CA -0.415 57.674 58.200 -0.185 0.000 0.822 416 S CB 2.892 65.957 63.200 -0.226 0.000 1.150 416 S HN 0.517 nan 8.310 nan 0.000 0.479 417 A N -0.128 122.558 122.820 -0.222 0.000 2.567 417 A HA 0.826 5.251 4.320 0.174 0.000 0.289 417 A C -2.312 175.120 177.584 -0.252 0.000 1.177 417 A CA -0.804 51.177 52.037 -0.094 0.000 0.694 417 A CB 0.760 19.865 19.000 0.175 0.000 1.292 417 A HN 0.814 nan 8.150 nan 0.000 0.425 418 Y N -0.098 120.241 120.300 0.064 0.000 2.350 418 Y HA 0.545 5.211 4.550 0.192 0.000 0.338 418 Y C -0.028 175.894 175.900 0.038 0.000 0.961 418 Y CA -0.375 57.742 58.100 0.030 0.000 1.100 418 Y CB 1.733 40.194 38.460 0.001 0.000 1.179 418 Y HN 0.557 nan 8.280 nan 0.000 0.454 419 L N 4.895 126.206 121.223 0.146 0.000 2.397 419 L HA 0.300 4.744 4.340 0.174 0.000 0.271 419 L C -0.603 176.343 176.870 0.128 0.000 1.148 419 L CA -0.182 54.749 54.840 0.152 0.000 0.825 419 L CB 0.405 42.582 42.059 0.197 0.000 1.117 419 L HN 0.466 nan 8.230 nan 0.000 0.456 420 I N 4.090 124.728 120.570 0.114 0.000 2.466 420 I HA 0.501 4.775 4.170 0.174 0.000 0.289 420 I C -0.337 175.842 176.117 0.103 0.000 1.026 420 I CA -0.354 60.949 61.300 0.005 0.000 1.078 420 I CB 1.392 39.393 38.000 0.001 0.000 1.249 420 I HN 0.478 nan 8.210 nan 0.000 0.429 421 F N 3.821 123.890 119.950 0.198 0.000 2.831 421 F HA 0.738 5.365 4.527 0.167 0.000 0.318 421 F C -1.068 174.914 175.800 0.304 0.000 1.174 421 F CA -1.023 57.096 58.000 0.198 0.000 0.918 421 F CB 1.018 40.087 39.000 0.115 0.000 1.364 421 F HN 0.390 nan 8.300 nan 0.000 0.475 422 D N -1.249 119.464 120.400 0.522 0.000 2.712 422 D HA 0.260 5.004 4.640 0.174 0.000 0.252 422 D C -0.192 176.331 176.300 0.372 0.000 1.123 422 D CA -0.370 53.813 54.000 0.305 0.000 1.109 422 D CB 0.366 41.207 40.800 0.068 0.000 1.313 422 D HN 0.496 nan 8.370 nan 0.000 0.629 423 D N -0.581 119.946 120.400 0.213 0.000 2.224 423 D HA -0.115 4.630 4.640 0.174 0.000 0.205 423 D C 1.968 178.328 176.300 0.101 0.000 0.965 423 D CA 1.490 55.599 54.000 0.183 0.000 0.852 423 D CB -0.070 40.808 40.800 0.130 0.000 0.947 423 D HN 0.456 nan 8.370 nan 0.000 0.494 424 S N 0.324 116.074 115.700 0.084 0.000 2.368 424 S HA -0.128 4.447 4.470 0.174 0.000 0.225 424 S C 2.218 176.845 174.600 0.045 0.000 1.030 424 S CA 0.949 59.184 58.200 0.058 0.000 0.999 424 S CB -0.642 62.592 63.200 0.056 0.000 0.844 424 S HN 0.070 nan 8.310 nan 0.000 0.459 425 V N 2.385 122.339 119.914 0.067 0.000 2.358 425 V HA -0.093 4.131 4.120 0.174 0.000 0.246 425 V C 2.905 178.920 176.094 -0.131 0.000 1.047 425 V CA 1.979 64.263 62.300 -0.027 0.000 1.035 425 V CB -0.952 30.857 31.823 -0.023 0.000 0.658 425 V HN 0.531 nan 8.190 nan 0.000 0.452 426 R N 0.616 121.057 120.500 -0.098 0.000 2.097 426 R HA -0.248 4.196 4.340 0.174 0.000 0.236 426 R C 2.401 178.643 176.300 -0.096 0.000 1.135 426 R CA 2.228 58.238 56.100 -0.149 0.000 0.934 426 R CB -0.284 29.952 30.300 -0.108 0.000 0.846 426 R HN 0.434 nan 8.270 nan 0.000 0.431 427 K N 0.071 120.447 120.400 -0.040 0.000 2.147 427 K HA -0.101 4.323 4.320 0.174 0.000 0.205 427 K C 2.086 178.664 176.600 -0.037 0.000 1.049 427 K CA 1.601 57.872 56.287 -0.027 0.000 0.936 427 K CB -0.082 32.416 32.500 -0.003 0.000 0.722 427 K HN 0.336 nan 8.250 nan 0.000 0.446 428 S N 0.404 116.079 115.700 -0.043 0.000 2.481 428 S HA -0.069 4.505 4.470 0.174 0.000 0.231 428 S C 0.623 175.187 174.600 -0.060 0.000 0.996 428 S CA 0.241 58.416 58.200 -0.042 0.000 0.942 428 S CB 0.061 63.241 63.200 -0.034 0.000 0.768 428 S HN 0.167 nan 8.310 nan 0.000 0.520 429 L N 1.960 123.132 121.223 -0.085 0.000 2.485 429 L HA 0.465 4.909 4.340 0.174 0.000 0.260 429 L C 1.000 177.815 176.870 -0.092 0.000 0.998 429 L CA 0.148 54.937 54.840 -0.086 0.000 0.883 429 L CB 1.221 43.217 42.059 -0.105 0.000 1.196 429 L HN 0.200 nan 8.230 nan 0.000 0.443 430 S N 1.817 117.471 115.700 -0.077 0.000 2.400 430 S HA -0.226 4.349 4.470 0.174 0.000 0.232 430 S C 1.838 176.373 174.600 -0.108 0.000 1.025 430 S CA 1.295 59.447 58.200 -0.080 0.000 0.993 430 S CB -0.303 62.858 63.200 -0.065 0.000 0.808 430 S HN 0.638 nan 8.310 nan 0.000 0.478 431 K N 1.888 122.217 120.400 -0.119 0.000 2.173 431 K HA -0.047 4.377 4.320 0.174 0.000 0.207 431 K C 1.683 178.095 176.600 -0.313 0.000 1.046 431 K CA 1.720 57.893 56.287 -0.191 0.000 0.929 431 K CB -0.944 31.486 32.500 -0.116 0.000 0.720 431 K HN 0.618 nan 8.250 nan 0.000 0.453 432 I N 0.778 121.252 120.570 -0.161 0.000 2.286 432 I HA -0.260 4.014 4.170 0.174 0.000 0.248 432 I C 1.291 177.349 176.117 -0.097 0.000 1.115 432 I CA 1.404 62.667 61.300 -0.061 0.000 1.392 432 I CB -0.358 37.552 38.000 -0.151 0.000 1.065 432 I HN 0.211 nan 8.210 nan 0.000 0.418 433 D N 1.032 121.360 120.400 -0.120 0.000 2.310 433 D HA -0.127 4.617 4.640 0.174 0.000 0.212 433 D C 1.946 178.183 176.300 -0.104 0.000 0.965 433 D CA 0.720 54.673 54.000 -0.078 0.000 0.879 433 D CB -0.118 40.651 40.800 -0.052 0.000 0.921 433 D HN 0.337 nan 8.370 nan 0.000 0.510 434 K N 0.390 120.651 120.400 -0.232 0.000 2.103 434 K HA -0.098 4.327 4.320 0.174 0.000 0.204 434 K C 1.975 178.467 176.600 -0.181 0.000 1.052 434 K CA 0.673 56.817 56.287 -0.239 0.000 0.945 434 K CB -0.596 31.705 32.500 -0.332 0.000 0.722 434 K HN 0.326 nan 8.250 nan 0.000 0.443 435 Y N 1.082 121.403 120.300 0.034 0.000 2.263 435 Y HA 0.046 4.709 4.550 0.188 0.000 0.292 435 Y C 2.291 178.222 175.900 0.051 0.000 1.130 435 Y CA 0.146 58.276 58.100 0.049 0.000 1.179 435 Y CB -0.690 37.805 38.460 0.059 0.000 0.998 435 Y HN -0.103 nan 8.280 nan 0.000 0.532 436 I N -0.291 120.379 120.570 0.166 0.000 2.208 436 I HA -0.260 4.014 4.170 0.174 0.000 0.245 436 I C 2.610 178.755 176.117 0.047 0.000 1.097 436 I CA 1.649 63.016 61.300 0.112 0.000 1.363 436 I CB -0.816 37.233 38.000 0.081 0.000 1.051 436 I HN 0.305 nan 8.210 nan 0.000 0.413 437 G N 0.616 109.436 108.800 0.034 0.000 2.422 437 G HA2 -0.231 3.833 3.960 0.174 0.000 0.218 437 G HA3 -0.231 3.833 3.960 0.174 0.000 0.218 437 G C 1.563 176.485 174.900 0.037 0.000 1.140 437 G CA 0.229 45.344 45.100 0.025 0.000 0.775 437 G HN 0.250 nan 8.290 nan 0.000 0.545 438 L N 0.785 122.059 121.223 0.086 0.000 2.465 438 L HA 0.291 4.736 4.340 0.174 0.000 0.224 438 L C 1.969 178.886 176.870 0.078 0.000 1.145 438 L CA 1.302 56.216 54.840 0.123 0.000 0.834 438 L CB -0.213 41.947 42.059 0.168 0.000 0.944 438 L HN 0.417 nan 8.230 nan 0.000 0.451 439 G N -1.254 107.563 108.800 0.027 0.000 2.136 439 G HA2 -0.253 3.812 3.960 0.174 0.000 0.242 439 G HA3 -0.253 3.812 3.960 0.174 0.000 0.242 439 G C 0.750 175.681 174.900 0.051 0.000 0.989 439 G CA 0.591 45.697 45.100 0.010 0.000 0.682 439 G HN 0.828 nan 8.290 nan 0.000 0.522 440 V N -3.434 116.534 119.914 0.090 0.000 3.542 440 V HA 0.789 5.013 4.120 0.174 0.000 0.296 440 V C 0.982 177.144 176.094 0.112 0.000 1.364 440 V CA 1.013 63.365 62.300 0.087 0.000 1.118 440 V CB 0.640 32.510 31.823 0.078 0.000 0.972 440 V HN 1.733 nan 8.190 nan 0.000 0.430 441 A N 1.581 124.491 122.820 0.150 0.000 3.105 441 A HA 0.786 5.211 4.320 0.174 0.000 0.336 441 A C -2.579 175.129 177.584 0.207 0.000 1.042 441 A CA -1.438 50.717 52.037 0.196 0.000 0.851 441 A CB -0.043 19.121 19.000 0.273 0.000 1.068 441 A HN 0.399 nan 8.150 nan 0.000 0.477 442 P HA 0.174 nan 4.420 nan 0.000 0.266 442 P C 0.216 177.526 177.300 0.016 0.000 1.193 442 P CA 0.664 63.800 63.100 0.062 0.000 0.770 442 P CB 0.781 32.499 31.700 0.029 0.000 0.836 443 T N -0.214 114.288 114.554 -0.086 0.000 2.883 443 T HA 0.759 5.213 4.350 0.174 0.000 0.296 443 T C -1.701 172.869 174.700 -0.218 0.000 1.117 443 T CA -0.383 61.525 62.100 -0.320 0.000 1.006 443 T CB 1.108 69.624 68.868 -0.587 0.000 1.191 443 T HN 0.510 nan 8.240 nan 0.000 0.508 444 A N 1.707 124.389 122.820 -0.229 0.000 2.586 444 A HA 0.572 4.996 4.320 0.174 0.000 0.291 444 A C -0.518 177.037 177.584 -0.050 0.000 1.062 444 A CA -0.309 51.664 52.037 -0.108 0.000 0.666 444 A CB 1.008 19.968 19.000 -0.066 0.000 1.281 444 A HN 0.829 nan 8.150 nan 0.000 0.421 445 D N 0.134 120.528 120.400 -0.010 0.000 2.319 445 D HA 0.245 4.989 4.640 0.174 0.000 0.230 445 D C 0.396 176.799 176.300 0.172 0.000 1.094 445 D CA 0.846 54.872 54.000 0.043 0.000 0.856 445 D CB -0.058 40.746 40.800 0.007 0.000 0.915 445 D HN 0.982 nan 8.370 nan 0.000 0.517 446 S N -1.328 114.459 115.700 0.145 0.000 2.537 446 S HA 0.333 4.907 4.470 0.174 0.000 0.271 446 S C 0.476 175.011 174.600 -0.109 0.000 1.148 446 S CA -0.944 57.292 58.200 0.060 0.000 0.868 446 S CB 0.774 63.978 63.200 0.005 0.000 1.115 446 S HN -0.013 nan 8.310 nan 0.000 0.461 447 L N 2.216 123.221 121.223 -0.364 0.000 2.131 447 L HA -0.045 4.400 4.340 0.174 0.000 0.210 447 L C 2.468 179.220 176.870 -0.198 0.000 1.092 447 L CA 0.959 55.586 54.840 -0.355 0.000 0.759 447 L CB -0.651 41.121 42.059 -0.479 0.000 0.903 447 L HN 0.690 nan 8.230 nan 0.000 0.435 448 V N 0.302 120.126 119.914 -0.149 0.000 2.233 448 V HA -0.342 3.883 4.120 0.174 0.000 0.247 448 V C 2.530 178.571 176.094 -0.088 0.000 1.050 448 V CA 2.023 64.262 62.300 -0.101 0.000 1.010 448 V CB -0.470 31.309 31.823 -0.073 0.000 0.637 448 V HN 0.466 nan 8.190 nan 0.000 0.444 449 K N -0.480 119.876 120.400 -0.074 0.000 2.057 449 K HA -0.113 4.311 4.320 0.174 0.000 0.206 449 K C 2.210 178.762 176.600 -0.080 0.000 1.050 449 K CA 1.273 57.521 56.287 -0.064 0.000 0.935 449 K CB -0.370 32.102 32.500 -0.047 0.000 0.715 449 K HN 0.324 nan 8.250 nan 0.000 0.439 450 L N 0.835 122.001 121.223 -0.094 0.000 2.012 450 L HA -0.169 4.276 4.340 0.174 0.000 0.210 450 L C 2.329 179.115 176.870 -0.140 0.000 1.073 450 L CA 1.846 56.620 54.840 -0.111 0.000 0.748 450 L CB -0.839 41.149 42.059 -0.117 0.000 0.891 450 L HN 0.356 nan 8.230 nan 0.000 0.431 451 G N -0.409 108.299 108.800 -0.153 0.000 2.443 451 G HA2 -0.322 3.742 3.960 0.174 0.000 0.219 451 G HA3 -0.322 3.742 3.960 0.174 0.000 0.219 451 G C 1.582 176.398 174.900 -0.140 0.000 1.131 451 G CA 0.917 45.913 45.100 -0.174 0.000 0.775 451 G HN 0.272 nan 8.290 nan 0.000 0.547 452 K N 0.503 120.841 120.400 -0.104 0.000 2.057 452 K HA 0.098 4.522 4.320 0.174 0.000 0.206 452 K C 2.371 178.926 176.600 -0.075 0.000 1.050 452 K CA 1.153 57.392 56.287 -0.079 0.000 0.935 452 K CB -0.478 31.986 32.500 -0.061 0.000 0.715 452 K HN 0.317 nan 8.250 nan 0.000 0.439 453 M N 0.495 120.049 119.600 -0.077 0.000 2.080 453 M HA -0.105 4.479 4.480 0.174 0.000 0.260 453 M C 1.208 177.469 176.300 -0.066 0.000 1.068 453 M CA 1.614 56.877 55.300 -0.061 0.000 1.109 453 M CB -0.039 32.528 32.600 -0.055 0.000 1.342 453 M HN 0.037 nan 8.290 nan 0.000 0.405 454 E N -0.659 119.471 120.200 -0.117 0.000 2.474 454 E HA 0.190 4.644 4.350 0.174 0.000 0.195 454 E C 0.997 177.499 176.600 -0.164 0.000 1.039 454 E CA 0.536 56.852 56.400 -0.140 0.000 0.881 454 E CB 0.374 29.893 29.700 -0.301 0.000 0.970 454 E HN 0.580 nan 8.360 nan 0.000 0.486 455 G N 1.771 110.490 108.800 -0.135 0.000 2.149 455 G HA2 -0.278 3.787 3.960 0.174 0.000 0.235 455 G HA3 -0.278 3.787 3.960 0.174 0.000 0.235 455 G C 0.193 174.997 174.900 -0.161 0.000 1.018 455 G CA 0.211 45.247 45.100 -0.107 0.000 0.728 455 G HN 0.248 nan 8.290 nan 0.000 0.508 456 I N 0.349 120.782 120.570 -0.230 0.000 2.460 456 I HA 0.289 4.563 4.170 0.174 0.000 0.298 456 I C 0.265 176.298 176.117 -0.140 0.000 0.989 456 I CA -1.006 60.160 61.300 -0.224 0.000 1.173 456 I CB 1.445 39.239 38.000 -0.344 0.000 1.338 456 I HN 0.044 nan 8.210 nan 0.000 0.456 457 D N 4.633 124.973 120.400 -0.100 0.000 2.389 457 D HA -0.010 4.735 4.640 0.174 0.000 0.263 457 D C 1.128 177.379 176.300 -0.082 0.000 1.255 457 D CA 0.349 54.305 54.000 -0.073 0.000 0.914 457 D CB 1.422 42.192 40.800 -0.049 0.000 1.116 457 D HN 0.776 nan 8.370 nan 0.000 0.502 458 G N 3.531 112.282 108.800 -0.082 0.000 2.418 458 G HA2 -0.298 3.766 3.960 0.174 0.000 0.217 458 G HA3 -0.298 3.766 3.960 0.174 0.000 0.217 458 G C 1.633 176.485 174.900 -0.081 0.000 1.158 458 G CA 1.316 46.362 45.100 -0.090 0.000 0.771 458 G HN 0.624 nan 8.290 nan 0.000 0.545 459 K N 0.610 120.975 120.400 -0.060 0.000 2.167 459 K HA 0.548 4.972 4.320 0.174 0.000 0.203 459 K C 2.685 179.259 176.600 -0.042 0.000 1.052 459 K CA 1.411 57.668 56.287 -0.049 0.000 0.956 459 K CB -0.694 31.785 32.500 -0.035 0.000 0.735 459 K HN 0.474 nan 8.250 nan 0.000 0.451 460 A N 0.859 123.656 122.820 -0.039 0.000 1.855 460 A HA 0.061 4.486 4.320 0.174 0.000 0.215 460 A C 2.350 179.915 177.584 -0.031 0.000 1.191 460 A CA 1.592 53.615 52.037 -0.024 0.000 0.613 460 A CB -0.498 18.493 19.000 -0.016 0.000 0.829 460 A HN 0.486 nan 8.150 nan 0.000 0.442 461 L N 0.185 121.374 121.223 -0.056 0.000 2.021 461 L HA -0.191 4.253 4.340 0.174 0.000 0.215 461 L C 2.477 179.294 176.870 -0.088 0.000 1.074 461 L CA 2.924 57.718 54.840 -0.077 0.000 0.760 461 L CB -1.146 40.840 42.059 -0.121 0.000 0.889 461 L HN 0.424 nan 8.230 nan 0.000 0.433 462 T N -0.485 114.009 114.554 -0.100 0.000 2.746 462 T HA -0.165 4.289 4.350 0.174 0.000 0.267 462 T C 1.943 176.611 174.700 -0.053 0.000 1.039 462 T CA 1.727 63.762 62.100 -0.108 0.000 1.142 462 T CB -0.557 68.252 68.868 -0.099 0.000 0.866 462 T HN 0.665 nan 8.240 nan 0.000 0.444 463 E N 1.050 121.233 120.200 -0.028 0.000 2.216 463 E HA -0.087 4.367 4.350 0.174 0.000 0.192 463 E C 2.234 178.848 176.600 0.023 0.000 0.988 463 E CA 1.424 57.824 56.400 -0.000 0.000 0.834 463 E CB -1.473 28.228 29.700 0.002 0.000 0.772 463 E HN 0.522 nan 8.360 nan 0.000 0.479 464 T N 0.214 114.780 114.554 0.021 0.000 2.746 464 T HA -0.116 4.339 4.350 0.174 0.000 0.267 464 T C 2.145 176.897 174.700 0.086 0.000 1.039 464 T CA 1.489 63.622 62.100 0.055 0.000 1.142 464 T CB -0.215 68.677 68.868 0.040 0.000 0.866 464 T HN 0.282 nan 8.240 nan 0.000 0.444 465 V N 1.479 121.424 119.914 0.051 0.000 2.323 465 V HA -0.105 4.119 4.120 0.174 0.000 0.244 465 V C 2.857 179.028 176.094 0.129 0.000 1.041 465 V CA 1.599 63.956 62.300 0.095 0.000 1.025 465 V CB -1.167 30.659 31.823 0.006 0.000 0.656 465 V HN 0.505 nan 8.190 nan 0.000 0.451 466 A N -0.021 122.838 122.820 0.065 0.000 1.917 466 A HA -0.310 4.115 4.320 0.174 0.000 0.219 466 A C 2.412 180.039 177.584 0.072 0.000 1.182 466 A CA 2.379 54.452 52.037 0.060 0.000 0.633 466 A CB -0.621 18.397 19.000 0.031 0.000 0.819 466 A HN 0.481 nan 8.150 nan 0.000 0.448 467 R N -2.300 118.250 120.500 0.083 0.000 2.092 467 R HA -0.160 4.285 4.340 0.174 0.000 0.231 467 R C 2.071 178.434 176.300 0.106 0.000 1.119 467 R CA 1.649 57.798 56.100 0.081 0.000 0.970 467 R CB -0.457 29.893 30.300 0.082 0.000 0.864 467 R HN 0.615 nan 8.270 nan 0.000 0.440 468 Y N 1.998 122.323 120.300 0.041 0.000 2.097 468 Y HA -0.262 4.396 4.550 0.179 0.000 0.282 468 Y C 1.819 177.746 175.900 0.044 0.000 1.152 468 Y CA 2.098 60.227 58.100 0.049 0.000 1.136 468 Y CB -0.413 38.080 38.460 0.055 0.000 0.975 468 Y HN 0.148 nan 8.280 nan 0.000 0.498 469 N N -0.277 118.436 118.700 0.021 0.000 2.149 469 N HA -0.197 4.647 4.740 0.174 0.000 0.188 469 N C 2.199 177.656 175.510 -0.088 0.000 1.019 469 N CA 1.568 54.592 53.050 -0.043 0.000 0.857 469 N CB -0.817 37.712 38.487 0.069 0.000 0.997 469 N HN 0.512 nan 8.380 nan 0.000 0.426 470 S N 0.562 116.234 115.700 -0.047 0.000 2.402 470 S HA 0.023 4.598 4.470 0.174 0.000 0.229 470 S C 1.971 176.522 174.600 -0.083 0.000 1.021 470 S CA 0.395 58.568 58.200 -0.045 0.000 0.974 470 S CB -0.279 62.913 63.200 -0.013 0.000 0.800 470 S HN 0.249 nan 8.310 nan 0.000 0.484 471 L N 0.965 122.112 121.223 -0.126 0.000 2.093 471 L HA -0.030 4.415 4.340 0.174 0.000 0.208 471 L C 2.668 179.405 176.870 -0.221 0.000 1.085 471 L CA 0.947 55.695 54.840 -0.155 0.000 0.755 471 L CB -0.628 41.346 42.059 -0.141 0.000 0.904 471 L HN 0.268 nan 8.230 nan 0.000 0.435 472 V N -0.025 119.685 119.914 -0.341 0.000 2.261 472 V HA -0.282 3.942 4.120 0.174 0.000 0.246 472 V C 2.663 178.675 176.094 -0.137 0.000 1.047 472 V CA 2.129 64.261 62.300 -0.281 0.000 1.015 472 V CB -0.613 31.033 31.823 -0.293 0.000 0.642 472 V HN 0.599 nan 8.190 nan 0.000 0.446 473 S N 1.292 116.929 115.700 -0.106 0.000 2.368 473 S HA -0.209 4.366 4.470 0.174 0.000 0.225 473 S C 2.081 176.651 174.600 -0.051 0.000 1.030 473 S CA 1.631 59.797 58.200 -0.058 0.000 0.999 473 S CB -0.856 62.321 63.200 -0.039 0.000 0.844 473 S HN 0.728 nan 8.310 nan 0.000 0.459 474 S N 0.986 116.652 115.700 -0.056 0.000 2.481 474 S HA 0.320 4.895 4.470 0.174 0.000 0.231 474 S C 1.783 176.358 174.600 -0.042 0.000 0.996 474 S CA 0.808 58.983 58.200 -0.042 0.000 0.942 474 S CB -0.831 62.347 63.200 -0.037 0.000 0.768 474 S HN 1.542 nan 8.310 nan 0.000 0.520 475 G N 0.160 108.926 108.800 -0.057 0.000 2.175 475 G HA2 -0.209 3.856 3.960 0.174 0.000 0.244 475 G HA3 -0.209 3.856 3.960 0.174 0.000 0.244 475 G C -0.124 174.752 174.900 -0.039 0.000 0.982 475 G CA 0.261 45.334 45.100 -0.046 0.000 0.641 475 G HN 0.764 nan 8.290 nan 0.000 0.527 476 K N 0.938 121.312 120.400 -0.043 0.000 2.471 476 K HA 0.564 4.989 4.320 0.174 0.000 0.252 476 K C -1.549 175.034 176.600 -0.027 0.000 0.938 476 K CA -1.275 54.995 56.287 -0.028 0.000 0.796 476 K CB 1.578 34.064 32.500 -0.023 0.000 1.161 476 K HN 0.009 nan 8.250 nan 0.000 0.425 477 D N 2.859 123.257 120.400 -0.004 0.000 2.441 477 D HA 0.093 4.838 4.640 0.174 0.000 0.221 477 D C 0.262 176.567 176.300 0.008 0.000 1.156 477 D CA -0.134 53.880 54.000 0.025 0.000 0.896 477 D CB 0.705 41.560 40.800 0.092 0.000 1.028 477 D HN 0.617 nan 8.370 nan 0.000 0.509 478 T N -0.117 114.426 114.554 -0.019 0.000 3.148 478 T HA -0.006 4.448 4.350 0.174 0.000 0.253 478 T C 0.980 175.617 174.700 -0.106 0.000 1.134 478 T CA 0.110 62.181 62.100 -0.048 0.000 1.051 478 T CB 0.286 69.128 68.868 -0.044 0.000 0.959 478 T HN 0.125 nan 8.240 nan 0.000 0.525 479 D N 0.988 121.315 120.400 -0.121 0.000 2.146 479 D HA 0.145 4.890 4.640 0.174 0.000 0.209 479 D C 0.772 176.701 176.300 -0.620 0.000 0.973 479 D CA 0.867 54.658 54.000 -0.348 0.000 0.860 479 D CB -0.085 40.602 40.800 -0.187 0.000 1.015 479 D HN 0.467 nan 8.370 nan 0.000 0.465 480 F N 0.120 120.084 119.950 0.023 0.000 2.746 480 F HA 0.235 4.872 4.527 0.184 0.000 0.320 480 F C 0.211 176.015 175.800 0.006 0.000 1.097 480 F CA -0.294 57.710 58.000 0.008 0.000 1.195 480 F CB 0.421 39.412 39.000 -0.014 0.000 1.056 480 F HN -0.246 nan 8.300 nan 0.000 0.562 481 E N 1.475 121.734 120.200 0.099 0.000 2.360 481 E HA -0.291 4.163 4.350 0.174 0.000 0.238 481 E C 0.542 177.190 176.600 0.080 0.000 1.186 481 E CA 0.190 56.630 56.400 0.067 0.000 0.719 481 E CB -0.784 28.936 29.700 0.032 0.000 1.236 481 E HN 0.476 nan 8.360 nan 0.000 0.386 482 R N 1.296 121.862 120.500 0.111 0.000 2.458 482 R HA 0.047 4.492 4.340 0.174 0.000 0.303 482 R C -1.504 174.833 176.300 0.061 0.000 1.013 482 R CA -0.829 55.323 56.100 0.087 0.000 1.026 482 R CB 0.624 30.996 30.300 0.120 0.000 0.948 482 R HN -0.125 nan 8.270 nan 0.000 0.417 483 P HA -0.054 nan 4.420 nan 0.000 0.236 483 P C -0.675 176.637 177.300 0.021 0.000 1.177 483 P CA 0.757 63.871 63.100 0.023 0.000 0.773 483 P CB 0.150 31.858 31.700 0.014 0.000 0.878 484 N N 0.663 119.381 118.700 0.031 0.000 2.410 484 N HA 0.274 5.119 4.740 0.174 0.000 0.287 484 N C -1.567 173.973 175.510 0.050 0.000 1.044 484 N CA -0.460 52.607 53.050 0.028 0.000 0.881 484 N CB 1.366 39.866 38.487 0.022 0.000 1.405 484 N HN -0.207 nan 8.380 nan 0.000 0.490 485 L N 5.738 126.982 121.223 0.036 0.000 2.462 485 L HA 0.436 4.880 4.340 0.174 0.000 0.255 485 L C -1.505 175.382 176.870 0.029 0.000 1.076 485 L CA -0.986 53.884 54.840 0.049 0.000 0.920 485 L CB 1.811 43.849 42.059 -0.034 0.000 1.214 485 L HN 0.437 nan 8.230 nan 0.000 0.472 486 P HA 0.070 nan 4.420 nan 0.000 0.230 486 P C 0.191 177.518 177.300 0.046 0.000 1.168 486 P CA 0.479 63.603 63.100 0.040 0.000 0.793 486 P CB 0.672 32.394 31.700 0.038 0.000 0.851 487 R N -0.779 119.770 120.500 0.080 0.000 2.626 487 R HA 0.635 5.079 4.340 0.174 0.000 0.274 487 R C -1.002 175.371 176.300 0.123 0.000 1.031 487 R CA -0.727 55.424 56.100 0.086 0.000 0.898 487 R CB 2.417 32.774 30.300 0.095 0.000 1.222 487 R HN -0.080 nan 8.270 nan 0.000 0.455 488 A N 3.091 125.966 122.820 0.092 0.000 2.371 488 A HA 0.400 4.825 4.320 0.174 0.000 0.257 488 A C -0.156 177.541 177.584 0.188 0.000 1.089 488 A CA -0.313 51.791 52.037 0.112 0.000 0.794 488 A CB 0.221 19.258 19.000 0.061 0.000 1.029 488 A HN 0.602 nan 8.150 nan 0.000 0.488 489 L N 2.894 124.276 121.223 0.265 0.000 2.352 489 L HA 0.305 4.749 4.340 0.174 0.000 0.272 489 L C 0.779 177.825 176.870 0.293 0.000 1.109 489 L CA 0.043 55.054 54.840 0.284 0.000 0.952 489 L CB -0.511 41.746 42.059 0.331 0.000 1.314 489 L HN 0.967 nan 8.230 nan 0.000 0.427 490 N N 0.501 119.314 118.700 0.188 0.000 2.286 490 N HA 0.088 4.933 4.740 0.174 0.000 0.245 490 N C -0.343 175.191 175.510 0.040 0.000 1.363 490 N CA -0.459 52.684 53.050 0.155 0.000 0.822 490 N CB 0.905 39.472 38.487 0.132 0.000 1.345 490 N HN 0.458 nan 8.380 nan 0.000 0.494 491 E N 1.063 121.250 120.200 -0.021 0.000 2.187 491 E HA 0.441 4.896 4.350 0.174 0.000 0.268 491 E C 0.741 177.265 176.600 -0.126 0.000 0.896 491 E CA -0.049 56.324 56.400 -0.045 0.000 0.766 491 E CB 1.598 31.301 29.700 0.006 0.000 1.142 491 E HN 0.326 nan 8.360 nan 0.000 0.408 492 G N 4.584 113.315 108.800 -0.116 0.000 2.596 492 G HA2 -0.323 3.741 3.960 0.174 0.000 0.295 492 G HA3 -0.323 3.741 3.960 0.174 0.000 0.295 492 G C 0.072 174.798 174.900 -0.289 0.000 1.240 492 G CA 0.099 45.126 45.100 -0.121 0.000 0.985 492 G HN 0.656 nan 8.290 nan 0.000 0.555 493 N N -0.318 118.225 118.700 -0.262 0.000 2.413 493 N HA 0.584 5.429 4.740 0.174 0.000 0.266 493 N C -0.616 174.509 175.510 -0.642 0.000 1.238 493 N CA 0.085 52.882 53.050 -0.422 0.000 0.972 493 N CB 0.457 38.739 38.487 -0.342 0.000 1.210 493 N HN 0.427 nan 8.380 nan 0.000 0.547 494 Y N -0.381 119.735 120.300 -0.307 0.000 2.528 494 Y HA 0.453 5.106 4.550 0.172 0.000 0.335 494 Y C -0.568 174.987 175.900 -0.576 0.000 1.093 494 Y CA -0.476 57.466 58.100 -0.263 0.000 1.134 494 Y CB 1.079 39.438 38.460 -0.168 0.000 1.253 494 Y HN 0.343 nan 8.280 nan 0.000 0.478 495 Y N -0.080 120.095 120.300 -0.207 0.000 2.534 495 Y HA 0.741 5.395 4.550 0.174 0.000 0.345 495 Y C -0.521 175.092 175.900 -0.479 0.000 1.031 495 Y CA -1.399 56.466 58.100 -0.390 0.000 1.022 495 Y CB 2.060 40.092 38.460 -0.712 0.000 1.292 495 Y HN 0.639 nan 8.280 nan 0.000 0.459 496 A N 3.132 125.889 122.820 -0.105 0.000 2.386 496 A HA 0.913 5.338 4.320 0.174 0.000 0.311 496 A C -1.389 176.243 177.584 0.080 0.000 1.068 496 A CA -0.665 51.357 52.037 -0.025 0.000 0.743 496 A CB 0.846 19.861 19.000 0.026 0.000 1.258 496 A HN 0.684 nan 8.150 nan 0.000 0.429 497 I N 1.333 121.980 120.570 0.128 0.000 2.499 497 I HA 0.303 4.578 4.170 0.174 0.000 0.288 497 I C -0.038 176.082 176.117 0.005 0.000 1.048 497 I CA -0.323 61.032 61.300 0.092 0.000 1.062 497 I CB 2.076 40.111 38.000 0.058 0.000 1.238 497 I HN 0.819 nan 8.210 nan 0.000 0.426 498 E N 6.343 126.471 120.200 -0.119 0.000 2.289 498 E HA 0.496 4.951 4.350 0.174 0.000 0.278 498 E C -1.142 175.280 176.600 -0.297 0.000 1.032 498 E CA -0.517 55.583 56.400 -0.500 0.000 0.854 498 E CB 1.396 30.760 29.700 -0.560 0.000 1.046 498 E HN 0.487 nan 8.360 nan 0.000 0.409 499 V N 0.898 120.639 119.914 -0.288 0.000 2.962 499 V HA 0.839 5.064 4.120 0.174 0.000 0.313 499 V C -0.489 175.518 176.094 -0.145 0.000 1.099 499 V CA -0.568 61.633 62.300 -0.164 0.000 0.971 499 V CB 1.923 33.688 31.823 -0.096 0.000 1.028 499 V HN 0.673 nan 8.190 nan 0.000 0.430 500 T N 2.797 117.293 114.554 -0.096 0.000 2.886 500 T HA 0.618 5.072 4.350 0.174 0.000 0.330 500 T C -3.196 171.494 174.700 -0.018 0.000 1.488 500 T CA -0.937 61.118 62.100 -0.075 0.000 1.054 500 T CB 2.421 71.212 68.868 -0.129 0.000 1.348 500 T HN 0.745 nan 8.240 nan 0.000 0.489 501 P HA 0.492 nan 4.420 nan 0.000 0.271 501 P C -0.712 176.701 177.300 0.188 0.000 1.218 501 P CA 0.067 63.253 63.100 0.143 0.000 0.780 501 P CB 0.625 32.480 31.700 0.258 0.000 0.901 502 G N 0.724 109.648 108.800 0.207 0.000 2.667 502 G HA2 0.464 4.528 3.960 0.174 0.000 0.298 502 G HA3 0.464 4.528 3.960 0.174 0.000 0.298 502 G C -1.114 173.911 174.900 0.209 0.000 1.377 502 G CA -0.626 44.602 45.100 0.213 0.000 0.964 502 G HN 0.308 nan 8.290 nan 0.000 0.493 503 V N 1.071 121.098 119.914 0.189 0.000 2.599 503 V HA 0.154 4.378 4.120 0.174 0.000 0.300 503 V C 0.969 177.165 176.094 0.169 0.000 1.034 503 V CA 0.708 63.079 62.300 0.118 0.000 1.115 503 V CB 0.985 32.843 31.823 0.058 0.000 0.934 503 V HN 1.004 nan 8.190 nan 0.000 0.485 504 H N 2.542 121.629 119.070 0.029 0.000 2.824 504 H HA 0.307 5.007 4.556 0.240 0.000 0.238 504 H C 0.184 175.545 175.328 0.055 0.000 0.931 504 H CA 0.647 56.727 56.048 0.052 0.000 1.090 504 H CB 0.578 30.417 29.762 0.128 0.000 1.433 504 H HN 0.804 nan 8.280 nan 0.000 0.437 505 H N -0.433 118.528 119.070 -0.180 0.000 2.974 505 H HA 0.450 5.105 4.556 0.165 0.000 0.366 505 H C -1.266 173.920 175.328 -0.236 0.000 1.155 505 H CA -0.246 55.639 56.048 -0.272 0.000 1.186 505 H CB 1.450 31.066 29.762 -0.245 0.000 1.799 505 H HN 0.196 nan 8.280 nan 0.000 0.541 506 T N 3.423 117.609 114.554 -0.612 0.000 2.801 506 T HA 0.203 4.658 4.350 0.174 0.000 0.306 506 T C 0.833 175.449 174.700 -0.139 0.000 1.020 506 T CA -0.877 60.955 62.100 -0.447 0.000 0.948 506 T CB 0.757 69.058 68.868 -0.944 0.000 0.962 506 T HN 0.504 nan 8.240 nan 0.000 0.465 507 M N 2.486 122.167 119.600 0.136 0.000 2.460 507 M HA 0.216 4.800 4.480 0.174 0.000 0.263 507 M C 1.514 177.923 176.300 0.181 0.000 1.071 507 M CA 0.462 55.908 55.300 0.243 0.000 1.096 507 M CB -0.393 32.361 32.600 0.256 0.000 1.408 507 M HN 0.834 nan 8.290 nan 0.000 0.463 508 G N -1.085 107.816 108.800 0.169 0.000 2.502 508 G HA2 0.625 4.690 3.960 0.174 0.000 0.305 508 G HA3 0.625 4.690 3.960 0.174 0.000 0.305 508 G C 0.030 175.009 174.900 0.131 0.000 1.190 508 G CA -0.106 45.085 45.100 0.152 0.000 0.933 508 G HN 0.472 nan 8.290 nan 0.000 0.503 509 G N -1.978 106.870 108.800 0.080 0.000 2.392 509 G HA2 0.449 4.514 3.960 0.174 0.000 0.260 509 G HA3 0.449 4.514 3.960 0.174 0.000 0.260 509 G C -0.886 174.019 174.900 0.008 0.000 1.226 509 G CA 0.017 45.149 45.100 0.054 0.000 0.913 509 G HN 1.109 nan 8.290 nan 0.000 0.483 510 V N 1.354 121.263 119.914 -0.008 0.000 2.740 510 V HA 0.362 4.587 4.120 0.174 0.000 0.303 510 V C 1.043 177.114 176.094 -0.038 0.000 1.054 510 V CA 0.081 62.366 62.300 -0.025 0.000 1.106 510 V CB 1.341 33.147 31.823 -0.028 0.000 0.957 510 V HN 0.695 nan 8.190 nan 0.000 0.486 511 M N 5.919 125.497 119.600 -0.037 0.000 2.143 511 M HA 0.483 5.067 4.480 0.174 0.000 0.348 511 M C -0.598 175.674 176.300 -0.047 0.000 1.375 511 M CA -0.096 55.180 55.300 -0.040 0.000 1.124 511 M CB 0.110 32.692 32.600 -0.030 0.000 1.669 511 M HN 0.760 nan 8.290 nan 0.000 0.469 512 I N 1.458 121.994 120.570 -0.057 0.000 2.846 512 I HA 0.667 4.942 4.170 0.174 0.000 0.307 512 I C -0.775 175.332 176.117 -0.017 0.000 1.053 512 I CA -1.069 60.207 61.300 -0.041 0.000 1.050 512 I CB 1.864 39.842 38.000 -0.037 0.000 1.239 512 I HN 0.530 nan 8.210 nan 0.000 0.439 513 D N 0.965 121.376 120.400 0.018 0.000 2.539 513 D HA 0.222 4.967 4.640 0.174 0.000 0.280 513 D C 1.141 177.499 176.300 0.096 0.000 1.208 513 D CA 0.036 54.061 54.000 0.042 0.000 1.088 513 D CB 0.062 40.884 40.800 0.037 0.000 1.149 513 D HN 0.745 nan 8.370 nan 0.000 0.596 514 T N -3.247 111.370 114.554 0.104 0.000 3.007 514 T HA -0.047 4.408 4.350 0.174 0.000 0.270 514 T C 1.125 175.906 174.700 0.135 0.000 1.107 514 T CA 0.616 62.798 62.100 0.136 0.000 1.118 514 T CB -0.267 68.654 68.868 0.088 0.000 0.889 514 T HN 0.330 nan 8.240 nan 0.000 0.506 515 K N 0.962 121.443 120.400 0.134 0.000 2.387 515 K HA 0.565 4.989 4.320 0.174 0.000 0.198 515 K C 0.998 177.733 176.600 0.225 0.000 1.022 515 K CA 0.329 56.706 56.287 0.149 0.000 1.128 515 K CB 0.303 32.892 32.500 0.149 0.000 0.853 515 K HN 0.386 nan 8.250 nan 0.000 0.523 516 A N 1.682 124.647 122.820 0.241 0.000 2.969 516 A HA -0.201 4.223 4.320 0.174 0.000 0.252 516 A C -0.374 177.369 177.584 0.265 0.000 1.377 516 A CA 0.822 53.020 52.037 0.268 0.000 0.859 516 A CB -2.010 17.170 19.000 0.301 0.000 1.077 516 A HN 0.492 nan 8.150 nan 0.000 0.671 517 E N -0.156 120.119 120.200 0.124 0.000 2.259 517 E HA 0.448 4.903 4.350 0.174 0.000 0.281 517 E C 0.130 176.666 176.600 -0.107 0.000 1.027 517 E CA -0.608 55.720 56.400 -0.120 0.000 0.838 517 E CB 1.594 31.206 29.700 -0.148 0.000 1.066 517 E HN 0.300 nan 8.360 nan 0.000 0.401 518 V N 4.508 124.315 119.914 -0.178 0.000 2.614 518 V HA 0.114 4.339 4.120 0.174 0.000 0.291 518 V C 0.273 176.303 176.094 -0.107 0.000 1.049 518 V CA 0.370 62.601 62.300 -0.114 0.000 1.038 518 V CB 0.670 32.422 31.823 -0.117 0.000 0.980 518 V HN 0.672 nan 8.190 nan 0.000 0.481 519 M N 3.887 123.445 119.600 -0.070 0.000 2.724 519 M HA 0.450 5.034 4.480 0.174 0.000 0.310 519 M C 0.022 176.293 176.300 -0.049 0.000 1.217 519 M CA -0.766 54.499 55.300 -0.057 0.000 0.894 519 M CB 2.026 34.603 32.600 -0.038 0.000 1.719 519 M HN 0.845 nan 8.290 nan 0.000 0.479 520 N N 0.719 119.394 118.700 -0.042 0.000 2.431 520 N HA 0.392 5.237 4.740 0.174 0.000 0.289 520 N C 0.476 175.969 175.510 -0.028 0.000 1.277 520 N CA -0.172 52.856 53.050 -0.036 0.000 0.972 520 N CB -0.013 38.454 38.487 -0.033 0.000 1.143 520 N HN 0.672 nan 8.380 nan 0.000 0.578 521 A N -0.927 121.877 122.820 -0.026 0.000 2.067 521 A HA -0.096 4.328 4.320 0.174 0.000 0.219 521 A C 1.508 179.082 177.584 -0.017 0.000 1.158 521 A CA 0.920 52.944 52.037 -0.021 0.000 0.661 521 A CB -0.577 18.410 19.000 -0.023 0.000 0.801 521 A HN 0.661 nan 8.150 nan 0.000 0.452 522 K N -1.105 119.285 120.400 -0.016 0.000 2.459 522 K HA 0.198 4.623 4.320 0.174 0.000 0.193 522 K C 0.733 177.327 176.600 -0.011 0.000 1.030 522 K CA 0.821 57.100 56.287 -0.012 0.000 1.026 522 K CB -0.313 32.180 32.500 -0.012 0.000 0.809 522 K HN 0.487 nan 8.250 nan 0.000 0.504 523 K N 1.392 121.784 120.400 -0.015 0.000 3.263 523 K HA -0.187 4.237 4.320 0.174 0.000 0.277 523 K C -0.291 176.300 176.600 -0.014 0.000 1.207 523 K CA 1.333 57.612 56.287 -0.013 0.000 0.818 523 K CB -3.013 29.484 32.500 -0.006 0.000 1.313 523 K HN 0.527 nan 8.250 nan 0.000 0.512 524 Q N -0.193 119.596 119.800 -0.019 0.000 2.257 524 Q HA 0.595 5.039 4.340 0.174 0.000 0.255 524 Q C 0.289 176.269 176.000 -0.033 0.000 0.920 524 Q CA -0.885 54.906 55.803 -0.020 0.000 0.927 524 Q CB 2.172 30.899 28.738 -0.017 0.000 1.229 524 Q HN 0.331 nan 8.270 nan 0.000 0.433 525 V N 3.734 123.627 119.914 -0.035 0.000 2.655 525 V HA -0.012 4.212 4.120 0.174 0.000 0.300 525 V C 0.169 176.215 176.094 -0.080 0.000 1.044 525 V CA 0.105 62.366 62.300 -0.064 0.000 1.095 525 V CB 0.294 32.084 31.823 -0.056 0.000 0.952 525 V HN 0.625 nan 8.190 nan 0.000 0.485 526 I N 7.360 127.856 120.570 -0.123 0.000 2.301 526 I HA 0.504 4.778 4.170 0.174 0.000 0.292 526 I C -2.290 173.723 176.117 -0.173 0.000 1.046 526 I CA -2.138 59.092 61.300 -0.117 0.000 1.282 526 I CB 1.332 39.271 38.000 -0.102 0.000 1.409 526 I HN 0.401 nan 8.210 nan 0.000 0.484 527 P HA 0.249 nan 4.420 nan 0.000 0.271 527 P C 0.767 177.936 177.300 -0.219 0.000 1.220 527 P CA 0.632 63.664 63.100 -0.114 0.000 0.768 527 P CB 0.983 32.738 31.700 0.090 0.000 0.848 528 G N 2.252 110.667 108.800 -0.642 0.000 2.195 528 G HA2 -0.223 3.842 3.960 0.174 0.000 0.246 528 G HA3 -0.223 3.842 3.960 0.174 0.000 0.246 528 G C -0.244 174.405 174.900 -0.418 0.000 0.984 528 G CA -0.280 44.477 45.100 -0.572 0.000 0.633 528 G HN 0.562 nan 8.290 nan 0.000 0.525 529 L N 1.067 121.977 121.223 -0.523 0.000 2.265 529 L HA 0.708 5.152 4.340 0.174 0.000 0.289 529 L C -0.209 176.294 176.870 -0.612 0.000 1.033 529 L CA -1.015 53.607 54.840 -0.364 0.000 0.814 529 L CB 0.671 42.596 42.059 -0.224 0.000 1.203 529 L HN 0.186 nan 8.230 nan 0.000 0.423 530 Y N 2.099 122.356 120.300 -0.072 0.000 2.587 530 Y HA 0.738 5.392 4.550 0.173 0.000 0.337 530 Y C 0.625 176.512 175.900 -0.021 0.000 1.065 530 Y CA -0.820 57.254 58.100 -0.045 0.000 1.126 530 Y CB 2.197 40.638 38.460 -0.033 0.000 1.279 530 Y HN 0.483 nan 8.280 nan 0.000 0.489 531 G N 0.080 108.974 108.800 0.157 0.000 2.732 531 G HA2 0.690 4.755 3.960 0.174 0.000 0.295 531 G HA3 0.690 4.755 3.960 0.174 0.000 0.295 531 G C -1.905 173.045 174.900 0.084 0.000 1.456 531 G CA -0.706 44.440 45.100 0.077 0.000 1.050 531 G HN 0.782 nan 8.290 nan 0.000 0.525 532 A N 1.188 124.053 122.820 0.077 0.000 2.455 532 A HA 1.066 5.491 4.320 0.174 0.000 0.300 532 A C 0.500 178.129 177.584 0.075 0.000 1.040 532 A CA 0.388 52.484 52.037 0.098 0.000 0.697 532 A CB 1.426 20.519 19.000 0.155 0.000 1.265 532 A HN 2.687 nan 8.150 nan 0.000 0.407 533 G N 0.854 109.693 108.800 0.065 0.000 2.568 533 G HA2 -0.154 3.910 3.960 0.174 0.000 0.222 533 G HA3 -0.154 3.910 3.960 0.174 0.000 0.222 533 G C 0.714 175.646 174.900 0.053 0.000 1.321 533 G CA 0.641 45.796 45.100 0.091 0.000 0.893 533 G HN 1.375 nan 8.290 nan 0.000 0.569 534 E N -0.727 119.517 120.200 0.073 0.000 2.331 534 E HA -0.023 4.431 4.350 0.174 0.000 0.199 534 E C 2.411 178.990 176.600 -0.034 0.000 1.008 534 E CA 1.557 57.958 56.400 0.001 0.000 0.843 534 E CB -0.104 29.526 29.700 -0.117 0.000 0.761 534 E HN 0.721 nan 8.360 nan 0.000 0.507 535 V N 1.044 120.956 119.914 -0.003 0.000 2.759 535 V HA -0.107 4.118 4.120 0.174 0.000 0.256 535 V C 1.121 177.216 176.094 0.002 0.000 1.080 535 V CA 1.595 63.902 62.300 0.011 0.000 1.101 535 V CB -0.397 31.438 31.823 0.019 0.000 0.698 535 V HN 0.479 nan 8.190 nan 0.000 0.477 536 T N -1.065 113.473 114.554 -0.028 0.000 2.913 536 T HA 0.603 5.058 4.350 0.174 0.000 0.287 536 T C 0.148 174.819 174.700 -0.048 0.000 1.008 536 T CA 0.022 62.082 62.100 -0.066 0.000 1.067 536 T CB 1.460 70.226 68.868 -0.170 0.000 0.996 536 T HN 0.431 nan 8.240 nan 0.000 0.513 537 G N -1.239 107.534 108.800 -0.045 0.000 2.432 537 G HA2 0.595 4.660 3.960 0.174 0.000 0.331 537 G HA3 0.595 4.660 3.960 0.174 0.000 0.331 537 G C 0.732 175.589 174.900 -0.072 0.000 1.170 537 G CA -0.466 44.623 45.100 -0.018 0.000 0.943 537 G HN 1.772 nan 8.290 nan 0.000 0.483 538 G N -0.882 107.885 108.800 -0.055 0.000 2.238 538 G HA2 -0.251 3.814 3.960 0.174 0.000 0.217 538 G HA3 -0.251 3.814 3.960 0.174 0.000 0.217 538 G C 1.213 176.022 174.900 -0.152 0.000 0.996 538 G CA 0.688 45.741 45.100 -0.079 0.000 0.632 538 G HN 1.125 nan 8.290 nan 0.000 0.503 539 V N 0.238 119.984 119.914 -0.279 0.000 2.323 539 V HA 0.012 4.236 4.120 0.174 0.000 0.244 539 V C 1.974 177.799 176.094 -0.448 0.000 1.041 539 V CA 2.525 64.553 62.300 -0.453 0.000 1.025 539 V CB -0.588 30.775 31.823 -0.766 0.000 0.656 539 V HN 0.591 nan 8.190 nan 0.000 0.451 540 H N -0.551 118.494 119.070 -0.042 0.000 2.586 540 H HA 0.459 5.124 4.556 0.182 0.000 0.273 540 H C 1.522 176.798 175.328 -0.086 0.000 0.997 540 H CA 0.247 56.262 56.048 -0.054 0.000 1.177 540 H CB 0.295 30.040 29.762 -0.028 0.000 1.471 540 H HN 0.522 nan 8.280 nan 0.000 0.538 541 G N 1.326 110.114 108.800 -0.020 0.000 2.582 541 G HA2 -0.430 3.635 3.960 0.174 0.000 0.288 541 G HA3 -0.430 3.635 3.960 0.174 0.000 0.288 541 G C 1.278 176.021 174.900 -0.261 0.000 1.247 541 G CA 0.373 45.400 45.100 -0.122 0.000 0.972 541 G HN 0.491 nan 8.290 nan 0.000 0.557 542 A N -0.088 122.408 122.820 -0.540 0.000 2.206 542 A HA 0.447 4.872 4.320 0.174 0.000 0.211 542 A C 0.997 178.383 177.584 -0.330 0.000 1.158 542 A CA 1.959 53.455 52.037 -0.901 0.000 0.761 542 A CB -0.307 18.188 19.000 -0.843 0.000 0.801 542 A HN 1.870 nan 8.150 nan 0.000 0.473 543 N N -1.244 117.352 118.700 -0.174 0.000 2.718 543 N HA 0.200 5.045 4.740 0.174 0.000 0.260 543 N C -1.053 174.410 175.510 -0.077 0.000 1.089 543 N CA -0.424 52.570 53.050 -0.093 0.000 1.021 543 N CB 0.926 39.357 38.487 -0.093 0.000 1.618 543 N HN 0.247 nan 8.380 nan 0.000 0.554 544 R N 3.518 123.955 120.500 -0.105 0.000 2.459 544 R HA 0.517 4.962 4.340 0.174 0.000 0.281 544 R C -0.505 175.684 176.300 -0.184 0.000 1.050 544 R CA -0.511 55.463 56.100 -0.210 0.000 1.055 544 R CB 0.629 30.603 30.300 -0.543 0.000 1.045 544 R HN 0.548 nan 8.270 nan 0.000 0.495 545 L N 2.762 123.894 121.223 -0.152 0.000 2.350 545 L HA 0.330 4.774 4.340 0.174 0.000 0.275 545 L C 1.049 177.849 176.870 -0.116 0.000 1.099 545 L CA -0.689 54.089 54.840 -0.105 0.000 0.808 545 L CB 1.226 43.253 42.059 -0.053 0.000 1.149 545 L HN 0.822 nan 8.230 nan 0.000 0.442 546 G N 0.732 109.481 108.800 -0.085 0.000 2.321 546 G HA2 0.320 4.385 3.960 0.174 0.000 0.237 546 G HA3 0.320 4.385 3.960 0.174 0.000 0.237 546 G C 0.971 175.857 174.900 -0.022 0.000 1.282 546 G CA 0.495 45.564 45.100 -0.052 0.000 0.886 546 G HN 1.070 nan 8.290 nan 0.000 0.528 547 G N 2.131 110.929 108.800 -0.002 0.000 2.234 547 G HA2 -0.307 3.757 3.960 0.174 0.000 0.235 547 G HA3 -0.307 3.757 3.960 0.174 0.000 0.235 547 G C 1.227 176.149 174.900 0.036 0.000 0.997 547 G CA 0.641 45.763 45.100 0.036 0.000 0.623 547 G HN 0.682 nan 8.290 nan 0.000 0.514 548 N N 0.782 119.469 118.700 -0.021 0.000 2.446 548 N HA 0.337 5.182 4.740 0.174 0.000 0.179 548 N C 2.331 177.865 175.510 0.040 0.000 1.054 548 N CA 1.540 54.607 53.050 0.029 0.000 0.905 548 N CB -0.238 38.255 38.487 0.010 0.000 0.973 548 N HN 0.714 nan 8.380 nan 0.000 0.448 549 A N 0.534 123.304 122.820 -0.083 0.000 1.898 549 A HA 0.035 4.460 4.320 0.174 0.000 0.214 549 A C 1.930 179.592 177.584 0.131 0.000 1.183 549 A CA 0.598 52.647 52.037 0.020 0.000 0.622 549 A CB -0.211 18.760 19.000 -0.049 0.000 0.824 549 A HN 0.109 nan 8.150 nan 0.000 0.444 550 I N -0.154 120.481 120.570 0.109 0.000 2.394 550 I HA -0.131 4.143 4.170 0.174 0.000 0.251 550 I C 2.637 178.844 176.117 0.150 0.000 1.136 550 I CA 1.611 62.989 61.300 0.130 0.000 1.425 550 I CB -1.216 36.852 38.000 0.114 0.000 1.079 550 I HN 0.380 nan 8.210 nan 0.000 0.425 551 S N 1.001 116.789 115.700 0.147 0.000 2.356 551 S HA -0.246 4.328 4.470 0.174 0.000 0.223 551 S C 1.891 176.611 174.600 0.200 0.000 1.032 551 S CA 2.054 60.345 58.200 0.153 0.000 1.005 551 S CB -0.253 63.033 63.200 0.143 0.000 0.867 551 S HN 0.517 nan 8.310 nan 0.000 0.449 552 D N 1.626 122.189 120.400 0.271 0.000 2.123 552 D HA -0.141 4.603 4.640 0.174 0.000 0.196 552 D C 1.965 178.486 176.300 0.368 0.000 0.992 552 D CA 1.819 56.055 54.000 0.392 0.000 0.833 552 D CB -0.597 40.455 40.800 0.419 0.000 0.954 552 D HN 0.695 nan 8.370 nan 0.000 0.455 553 I N -2.054 118.676 120.570 0.268 0.000 2.353 553 I HA -0.150 4.125 4.170 0.174 0.000 0.248 553 I C 1.902 178.160 176.117 0.235 0.000 1.119 553 I CA 0.604 62.047 61.300 0.239 0.000 1.417 553 I CB -0.412 37.706 38.000 0.196 0.000 1.078 553 I HN -0.095 nan 8.210 nan 0.000 0.421 554 I N 1.911 122.615 120.570 0.223 0.000 2.233 554 I HA -0.159 4.116 4.170 0.174 0.000 0.243 554 I C 2.666 178.885 176.117 0.169 0.000 1.093 554 I CA 1.536 62.988 61.300 0.254 0.000 1.380 554 I CB -1.726 36.429 38.000 0.259 0.000 1.067 554 I HN 0.276 nan 8.210 nan 0.000 0.413 555 T N 1.134 115.745 114.554 0.094 0.000 2.701 555 T HA -0.125 4.329 4.350 0.174 0.000 0.263 555 T C 1.776 176.361 174.700 -0.191 0.000 1.040 555 T CA 1.552 63.595 62.100 -0.095 0.000 1.147 555 T CB -0.355 68.374 68.868 -0.231 0.000 0.865 555 T HN 0.109 nan 8.240 nan 0.000 0.426 556 F N 1.008 120.965 119.950 0.011 0.000 2.456 556 F HA 0.219 4.850 4.527 0.174 0.000 0.298 556 F C 2.513 178.319 175.800 0.010 0.000 1.104 556 F CA 0.361 58.355 58.000 -0.009 0.000 1.435 556 F CB -0.635 38.364 39.000 -0.003 0.000 1.078 556 F HN 0.207 nan 8.300 nan 0.000 0.546 557 G N -0.081 108.834 108.800 0.192 0.000 2.404 557 G HA2 -0.235 3.829 3.960 0.174 0.000 0.215 557 G HA3 -0.235 3.829 3.960 0.174 0.000 0.215 557 G C 1.770 176.705 174.900 0.058 0.000 1.174 557 G CA 0.559 45.747 45.100 0.147 0.000 0.780 557 G HN 0.210 nan 8.290 nan 0.000 0.537 558 R N -0.108 120.378 120.500 -0.025 0.000 2.080 558 R HA -0.024 4.421 4.340 0.174 0.000 0.236 558 R C 2.470 178.646 176.300 -0.207 0.000 1.137 558 R CA 1.439 57.394 56.100 -0.243 0.000 0.943 558 R CB -0.440 29.503 30.300 -0.596 0.000 0.846 558 R HN 0.349 nan 8.270 nan 0.000 0.431 559 L N 0.611 121.735 121.223 -0.166 0.000 2.046 559 L HA -0.101 4.343 4.340 0.174 0.000 0.208 559 L C 2.126 178.933 176.870 -0.104 0.000 1.077 559 L CA 2.391 57.157 54.840 -0.124 0.000 0.747 559 L CB -1.329 40.650 42.059 -0.133 0.000 0.896 559 L HN 0.321 nan 8.230 nan 0.000 0.432 560 A N 0.224 123.005 122.820 -0.065 0.000 1.933 560 A HA -0.087 4.338 4.320 0.174 0.000 0.218 560 A C 2.402 179.798 177.584 -0.313 0.000 1.175 560 A CA 1.531 53.473 52.037 -0.158 0.000 0.628 560 A CB -1.332 17.656 19.000 -0.020 0.000 0.814 560 A HN 0.544 nan 8.150 nan 0.000 0.444 561 G N -0.486 108.217 108.800 -0.161 0.000 2.421 561 G HA2 -0.230 3.834 3.960 0.174 0.000 0.216 561 G HA3 -0.230 3.834 3.960 0.174 0.000 0.216 561 G C 1.466 176.281 174.900 -0.141 0.000 1.171 561 G CA 0.981 46.008 45.100 -0.123 0.000 0.775 561 G HN 0.638 nan 8.290 nan 0.000 0.543 562 E N 0.122 120.240 120.200 -0.137 0.000 2.072 562 E HA -0.097 4.357 4.350 0.174 0.000 0.191 562 E C 2.530 179.064 176.600 -0.110 0.000 0.985 562 E CA 0.836 57.172 56.400 -0.107 0.000 0.801 562 E CB -0.026 29.606 29.700 -0.113 0.000 0.750 562 E HN 0.344 nan 8.360 nan 0.000 0.452 563 E N 0.421 120.517 120.200 -0.173 0.000 2.106 563 E HA -0.120 4.335 4.350 0.174 0.000 0.192 563 E C 1.985 178.454 176.600 -0.219 0.000 0.984 563 E CA 0.835 57.146 56.400 -0.147 0.000 0.806 563 E CB -0.126 29.496 29.700 -0.131 0.000 0.750 563 E HN 0.194 nan 8.360 nan 0.000 0.458 564 A N 1.289 123.780 122.820 -0.548 0.000 1.969 564 A HA -0.004 4.421 4.320 0.174 0.000 0.218 564 A C 2.362 179.947 177.584 0.002 0.000 1.169 564 A CA 1.656 53.459 52.037 -0.391 0.000 0.635 564 A CB -0.338 18.355 19.000 -0.511 0.000 0.810 564 A HN 0.247 nan 8.150 nan 0.000 0.445 565 A N -0.150 122.655 122.820 -0.025 0.000 1.897 565 A HA -0.085 4.339 4.320 0.174 0.000 0.215 565 A C 2.126 179.749 177.584 0.064 0.000 1.181 565 A CA 1.530 53.586 52.037 0.032 0.000 0.620 565 A CB -0.344 18.660 19.000 0.007 0.000 0.821 565 A HN 0.446 nan 8.150 nan 0.000 0.443 566 K N -1.439 118.999 120.400 0.062 0.000 2.026 566 K HA -0.184 4.241 4.320 0.174 0.000 0.208 566 K C 1.981 178.644 176.600 0.105 0.000 1.048 566 K CA 1.786 58.115 56.287 0.071 0.000 0.929 566 K CB -0.505 32.036 32.500 0.069 0.000 0.713 566 K HN 0.620 nan 8.250 nan 0.000 0.439 567 Y N 1.122 121.455 120.300 0.055 0.000 2.097 567 Y HA -0.256 4.399 4.550 0.175 0.000 0.282 567 Y C 0.833 176.780 175.900 0.078 0.000 1.152 567 Y CA 1.470 59.627 58.100 0.096 0.000 1.136 567 Y CB 0.285 38.859 38.460 0.191 0.000 0.975 567 Y HN 0.014 nan 8.280 nan 0.000 0.498 568 S N 0.000 115.838 115.700 0.230 0.000 2.498 568 S HA 0.000 4.575 4.470 0.174 0.000 0.327 568 S CA 0.000 58.269 58.200 0.115 0.000 1.107 568 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 568 S HN 0.000 nan 8.310 nan 0.000 0.517