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 1ksu_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADNLAEFHVQ NQECDSCHTP DGELSNDSLT YENTQCVSCH GTLAEVAETT DATA SEQUENCE KHEHYNAHAS HFPGEVACTS CHSAHEKSMV YCDSCHSFDF NMPYAKKWLR DATA SEQUENCE DEPTIAELAK DKSERQAALA SAPHDTVDVV VVGSGGAGFS AAISATDSGA DATA SEQUENCE KVILIEKEPV IGGNAKLAAG GMNAAWTDQQ KAKKITDSPE LMFEDTMKGG DATA SEQUENCE QNINDPALVK VLSSHSKDSV DWMTAMGADL TDVGMMGGAS VNRAHRPTGG DATA SEQUENCE AGVGAHVVQV LYDNAVKRNI DLRMNTRGIE VLKDDKGTVK GILVKGMYKG DATA SEQUENCE YYWVKADAVI LATGGFAKNN ERVAKLDPSL KGFISTNQPG AVGDGLDVAE DATA SEQUENCE NAGGALKDMQ YIQAHPTLSV KGGVMVTEAV RGNGAILVNR EGKRFVNEIT DATA SEQUENCE TRDKASAAIL AQTGKSAYLI FDDSVRKSLS KIDKYIGLGV APTADSLVKL DATA SEQUENCE GKMEGIDGKA LTETVARYNS LVSSGKDTDF ERPNLPRALN EGNYYAIEVT DATA SEQUENCE PGVHYTMGGV 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 0.000 177.745 177.584 0.268 0.000 1.274 1 A CA 0.000 52.185 52.037 0.247 0.000 0.836 1 A CB 0.000 19.184 19.000 0.308 0.000 0.831 2 D N 0.443 120.929 120.400 0.144 0.000 2.348 2 D HA 0.109 4.833 4.640 0.140 0.000 0.211 2 D C 0.315 176.662 176.300 0.077 0.000 0.998 2 D CA 1.704 55.790 54.000 0.144 0.000 0.873 2 D CB 0.104 40.960 40.800 0.093 0.000 0.925 2 D HN 0.730 nan 8.370 nan 0.000 0.524 3 N N -1.507 117.060 118.700 -0.223 0.000 3.046 3 N HA 0.050 4.874 4.740 0.140 0.000 0.243 3 N C -0.008 174.914 175.510 -0.979 0.000 1.452 3 N CA -0.716 52.010 53.050 -0.540 0.000 0.882 3 N CB 0.979 39.368 38.487 -0.164 0.000 1.425 3 N HN -0.225 nan 8.380 nan 0.000 0.517 4 L N 0.089 120.807 121.223 -0.841 0.000 2.093 4 L HA 0.253 4.677 4.340 0.140 0.000 0.208 4 L C 2.089 178.966 176.870 0.013 0.000 1.085 4 L CA 2.396 56.986 54.840 -0.416 0.000 0.755 4 L CB -1.026 40.992 42.059 -0.069 0.000 0.904 4 L HN 0.858 nan 8.230 nan 0.000 0.435 5 A N -0.858 121.869 122.820 -0.155 0.000 1.873 5 A HA -0.237 4.167 4.320 0.140 0.000 0.215 5 A C 2.305 179.913 177.584 0.040 0.000 1.186 5 A CA 1.555 53.515 52.037 -0.127 0.000 0.616 5 A CB -0.697 17.982 19.000 -0.535 0.000 0.823 5 A HN 0.586 nan 8.150 nan 0.000 0.442 6 E N -1.056 119.145 120.200 0.002 0.000 2.058 6 E HA -0.247 4.187 4.350 0.140 0.000 0.194 6 E C 1.804 178.440 176.600 0.059 0.000 0.997 6 E CA 1.551 57.975 56.400 0.039 0.000 0.801 6 E CB -0.339 29.378 29.700 0.027 0.000 0.746 6 E HN 0.562 nan 8.360 nan 0.000 0.450 7 F N 1.132 121.039 119.950 -0.073 0.000 2.043 7 F HA -0.269 4.343 4.527 0.141 0.000 0.297 7 F C 2.157 177.908 175.800 -0.082 0.000 1.121 7 F CA 2.556 60.522 58.000 -0.057 0.000 1.199 7 F CB -0.508 38.463 39.000 -0.048 0.000 0.968 7 F HN 0.148 nan 8.300 nan 0.000 0.478 8 H N -0.598 118.550 119.070 0.130 0.000 2.387 8 H HA -0.116 4.524 4.556 0.140 0.000 0.299 8 H C 2.298 177.590 175.328 -0.059 0.000 1.090 8 H CA 2.171 58.238 56.048 0.031 0.000 1.332 8 H CB -0.762 29.055 29.762 0.091 0.000 1.386 8 H HN 0.313 nan 8.280 nan 0.000 0.516 9 V N -0.774 119.196 119.914 0.092 0.000 3.241 9 V HA -0.184 4.020 4.120 0.140 0.000 0.269 9 V C 1.531 177.612 176.094 -0.023 0.000 1.151 9 V CA 1.220 63.547 62.300 0.046 0.000 1.158 9 V CB -0.483 31.382 31.823 0.069 0.000 0.764 9 V HN 0.390 nan 8.190 nan 0.000 0.508 10 Q N 1.790 121.530 119.800 -0.101 0.000 2.234 10 Q HA -0.080 4.344 4.340 0.140 0.000 0.206 10 Q C 2.081 178.013 176.000 -0.113 0.000 0.980 10 Q CA 2.037 57.762 55.803 -0.130 0.000 0.869 10 Q CB -0.412 28.183 28.738 -0.239 0.000 0.912 10 Q HN 0.961 nan 8.270 nan 0.000 0.436 11 N N -0.044 118.588 118.700 -0.113 0.000 2.160 11 N HA 0.149 4.973 4.740 0.140 0.000 0.226 11 N C -0.297 175.197 175.510 -0.027 0.000 1.256 11 N CA -0.129 52.876 53.050 -0.076 0.000 0.890 11 N CB 0.701 39.125 38.487 -0.106 0.000 1.116 11 N HN 0.123 nan 8.380 nan 0.000 0.517 12 Q N -0.309 119.492 119.800 0.002 0.000 2.456 12 Q HA 0.387 4.811 4.340 0.140 0.000 0.284 12 Q C -1.298 174.729 176.000 0.045 0.000 1.061 12 Q CA -0.885 54.938 55.803 0.034 0.000 0.799 12 Q CB 1.752 30.534 28.738 0.073 0.000 1.445 12 Q HN 0.260 nan 8.270 nan 0.000 0.411 13 E N 0.108 120.336 120.200 0.047 0.000 2.314 13 E HA 0.122 4.556 4.350 0.140 0.000 0.262 13 E C 0.493 177.144 176.600 0.086 0.000 1.093 13 E CA -0.126 56.307 56.400 0.055 0.000 0.908 13 E CB 0.986 30.713 29.700 0.045 0.000 1.091 13 E HN 0.743 nan 8.360 nan 0.000 0.425 14 C N 0.611 119.969 119.300 0.097 0.000 2.425 14 C HA -0.155 4.389 4.460 0.140 0.000 0.277 14 C C 1.662 176.779 174.990 0.211 0.000 1.280 14 C CA 1.070 60.185 59.018 0.163 0.000 1.744 14 C CB -0.907 26.896 27.740 0.105 0.000 1.989 14 C HN 0.773 nan 8.230 nan 0.000 0.491 15 D N 1.486 121.972 120.400 0.143 0.000 2.371 15 D HA -0.065 4.659 4.640 0.140 0.000 0.234 15 D C 1.645 178.022 176.300 0.129 0.000 1.049 15 D CA 1.063 55.155 54.000 0.153 0.000 0.907 15 D CB -0.595 40.268 40.800 0.106 0.000 0.891 15 D HN 0.601 nan 8.370 nan 0.000 0.531 16 S N -1.334 114.423 115.700 0.095 0.000 2.428 16 S HA -0.109 4.446 4.470 0.140 0.000 0.230 16 S C 1.831 176.444 174.600 0.022 0.000 1.014 16 S CA 0.539 58.770 58.200 0.052 0.000 0.957 16 S CB -0.533 62.691 63.200 0.041 0.000 0.784 16 S HN 0.424 nan 8.310 nan 0.000 0.499 17 C N 0.104 119.416 119.300 0.019 0.000 2.800 17 C HA 0.420 4.965 4.460 0.140 0.000 0.379 17 C C 0.961 175.928 174.990 -0.038 0.000 1.304 17 C CA -0.551 58.417 59.018 -0.084 0.000 1.960 17 C CB -0.622 26.976 27.740 -0.237 0.000 2.599 17 C HN 0.578 nan 8.230 nan 0.000 0.578 18 H N 1.426 120.592 119.070 0.161 0.000 2.488 18 H HA 0.296 4.936 4.556 0.140 0.000 0.347 18 H C 0.382 175.758 175.328 0.079 0.000 1.174 18 H CA 0.645 56.772 56.048 0.131 0.000 1.307 18 H CB 1.045 30.837 29.762 0.050 0.000 1.517 18 H HN 0.310 nan 8.280 nan 0.000 0.554 19 T N -0.710 113.800 114.554 -0.073 0.000 2.766 19 T HA 0.036 4.470 4.350 0.140 0.000 0.295 19 T C -1.620 173.005 174.700 -0.126 0.000 1.024 19 T CA -1.403 60.439 62.100 -0.430 0.000 1.018 19 T CB 0.498 69.059 68.868 -0.512 0.000 1.002 19 T HN 0.282 nan 8.240 nan 0.000 0.532 20 P HA -0.095 nan 4.420 nan 0.000 0.217 20 P C 0.989 178.259 177.300 -0.049 0.000 1.148 20 P CA 1.271 64.341 63.100 -0.051 0.000 0.828 20 P CB -0.080 31.591 31.700 -0.047 0.000 0.783 21 D N -2.720 117.638 120.400 -0.070 0.000 2.354 21 D HA 0.100 4.824 4.640 0.140 0.000 0.209 21 D C 1.529 177.792 176.300 -0.061 0.000 1.015 21 D CA 0.850 54.816 54.000 -0.056 0.000 0.867 21 D CB -0.799 39.969 40.800 -0.054 0.000 0.933 21 D HN 0.225 nan 8.370 nan 0.000 0.520 22 G N -0.825 107.937 108.800 -0.064 0.000 2.217 22 G HA2 -0.241 3.803 3.960 0.140 0.000 0.246 22 G HA3 -0.241 3.803 3.960 0.140 0.000 0.246 22 G C 0.426 175.285 174.900 -0.068 0.000 0.990 22 G CA 0.447 45.490 45.100 -0.094 0.000 0.627 22 G HN 0.850 nan 8.290 nan 0.000 0.522 23 E N 1.110 121.286 120.200 -0.040 0.000 2.373 23 E HA 0.655 5.089 4.350 0.140 0.000 0.267 23 E C 0.749 177.367 176.600 0.031 0.000 1.032 23 E CA -0.019 56.374 56.400 -0.011 0.000 0.889 23 E CB 0.316 30.005 29.700 -0.019 0.000 0.984 23 E HN 0.892 nan 8.360 nan 0.000 0.425 24 L N 2.506 123.766 121.223 0.062 0.000 2.499 24 L HA 0.038 4.462 4.340 0.140 0.000 0.273 24 L C 2.227 179.118 176.870 0.036 0.000 1.195 24 L CA 0.382 55.266 54.840 0.073 0.000 0.882 24 L CB 0.764 42.867 42.059 0.073 0.000 1.133 24 L HN 0.919 nan 8.230 nan 0.000 0.483 25 S N 2.318 118.036 115.700 0.030 0.000 2.359 25 S HA -0.137 4.417 4.470 0.140 0.000 0.224 25 S C 0.543 175.169 174.600 0.043 0.000 1.035 25 S CA 1.307 59.523 58.200 0.026 0.000 1.018 25 S CB -0.341 62.908 63.200 0.081 0.000 0.876 25 S HN 0.927 nan 8.310 nan 0.000 0.448 26 N N -1.127 117.607 118.700 0.057 0.000 3.373 26 N HA 0.246 5.070 4.740 0.140 0.000 0.275 26 N C -1.004 174.572 175.510 0.109 0.000 1.489 26 N CA -0.263 52.828 53.050 0.069 0.000 0.872 26 N CB -0.275 38.254 38.487 0.071 0.000 1.555 26 N HN -0.152 nan 8.380 nan 0.000 0.500 27 D N -0.485 120.004 120.400 0.149 0.000 2.312 27 D HA 0.031 4.755 4.640 0.140 0.000 0.211 27 D C 0.495 176.951 176.300 0.259 0.000 0.964 27 D CA 0.918 55.073 54.000 0.259 0.000 0.877 27 D CB -0.049 40.881 40.800 0.216 0.000 0.924 27 D HN 0.489 nan 8.370 nan 0.000 0.515 28 S N 0.087 115.881 115.700 0.157 0.000 2.527 28 S HA 0.065 4.620 4.470 0.140 0.000 0.222 28 S C 1.185 175.827 174.600 0.070 0.000 0.985 28 S CA -0.117 58.160 58.200 0.128 0.000 0.921 28 S CB 0.278 63.544 63.200 0.110 0.000 0.772 28 S HN 0.311 nan 8.310 nan 0.000 0.529 29 L N 1.568 122.806 121.223 0.025 0.000 3.597 29 L HA -0.261 4.163 4.340 0.140 0.000 0.440 29 L C 1.198 178.076 176.870 0.014 0.000 1.277 29 L CA 0.104 54.919 54.840 -0.042 0.000 0.852 29 L CB -2.472 39.481 42.059 -0.177 0.000 1.708 29 L HN 0.262 nan 8.230 nan 0.000 0.885 30 T N -1.579 113.011 114.554 0.059 0.000 2.674 30 T HA -0.251 4.183 4.350 0.140 0.000 0.265 30 T C 1.437 176.178 174.700 0.068 0.000 1.039 30 T CA 2.083 64.224 62.100 0.067 0.000 1.150 30 T CB -0.192 68.727 68.868 0.085 0.000 0.864 30 T HN 0.610 nan 8.240 nan 0.000 0.427 31 Y N 2.052 122.343 120.300 -0.015 0.000 2.145 31 Y HA -0.191 4.443 4.550 0.140 0.000 0.286 31 Y C 2.356 178.225 175.900 -0.051 0.000 1.145 31 Y CA 1.652 59.738 58.100 -0.023 0.000 1.148 31 Y CB -0.138 38.313 38.460 -0.014 0.000 0.981 31 Y HN 0.182 nan 8.280 nan 0.000 0.507 32 E N 0.288 120.555 120.200 0.112 0.000 2.051 32 E HA -0.210 4.224 4.350 0.140 0.000 0.192 32 E C 1.921 178.456 176.600 -0.108 0.000 0.991 32 E CA 1.565 57.947 56.400 -0.030 0.000 0.799 32 E CB -0.397 29.250 29.700 -0.088 0.000 0.748 32 E HN 0.482 nan 8.360 nan 0.000 0.449 33 N N -0.144 118.511 118.700 -0.075 0.000 2.244 33 N HA -0.087 4.737 4.740 0.140 0.000 0.183 33 N C 1.602 177.061 175.510 -0.086 0.000 1.016 33 N CA 1.426 54.438 53.050 -0.062 0.000 0.866 33 N CB -0.167 38.307 38.487 -0.021 0.000 0.980 33 N HN 0.181 nan 8.380 nan 0.000 0.430 34 T N 1.960 116.437 114.554 -0.129 0.000 2.759 34 T HA -0.113 4.321 4.350 0.140 0.000 0.269 34 T C 1.818 176.399 174.700 -0.198 0.000 1.042 34 T CA 1.038 63.039 62.100 -0.166 0.000 1.140 34 T CB -0.036 68.695 68.868 -0.229 0.000 0.864 34 T HN 0.252 nan 8.240 nan 0.000 0.455 35 Q N 0.601 120.246 119.800 -0.258 0.000 2.079 35 Q HA -0.028 4.397 4.340 0.140 0.000 0.200 35 Q C 2.801 178.736 176.000 -0.110 0.000 0.974 35 Q CA 1.026 56.706 55.803 -0.205 0.000 0.840 35 Q CB -1.368 27.243 28.738 -0.212 0.000 0.898 35 Q HN 0.606 nan 8.270 nan 0.000 0.430 36 C N 0.242 119.494 119.300 -0.080 0.000 2.413 36 C HA -0.077 4.467 4.460 0.140 0.000 0.276 36 C C 2.878 177.899 174.990 0.051 0.000 1.248 36 C CA 0.517 59.539 59.018 0.006 0.000 1.742 36 C CB -1.203 26.525 27.740 -0.021 0.000 2.017 36 C HN 0.246 nan 8.230 nan 0.000 0.481 37 V N 2.256 122.165 119.914 -0.009 0.000 2.407 37 V HA -0.193 4.011 4.120 0.140 0.000 0.248 37 V C 2.716 178.795 176.094 -0.025 0.000 1.055 37 V CA 2.455 64.751 62.300 -0.007 0.000 1.049 37 V CB -0.948 30.860 31.823 -0.025 0.000 0.662 37 V HN 0.786 nan 8.190 nan 0.000 0.455 38 S N -1.067 114.598 115.700 -0.059 0.000 2.399 38 S HA -0.229 4.326 4.470 0.140 0.000 0.231 38 S C 1.876 176.432 174.600 -0.073 0.000 1.022 38 S CA 1.799 59.958 58.200 -0.068 0.000 0.983 38 S CB -0.874 62.273 63.200 -0.088 0.000 0.803 38 S HN 0.589 nan 8.310 nan 0.000 0.480 39 C N 0.419 119.663 119.300 -0.094 0.000 2.525 39 C HA 0.318 4.862 4.460 0.140 0.000 0.291 39 C C 2.507 177.349 174.990 -0.247 0.000 1.351 39 C CA 0.019 58.928 59.018 -0.180 0.000 1.771 39 C CB -1.097 26.485 27.740 -0.263 0.000 2.177 39 C HN 0.650 nan 8.230 nan 0.000 0.510 40 H N 0.372 119.415 119.070 -0.045 0.000 2.547 40 H HA 0.292 4.933 4.556 0.141 0.000 0.272 40 H C 1.444 176.729 175.328 -0.071 0.000 0.971 40 H CA 1.395 57.406 56.048 -0.060 0.000 1.245 40 H CB 0.161 29.874 29.762 -0.082 0.000 1.440 40 H HN 0.577 nan 8.280 nan 0.000 0.540 41 G N 0.715 109.536 108.800 0.037 0.000 2.592 41 G HA2 -0.230 3.815 3.960 0.140 0.000 0.684 41 G HA3 -0.230 3.815 3.960 0.140 0.000 0.684 41 G C 0.252 175.150 174.900 -0.003 0.000 1.291 41 G CA -0.295 44.805 45.100 0.000 0.000 0.891 41 G HN 0.403 nan 8.290 nan 0.000 0.544 42 T N -1.567 112.979 114.554 -0.013 0.000 2.726 42 T HA 0.466 4.900 4.350 0.140 0.000 0.294 42 T C 1.818 176.503 174.700 -0.025 0.000 1.013 42 T CA 0.538 62.631 62.100 -0.011 0.000 0.996 42 T CB 0.971 69.837 68.868 -0.004 0.000 1.016 42 T HN 1.537 nan 8.240 nan 0.000 0.529 43 L N 1.178 122.396 121.223 -0.007 0.000 2.042 43 L HA 0.063 4.487 4.340 0.140 0.000 0.210 43 L C 2.829 179.696 176.870 -0.005 0.000 1.076 43 L CA 2.337 57.179 54.840 0.003 0.000 0.749 43 L CB -1.436 40.649 42.059 0.042 0.000 0.893 43 L HN 0.936 nan 8.230 nan 0.000 0.432 44 A N -1.026 121.793 122.820 -0.001 0.000 1.933 44 A HA -0.215 4.189 4.320 0.140 0.000 0.218 44 A C 2.139 179.709 177.584 -0.022 0.000 1.175 44 A CA 1.814 53.849 52.037 -0.004 0.000 0.628 44 A CB -0.519 18.481 19.000 -0.001 0.000 0.814 44 A HN 0.620 nan 8.150 nan 0.000 0.444 45 E N -0.401 119.779 120.200 -0.033 0.000 2.112 45 E HA -0.066 4.368 4.350 0.140 0.000 0.190 45 E C 1.905 178.462 176.600 -0.071 0.000 0.979 45 E CA 1.015 57.391 56.400 -0.041 0.000 0.814 45 E CB -0.218 29.463 29.700 -0.031 0.000 0.762 45 E HN 0.390 nan 8.360 nan 0.000 0.460 46 V N 1.695 121.536 119.914 -0.121 0.000 2.407 46 V HA -0.265 3.939 4.120 0.140 0.000 0.248 46 V C 2.384 178.353 176.094 -0.208 0.000 1.055 46 V CA 1.772 63.924 62.300 -0.246 0.000 1.049 46 V CB -0.754 30.761 31.823 -0.513 0.000 0.662 46 V HN 0.308 nan 8.190 nan 0.000 0.455 47 A N 0.110 122.876 122.820 -0.091 0.000 1.978 47 A HA -0.215 4.189 4.320 0.140 0.000 0.220 47 A C 2.111 179.684 177.584 -0.018 0.000 1.170 47 A CA 1.627 53.679 52.037 0.024 0.000 0.636 47 A CB -0.397 18.632 19.000 0.048 0.000 0.810 47 A HN 0.618 nan 8.150 nan 0.000 0.448 48 E N -0.075 120.100 120.200 -0.042 0.000 2.265 48 E HA -0.153 4.282 4.350 0.140 0.000 0.196 48 E C 1.740 178.304 176.600 -0.060 0.000 0.996 48 E CA 1.593 57.963 56.400 -0.049 0.000 0.832 48 E CB -0.689 28.985 29.700 -0.044 0.000 0.756 48 E HN 0.838 nan 8.360 nan 0.000 0.491 49 T N -1.675 112.842 114.554 -0.062 0.000 3.069 49 T HA 0.056 4.490 4.350 0.140 0.000 0.252 49 T C 1.205 175.865 174.700 -0.067 0.000 1.053 49 T CA 0.527 62.589 62.100 -0.063 0.000 0.964 49 T CB 0.016 68.850 68.868 -0.057 0.000 1.005 49 T HN 0.080 nan 8.240 nan 0.000 0.532 50 T N -0.936 113.586 114.554 -0.053 0.000 3.487 50 T HA 0.410 4.844 4.350 0.140 0.000 0.287 50 T C -0.176 174.418 174.700 -0.176 0.000 1.004 50 T CA -0.792 61.275 62.100 -0.054 0.000 0.977 50 T CB -0.118 68.847 68.868 0.162 0.000 1.180 50 T HN 0.210 nan 8.240 nan 0.000 0.490 51 K N 2.148 122.405 120.400 -0.238 0.000 2.298 51 K HA 0.329 4.733 4.320 0.140 0.000 0.280 51 K C -0.141 176.143 176.600 -0.527 0.000 1.032 51 K CA -0.384 55.737 56.287 -0.276 0.000 0.958 51 K CB 0.479 32.864 32.500 -0.191 0.000 0.978 51 K HN 0.472 nan 8.250 nan 0.000 0.472 52 H N 1.200 120.051 119.070 -0.364 0.000 2.679 52 H HA 0.030 4.671 4.556 0.142 0.000 0.367 52 H C 0.614 175.697 175.328 -0.408 0.000 1.162 52 H CA -0.530 55.220 56.048 -0.497 0.000 1.181 52 H CB 2.053 31.188 29.762 -1.046 0.000 1.693 52 H HN 0.754 nan 8.280 nan 0.000 0.538 53 E N 0.663 120.722 120.200 -0.234 0.000 2.049 53 E HA -0.215 4.220 4.350 0.140 0.000 0.198 53 E C 0.414 176.698 176.600 -0.527 0.000 1.007 53 E CA 1.528 57.683 56.400 -0.408 0.000 0.809 53 E CB 0.223 29.619 29.700 -0.507 0.000 0.749 53 E HN 0.526 nan 8.360 nan 0.000 0.450 54 H N -2.205 116.864 119.070 -0.003 0.000 2.672 54 H HA 0.151 4.792 4.556 0.142 0.000 0.277 54 H C -0.644 174.720 175.328 0.059 0.000 1.074 54 H CA 0.279 56.358 56.048 0.052 0.000 1.173 54 H CB 0.280 30.115 29.762 0.122 0.000 1.558 54 H HN 0.229 nan 8.280 nan 0.000 0.539 55 Y N -1.330 118.896 120.300 -0.123 0.000 2.638 55 Y HA 0.501 5.137 4.550 0.143 0.000 0.335 55 Y C -1.458 174.342 175.900 -0.168 0.000 1.155 55 Y CA -1.437 56.448 58.100 -0.358 0.000 1.046 55 Y CB 1.489 39.307 38.460 -1.069 0.000 1.303 55 Y HN -0.102 nan 8.280 nan 0.000 0.460 56 N N 0.388 119.045 118.700 -0.073 0.000 2.648 56 N HA 0.473 5.298 4.740 0.140 0.000 0.272 56 N C -0.071 175.453 175.510 0.023 0.000 1.118 56 N CA 0.159 53.217 53.050 0.013 0.000 0.973 56 N CB 1.930 40.398 38.487 -0.031 0.000 1.565 56 N HN 1.028 nan 8.380 nan 0.000 0.542 57 A N 2.038 124.874 122.820 0.027 0.000 1.948 57 A HA -0.183 4.222 4.320 0.140 0.000 0.220 57 A C 1.034 178.343 177.584 -0.458 0.000 1.177 57 A CA 1.550 53.362 52.037 -0.374 0.000 0.636 57 A CB -0.628 17.838 19.000 -0.889 0.000 0.815 57 A HN 0.852 nan 8.150 nan 0.000 0.449 58 H N -1.580 117.443 119.070 -0.078 0.000 2.517 58 H HA 0.576 5.217 4.556 0.142 0.000 0.282 58 H C 0.275 175.565 175.328 -0.064 0.000 1.023 58 H CA 0.444 56.450 56.048 -0.071 0.000 1.169 58 H CB 0.281 30.014 29.762 -0.048 0.000 1.454 58 H HN 0.461 nan 8.280 nan 0.000 0.556 59 A N 1.064 123.883 122.820 -0.002 0.000 2.876 59 A HA 0.464 4.868 4.320 0.140 0.000 0.309 59 A C -0.077 177.476 177.584 -0.053 0.000 1.168 59 A CA -0.574 51.456 52.037 -0.011 0.000 0.762 59 A CB 0.229 19.231 19.000 0.004 0.000 1.262 59 A HN 0.276 nan 8.150 nan 0.000 0.435 60 S N 0.564 116.200 115.700 -0.107 0.000 2.776 60 S HA 0.527 5.081 4.470 0.140 0.000 0.306 60 S C 0.781 175.337 174.600 -0.074 0.000 1.114 60 S CA 0.165 58.257 58.200 -0.180 0.000 0.973 60 S CB 0.289 63.201 63.200 -0.481 0.000 1.250 60 S HN 0.967 nan 8.310 nan 0.000 0.549 61 H N -1.016 118.090 119.070 0.059 0.000 2.547 61 H HA 0.396 5.038 4.556 0.144 0.000 0.266 61 H C -0.382 175.107 175.328 0.269 0.000 0.988 61 H CA -0.329 55.804 56.048 0.142 0.000 1.147 61 H CB -0.518 29.336 29.762 0.154 0.000 1.365 61 H HN 0.266 nan 8.280 nan 0.000 0.589 62 F N 3.920 123.769 119.950 -0.168 0.000 2.504 62 F HA 0.220 4.829 4.527 0.136 0.000 0.369 62 F C -1.611 174.150 175.800 -0.066 0.000 1.082 62 F CA -3.589 54.358 58.000 -0.087 0.000 1.216 62 F CB 0.403 39.317 39.000 -0.145 0.000 1.108 62 F HN 0.197 nan 8.300 nan 0.000 0.554 63 P HA 0.471 nan 4.420 nan 0.000 0.278 63 P C 0.087 177.270 177.300 -0.195 0.000 1.266 63 P CA -0.011 63.066 63.100 -0.038 0.000 0.807 63 P CB 1.330 32.999 31.700 -0.051 0.000 1.094 64 G N 0.689 109.279 108.800 -0.350 0.000 2.725 64 G HA2 -0.157 3.888 3.960 0.140 0.000 0.220 64 G HA3 -0.157 3.888 3.960 0.140 0.000 0.220 64 G C -0.985 173.674 174.900 -0.401 0.000 1.357 64 G CA -0.576 44.010 45.100 -0.857 0.000 0.866 64 G HN 0.627 nan 8.290 nan 0.000 0.548 65 E N -0.173 119.807 120.200 -0.366 0.000 2.042 65 E HA 0.412 4.846 4.350 0.140 0.000 0.260 65 E C 0.096 176.667 176.600 -0.049 0.000 0.975 65 E CA -0.666 55.689 56.400 -0.076 0.000 0.799 65 E CB 1.555 31.294 29.700 0.066 0.000 1.131 65 E HN 0.447 nan 8.360 nan 0.000 0.423 66 V N 2.900 122.799 119.914 -0.025 0.000 2.450 66 V HA 0.075 4.279 4.120 0.140 0.000 0.281 66 V C 0.760 176.873 176.094 0.031 0.000 1.019 66 V CA -0.174 62.131 62.300 0.009 0.000 1.062 66 V CB 0.343 32.193 31.823 0.045 0.000 0.979 66 V HN 0.687 nan 8.190 nan 0.000 0.477 67 A N 4.692 127.534 122.820 0.037 0.000 2.445 67 A HA 0.114 4.518 4.320 0.140 0.000 0.242 67 A C 1.401 179.027 177.584 0.070 0.000 1.075 67 A CA -0.061 52.006 52.037 0.050 0.000 0.777 67 A CB 0.090 19.122 19.000 0.053 0.000 1.013 67 A HN 1.038 nan 8.150 nan 0.000 0.493 68 C N 0.503 119.849 119.300 0.076 0.000 2.435 68 C HA -0.086 4.458 4.460 0.140 0.000 0.279 68 C C 2.688 177.778 174.990 0.167 0.000 1.321 68 C CA 1.351 60.454 59.018 0.142 0.000 1.752 68 C CB -1.689 26.104 27.740 0.087 0.000 1.959 68 C HN 0.966 nan 8.230 nan 0.000 0.500 69 T N -0.959 113.655 114.554 0.101 0.000 3.163 69 T HA -0.055 4.379 4.350 0.140 0.000 0.260 69 T C 1.511 176.292 174.700 0.134 0.000 1.156 69 T CA 1.267 63.431 62.100 0.105 0.000 1.072 69 T CB -0.444 68.442 68.868 0.030 0.000 0.937 69 T HN 0.487 nan 8.240 nan 0.000 0.528 70 S N 0.402 116.172 115.700 0.116 0.000 2.400 70 S HA -0.075 4.479 4.470 0.140 0.000 0.232 70 S C 1.902 176.591 174.600 0.149 0.000 1.025 70 S CA 1.190 59.465 58.200 0.124 0.000 0.993 70 S CB -0.408 62.828 63.200 0.060 0.000 0.808 70 S HN 0.765 nan 8.310 nan 0.000 0.478 71 C N -0.980 118.360 119.300 0.068 0.000 3.095 71 C HA 0.261 4.806 4.460 0.140 0.000 0.472 71 C C 0.413 175.343 174.990 -0.099 0.000 1.348 71 C CA -0.580 58.422 59.018 -0.026 0.000 2.206 71 C CB -0.326 27.281 27.740 -0.223 0.000 3.088 71 C HN 0.507 nan 8.230 nan 0.000 0.599 72 H N 1.942 121.059 119.070 0.078 0.000 2.787 72 H HA 0.371 5.012 4.556 0.141 0.000 0.275 72 H C -0.051 175.313 175.328 0.059 0.000 1.183 72 H CA 0.271 56.360 56.048 0.068 0.000 1.290 72 H CB 0.763 30.548 29.762 0.038 0.000 1.438 72 H HN 0.284 nan 8.280 nan 0.000 0.487 73 S N 1.109 116.912 115.700 0.172 0.000 2.617 73 S HA 0.329 4.884 4.470 0.140 0.000 0.269 73 S C 1.325 175.963 174.600 0.063 0.000 1.292 73 S CA -0.174 58.104 58.200 0.130 0.000 1.010 73 S CB 1.788 65.080 63.200 0.153 0.000 0.944 73 S HN 0.778 nan 8.310 nan 0.000 0.536 74 A N 1.098 123.912 122.820 -0.011 0.000 1.881 74 A HA 0.070 4.474 4.320 0.140 0.000 0.210 74 A C 1.314 178.722 177.584 -0.294 0.000 1.239 74 A CA 0.471 52.383 52.037 -0.207 0.000 0.629 74 A CB -0.563 18.216 19.000 -0.368 0.000 0.906 74 A HN 0.871 nan 8.150 nan 0.000 0.460 75 H N 0.420 119.521 119.070 0.051 0.000 2.524 75 H HA 0.198 4.838 4.556 0.140 0.000 0.280 75 H C -0.384 174.972 175.328 0.046 0.000 1.018 75 H CA 0.897 56.973 56.048 0.046 0.000 1.165 75 H CB 0.040 29.841 29.762 0.065 0.000 1.411 75 H HN 0.820 nan 8.280 nan 0.000 0.569 76 E N -0.146 120.125 120.200 0.119 0.000 2.407 76 E HA 0.349 4.783 4.350 0.140 0.000 0.279 76 E C -1.111 175.550 176.600 0.100 0.000 1.012 76 E CA -1.010 55.453 56.400 0.106 0.000 0.800 76 E CB 1.867 31.636 29.700 0.114 0.000 1.276 76 E HN -0.131 nan 8.360 nan 0.000 0.452 77 K N 0.754 121.219 120.400 0.109 0.000 2.336 77 K HA 0.304 4.708 4.320 0.140 0.000 0.262 77 K C -0.328 176.341 176.600 0.115 0.000 0.992 77 K CA 0.457 56.828 56.287 0.141 0.000 0.927 77 K CB 0.766 33.349 32.500 0.138 0.000 0.956 77 K HN 0.662 nan 8.250 nan 0.000 0.495 78 S N 0.983 116.757 115.700 0.123 0.000 2.685 78 S HA 0.582 5.136 4.470 0.140 0.000 0.282 78 S C -0.683 173.969 174.600 0.088 0.000 1.159 78 S CA -1.174 57.084 58.200 0.097 0.000 0.833 78 S CB 1.153 64.422 63.200 0.115 0.000 1.151 78 S HN 0.423 nan 8.310 nan 0.000 0.485 79 M N 1.445 121.106 119.600 0.102 0.000 2.472 79 M HA 0.490 5.054 4.480 0.140 0.000 0.331 79 M C -0.973 175.467 176.300 0.233 0.000 1.170 79 M CA -0.976 54.428 55.300 0.173 0.000 1.009 79 M CB 1.840 34.534 32.600 0.157 0.000 1.672 79 M HN 0.472 nan 8.290 nan 0.000 0.453 80 V N 2.314 122.364 119.914 0.226 0.000 2.488 80 V HA -0.022 4.182 4.120 0.140 0.000 0.277 80 V C 0.525 176.756 176.094 0.229 0.000 1.046 80 V CA 0.007 62.379 62.300 0.121 0.000 0.986 80 V CB 0.393 32.231 31.823 0.024 0.000 0.989 80 V HN 0.793 nan 8.190 nan 0.000 0.475 81 Y N 3.542 123.884 120.300 0.070 0.000 2.224 81 Y HA -0.231 4.402 4.550 0.140 0.000 0.289 81 Y C 2.362 178.127 175.900 -0.225 0.000 1.146 81 Y CA 2.272 60.358 58.100 -0.023 0.000 1.182 81 Y CB 0.016 38.541 38.460 0.108 0.000 0.983 81 Y HN 0.705 nan 8.280 nan 0.000 0.524 82 C N 0.276 119.611 119.300 0.058 0.000 2.409 82 C HA -0.188 4.356 4.460 0.140 0.000 0.284 82 C C 2.003 176.992 174.990 -0.000 0.000 1.354 82 C CA 0.901 59.983 59.018 0.107 0.000 1.787 82 C CB -1.104 26.834 27.740 0.331 0.000 1.900 82 C HN 0.530 nan 8.230 nan 0.000 0.520 83 D N 1.363 121.708 120.400 -0.091 0.000 2.350 83 D HA -0.072 4.652 4.640 0.140 0.000 0.216 83 D C 2.201 178.198 176.300 -0.504 0.000 0.968 83 D CA 1.497 55.417 54.000 -0.133 0.000 0.894 83 D CB -0.310 40.548 40.800 0.096 0.000 0.909 83 D HN 0.692 nan 8.370 nan 0.000 0.520 84 S N -1.390 113.674 115.700 -1.060 0.000 2.481 84 S HA -0.076 4.478 4.470 0.140 0.000 0.231 84 S C 1.819 176.078 174.600 -0.569 0.000 0.996 84 S CA 0.402 57.843 58.200 -1.266 0.000 0.942 84 S CB -0.118 62.049 63.200 -1.722 0.000 0.768 84 S HN 0.283 nan 8.310 nan 0.000 0.520 85 C N -0.141 118.898 119.300 -0.435 0.000 3.637 85 C HA 0.474 5.018 4.460 0.140 0.000 0.439 85 C C 0.481 175.166 174.990 -0.508 0.000 1.443 85 C CA -0.493 58.270 59.018 -0.425 0.000 2.037 85 C CB -0.392 27.060 27.740 -0.480 0.000 2.957 85 C HN 0.577 nan 8.230 nan 0.000 0.669 86 H N -0.218 118.685 119.070 -0.277 0.000 2.771 86 H HA 0.409 5.053 4.556 0.145 0.000 0.367 86 H C -0.635 174.423 175.328 -0.450 0.000 1.172 86 H CA -0.128 55.633 56.048 -0.478 0.000 1.186 86 H CB 1.643 30.935 29.762 -0.784 0.000 1.790 86 H HN -0.095 nan 8.280 nan 0.000 0.556 87 S N 1.756 117.195 115.700 -0.435 0.000 2.272 87 S HA 0.250 4.804 4.470 0.140 0.000 0.207 87 S C -0.176 174.161 174.600 -0.439 0.000 1.336 87 S CA -0.510 57.502 58.200 -0.315 0.000 1.259 87 S CB -0.573 62.504 63.200 -0.205 0.000 1.130 87 S HN 0.287 nan 8.310 nan 0.000 0.444 88 F N 1.798 121.446 119.950 -0.503 0.000 2.490 88 F HA 0.128 4.741 4.527 0.145 0.000 0.336 88 F C 1.136 176.437 175.800 -0.832 0.000 1.178 88 F CA -0.585 56.817 58.000 -0.996 0.000 1.301 88 F CB 0.426 38.365 39.000 -1.768 0.000 1.175 88 F HN 0.165 nan 8.300 nan 0.000 0.593 89 D N 2.705 122.798 120.400 -0.510 0.000 2.402 89 D HA 0.189 4.913 4.640 0.140 0.000 0.235 89 D C -1.048 175.165 176.300 -0.145 0.000 1.226 89 D CA 0.403 54.279 54.000 -0.208 0.000 0.918 89 D CB -0.433 40.325 40.800 -0.071 0.000 1.043 89 D HN 0.233 nan 8.370 nan 0.000 0.506 90 F N 1.978 121.968 119.950 0.067 0.000 2.556 90 F HA 0.417 5.027 4.527 0.140 0.000 0.327 90 F C 1.157 176.998 175.800 0.069 0.000 1.059 90 F CA -1.170 56.883 58.000 0.089 0.000 0.953 90 F CB 1.791 40.838 39.000 0.077 0.000 1.227 90 F HN 0.205 nan 8.300 nan 0.000 0.478 91 N N 3.014 121.898 118.700 0.306 0.000 2.672 91 N HA 0.146 4.971 4.740 0.140 0.000 0.295 91 N C -1.071 174.481 175.510 0.070 0.000 1.924 91 N CA -0.122 53.016 53.050 0.147 0.000 0.851 91 N CB 0.801 39.360 38.487 0.120 0.000 1.281 91 N HN 0.599 nan 8.380 nan 0.000 0.494 92 M N 1.782 121.406 119.600 0.041 0.000 2.219 92 M HA 0.273 4.837 4.480 0.140 0.000 0.353 92 M C -2.226 174.047 176.300 -0.044 0.000 1.304 92 M CA -0.691 54.604 55.300 -0.009 0.000 1.115 92 M CB 0.583 33.136 32.600 -0.077 0.000 1.664 92 M HN -0.019 nan 8.290 nan 0.000 0.459 93 P HA 0.012 nan 4.420 nan 0.000 0.266 93 P C -1.251 175.865 177.300 -0.307 0.000 1.195 93 P CA 0.403 63.266 63.100 -0.395 0.000 0.768 93 P CB 0.041 31.463 31.700 -0.463 0.000 0.838 94 Y N -1.522 118.798 120.300 0.034 0.000 4.177 94 Y HA -0.228 4.406 4.550 0.140 0.000 0.227 94 Y C 0.921 176.853 175.900 0.053 0.000 1.154 94 Y CA 0.266 58.396 58.100 0.049 0.000 1.887 94 Y CB -2.631 35.866 38.460 0.061 0.000 1.594 94 Y HN 0.429 nan 8.280 nan 0.000 0.668 95 A N 1.049 123.913 122.820 0.073 0.000 2.366 95 A HA 0.653 5.057 4.320 0.140 0.000 0.249 95 A C 0.637 178.270 177.584 0.082 0.000 1.084 95 A CA 0.190 52.273 52.037 0.075 0.000 0.794 95 A CB 0.651 19.682 19.000 0.052 0.000 1.034 95 A HN 0.429 nan 8.150 nan 0.000 0.491 96 K N 0.638 121.085 120.400 0.079 0.000 2.482 96 K HA 0.557 4.961 4.320 0.140 0.000 0.257 96 K C -0.749 175.892 176.600 0.069 0.000 0.969 96 K CA -0.935 55.389 56.287 0.062 0.000 0.842 96 K CB 1.583 34.108 32.500 0.042 0.000 1.359 96 K HN 0.524 nan 8.250 nan 0.000 0.441 97 K N 1.803 122.237 120.400 0.056 0.000 2.436 97 K HA -0.032 4.372 4.320 0.140 0.000 0.275 97 K C -0.566 176.077 176.600 0.071 0.000 0.999 97 K CA -0.603 55.734 56.287 0.083 0.000 0.980 97 K CB 0.510 33.046 32.500 0.060 0.000 0.919 97 K HN 0.653 nan 8.250 nan 0.000 0.484 98 W N 6.981 128.285 121.300 0.006 0.000 2.347 98 W HA 0.127 4.873 4.660 0.144 0.000 0.333 98 W C -1.490 175.019 176.519 -0.016 0.000 1.383 98 W CA 0.016 57.354 57.345 -0.012 0.000 1.283 98 W CB 0.163 29.605 29.460 -0.029 0.000 1.253 98 W HN 0.399 nan 8.180 nan 0.000 0.563 99 L N 7.765 128.411 121.223 -0.962 0.000 2.562 99 L HA 0.242 4.666 4.340 0.140 0.000 0.266 99 L C -0.828 175.560 176.870 -0.803 0.000 0.949 99 L CA -0.776 53.686 54.840 -0.631 0.000 0.879 99 L CB 1.884 43.767 42.059 -0.294 0.000 1.278 99 L HN 0.400 nan 8.230 nan 0.000 0.404 100 R N 2.620 122.824 120.500 -0.492 0.000 2.198 100 R HA 0.363 4.787 4.340 0.140 0.000 0.339 100 R C -1.165 175.048 176.300 -0.146 0.000 1.020 100 R CA -0.123 55.805 56.100 -0.288 0.000 0.864 100 R CB 0.670 30.990 30.300 0.033 0.000 1.105 100 R HN 0.495 nan 8.270 nan 0.000 0.463 101 D N 2.544 122.856 120.400 -0.147 0.000 2.443 101 D HA 0.112 4.836 4.640 0.140 0.000 0.281 101 D C -1.307 174.954 176.300 -0.064 0.000 1.210 101 D CA -0.217 53.731 54.000 -0.087 0.000 0.875 101 D CB 0.478 41.222 40.800 -0.093 0.000 1.125 101 D HN 0.596 nan 8.370 nan 0.000 0.503 102 E N 2.447 122.624 120.200 -0.038 0.000 2.134 102 E HA 0.416 4.850 4.350 0.140 0.000 0.278 102 E C -2.108 174.482 176.600 -0.017 0.000 0.959 102 E CA -2.117 54.267 56.400 -0.026 0.000 0.783 102 E CB 0.984 30.680 29.700 -0.007 0.000 1.095 102 E HN 0.150 nan 8.360 nan 0.000 0.399 103 P HA -0.016 nan 4.420 nan 0.000 0.267 103 P C -0.450 176.846 177.300 -0.005 0.000 1.200 103 P CA -0.072 63.022 63.100 -0.010 0.000 0.772 103 P CB 0.524 32.221 31.700 -0.004 0.000 0.855 104 T N -0.561 113.989 114.554 -0.006 0.000 2.788 104 T HA 0.152 4.586 4.350 0.140 0.000 0.287 104 T C 1.514 176.212 174.700 -0.003 0.000 1.007 104 T CA -0.665 61.430 62.100 -0.008 0.000 1.005 104 T CB 0.325 69.183 68.868 -0.015 0.000 1.012 104 T HN 0.093 nan 8.240 nan 0.000 0.530 105 I N 0.934 121.500 120.570 -0.006 0.000 2.264 105 I HA -0.140 4.114 4.170 0.140 0.000 0.248 105 I C 2.954 179.069 176.117 -0.003 0.000 1.111 105 I CA 1.733 63.033 61.300 -0.000 0.000 1.382 105 I CB -2.151 35.843 38.000 -0.009 0.000 1.060 105 I HN 0.894 nan 8.210 nan 0.000 0.418 106 A N 0.566 123.377 122.820 -0.014 0.000 1.902 106 A HA -0.209 4.196 4.320 0.140 0.000 0.217 106 A C 2.233 179.810 177.584 -0.011 0.000 1.181 106 A CA 1.554 53.580 52.037 -0.018 0.000 0.623 106 A CB -0.625 18.360 19.000 -0.025 0.000 0.818 106 A HN 0.479 nan 8.150 nan 0.000 0.443 107 E N -0.141 120.055 120.200 -0.006 0.000 2.204 107 E HA -0.080 4.354 4.350 0.140 0.000 0.194 107 E C 1.570 178.177 176.600 0.010 0.000 0.989 107 E CA 0.699 57.099 56.400 -0.001 0.000 0.824 107 E CB -0.260 29.438 29.700 -0.002 0.000 0.756 107 E HN 0.613 nan 8.360 nan 0.000 0.477 108 L N 0.497 121.733 121.223 0.023 0.000 2.549 108 L HA -0.069 4.355 4.340 0.140 0.000 0.229 108 L C 2.294 179.178 176.870 0.024 0.000 1.158 108 L CA 0.102 54.974 54.840 0.053 0.000 0.842 108 L CB -0.376 41.740 42.059 0.095 0.000 0.952 108 L HN 0.159 nan 8.230 nan 0.000 0.452 109 A N 1.326 124.144 122.820 -0.004 0.000 2.076 109 A HA -0.226 4.178 4.320 0.140 0.000 0.220 109 A C 2.348 179.916 177.584 -0.027 0.000 1.160 109 A CA 1.741 53.763 52.037 -0.026 0.000 0.653 109 A CB -0.391 18.593 19.000 -0.027 0.000 0.801 109 A HN 0.582 nan 8.150 nan 0.000 0.455 110 K N -0.644 119.750 120.400 -0.010 0.000 2.280 110 K HA -0.152 4.252 4.320 0.140 0.000 0.202 110 K C -0.142 176.453 176.600 -0.009 0.000 1.047 110 K CA 1.583 57.866 56.287 -0.006 0.000 0.942 110 K CB -0.251 32.253 32.500 0.006 0.000 0.739 110 K HN 0.226 nan 8.250 nan 0.000 0.457 111 D N 1.107 121.500 120.400 -0.012 0.000 2.370 111 D HA 0.048 4.772 4.640 0.140 0.000 0.230 111 D C 1.738 177.952 176.300 -0.144 0.000 1.143 111 D CA 0.482 54.457 54.000 -0.041 0.000 0.834 111 D CB 0.720 41.539 40.800 0.033 0.000 0.944 111 D HN 0.424 nan 8.370 nan 0.000 0.504 112 K N 0.745 121.080 120.400 -0.108 0.000 2.089 112 K HA -0.238 4.166 4.320 0.140 0.000 0.210 112 K C 2.124 178.653 176.600 -0.120 0.000 1.048 112 K CA 1.881 58.096 56.287 -0.120 0.000 0.926 112 K CB -1.139 31.314 32.500 -0.077 0.000 0.714 112 K HN 0.220 nan 8.250 nan 0.000 0.448 113 S N 0.110 115.760 115.700 -0.082 0.000 2.359 113 S HA -0.218 4.336 4.470 0.140 0.000 0.224 113 S C 2.165 176.720 174.600 -0.075 0.000 1.035 113 S CA 1.993 60.156 58.200 -0.062 0.000 1.018 113 S CB -0.241 62.940 63.200 -0.033 0.000 0.876 113 S HN 0.696 nan 8.310 nan 0.000 0.448 114 E N -0.067 120.078 120.200 -0.092 0.000 2.152 114 E HA -0.044 4.391 4.350 0.140 0.000 0.192 114 E C 2.439 178.914 176.600 -0.208 0.000 0.983 114 E CA 0.541 56.889 56.400 -0.087 0.000 0.818 114 E CB 0.031 29.719 29.700 -0.019 0.000 0.758 114 E HN 0.508 nan 8.360 nan 0.000 0.467 115 R N 0.078 120.343 120.500 -0.393 0.000 2.092 115 R HA -0.110 4.314 4.340 0.140 0.000 0.231 115 R C 2.423 178.600 176.300 -0.205 0.000 1.119 115 R CA 1.306 57.135 56.100 -0.452 0.000 0.970 115 R CB -0.094 29.904 30.300 -0.504 0.000 0.864 115 R HN 0.213 nan 8.270 nan 0.000 0.440 116 Q N 0.059 119.770 119.800 -0.148 0.000 2.124 116 Q HA -0.113 4.311 4.340 0.140 0.000 0.202 116 Q C 2.219 178.191 176.000 -0.047 0.000 0.977 116 Q CA 1.507 57.254 55.803 -0.093 0.000 0.850 116 Q CB -0.130 28.564 28.738 -0.073 0.000 0.901 116 Q HN 0.366 nan 8.270 nan 0.000 0.429 117 A N 1.187 123.992 122.820 -0.025 0.000 1.902 117 A HA -0.145 4.259 4.320 0.140 0.000 0.217 117 A C 2.308 179.938 177.584 0.076 0.000 1.181 117 A CA 1.621 53.673 52.037 0.026 0.000 0.623 117 A CB -0.793 18.229 19.000 0.036 0.000 0.818 117 A HN 0.403 nan 8.150 nan 0.000 0.443 118 A N -0.190 122.679 122.820 0.082 0.000 1.877 118 A HA -0.060 4.345 4.320 0.140 0.000 0.216 118 A C 2.126 179.861 177.584 0.252 0.000 1.186 118 A CA 1.530 53.688 52.037 0.201 0.000 0.620 118 A CB -0.649 18.482 19.000 0.219 0.000 0.822 118 A HN 0.474 nan 8.150 nan 0.000 0.443 119 L N -0.958 120.289 121.223 0.041 0.000 2.275 119 L HA -0.134 4.291 4.340 0.140 0.000 0.215 119 L C 2.804 179.642 176.870 -0.053 0.000 1.119 119 L CA 0.789 55.529 54.840 -0.167 0.000 0.790 119 L CB -0.386 41.510 42.059 -0.271 0.000 0.919 119 L HN 0.460 nan 8.230 nan 0.000 0.443 120 A N -1.162 121.686 122.820 0.047 0.000 2.123 120 A HA 0.060 4.464 4.320 0.140 0.000 0.214 120 A C 1.409 179.092 177.584 0.165 0.000 1.152 120 A CA 0.205 52.287 52.037 0.074 0.000 0.728 120 A CB -0.083 18.943 19.000 0.043 0.000 0.814 120 A HN 0.296 nan 8.150 nan 0.000 0.464 121 S N -0.289 115.561 115.700 0.250 0.000 2.645 121 S HA 0.550 5.104 4.470 0.140 0.000 0.266 121 S C 0.654 175.476 174.600 0.370 0.000 1.258 121 S CA -0.166 58.190 58.200 0.261 0.000 0.990 121 S CB 0.973 64.319 63.200 0.243 0.000 0.967 121 S HN 0.698 nan 8.310 nan 0.000 0.556 122 A N 2.803 125.740 122.820 0.194 0.000 2.466 122 A HA 0.392 4.796 4.320 0.140 0.000 0.238 122 A C -2.189 175.313 177.584 -0.138 0.000 1.074 122 A CA -1.068 51.026 52.037 0.096 0.000 0.774 122 A CB -0.709 18.293 19.000 0.003 0.000 1.015 122 A HN 0.543 nan 8.150 nan 0.000 0.498 123 P HA -0.039 nan 4.420 nan 0.000 0.268 123 P C 0.429 177.426 177.300 -0.505 0.000 1.205 123 P CA 0.246 62.554 63.100 -1.321 0.000 0.771 123 P CB 0.371 31.153 31.700 -1.530 0.000 0.858 124 H N 2.328 121.163 119.070 -0.392 0.000 2.423 124 H HA -0.006 4.634 4.556 0.141 0.000 0.297 124 H C -0.218 174.989 175.328 -0.203 0.000 1.075 124 H CA 1.223 57.132 56.048 -0.233 0.000 1.342 124 H CB 0.641 30.244 29.762 -0.266 0.000 1.395 124 H HN 0.466 nan 8.280 nan 0.000 0.530 125 D N -0.072 120.268 120.400 -0.099 0.000 2.661 125 D HA 0.213 4.937 4.640 0.140 0.000 0.228 125 D C -0.897 175.338 176.300 -0.109 0.000 1.183 125 D CA -0.425 53.527 54.000 -0.079 0.000 0.844 125 D CB 2.561 43.398 40.800 0.061 0.000 1.555 125 D HN -0.016 nan 8.370 nan 0.000 0.453 126 T N 0.769 115.276 114.554 -0.077 0.000 2.906 126 T HA 0.487 4.921 4.350 0.140 0.000 0.302 126 T C -0.015 174.682 174.700 -0.006 0.000 1.002 126 T CA -0.566 61.502 62.100 -0.052 0.000 0.988 126 T CB 1.150 69.980 68.868 -0.063 0.000 0.972 126 T HN 0.331 nan 8.240 nan 0.000 0.447 127 V N 0.437 120.367 119.914 0.026 0.000 3.105 127 V HA 0.683 4.887 4.120 0.140 0.000 0.311 127 V C -0.064 176.064 176.094 0.058 0.000 1.287 127 V CA -0.831 61.493 62.300 0.040 0.000 1.066 127 V CB 1.884 33.736 31.823 0.049 0.000 1.105 127 V HN 0.473 nan 8.190 nan 0.000 0.462 128 D N 0.111 120.547 120.400 0.059 0.000 2.144 128 D HA 0.178 4.902 4.640 0.140 0.000 0.207 128 D C 0.431 176.788 176.300 0.095 0.000 0.970 128 D CA 1.471 55.516 54.000 0.075 0.000 0.853 128 D CB 0.499 41.336 40.800 0.061 0.000 1.007 128 D HN 0.402 nan 8.370 nan 0.000 0.469 129 V N 1.195 121.156 119.914 0.079 0.000 2.709 129 V HA 0.344 4.548 4.120 0.140 0.000 0.308 129 V C -0.286 175.851 176.094 0.071 0.000 1.062 129 V CA -0.880 61.467 62.300 0.078 0.000 0.901 129 V CB 2.917 34.768 31.823 0.047 0.000 1.003 129 V HN -0.228 nan 8.190 nan 0.000 0.425 130 V N 4.595 124.556 119.914 0.079 0.000 2.384 130 V HA 0.489 4.693 4.120 0.140 0.000 0.287 130 V C -0.202 175.923 176.094 0.052 0.000 1.020 130 V CA -0.577 61.764 62.300 0.068 0.000 0.850 130 V CB 1.851 33.722 31.823 0.079 0.000 0.987 130 V HN 0.623 nan 8.190 nan 0.000 0.436 131 V N 5.700 125.632 119.914 0.030 0.000 2.427 131 V HA 0.436 4.640 4.120 0.140 0.000 0.286 131 V C -0.110 175.982 176.094 -0.003 0.000 1.034 131 V CA -0.554 61.755 62.300 0.015 0.000 0.893 131 V CB 1.928 33.749 31.823 -0.002 0.000 0.982 131 V HN 0.610 nan 8.190 nan 0.000 0.452 132 V N 3.826 123.743 119.914 0.004 0.000 2.334 132 V HA 0.893 5.097 4.120 0.140 0.000 0.281 132 V C 0.469 176.552 176.094 -0.018 0.000 1.016 132 V CA 0.162 62.458 62.300 -0.006 0.000 0.832 132 V CB 0.687 32.515 31.823 0.008 0.000 0.999 132 V HN 1.282 nan 8.190 nan 0.000 0.439 133 G N 3.555 112.328 108.800 -0.046 0.000 3.326 133 G HA2 0.002 4.046 3.960 0.140 0.000 0.681 133 G HA3 0.002 4.046 3.960 0.140 0.000 0.681 133 G C -0.128 174.699 174.900 -0.122 0.000 1.255 133 G CA -0.293 44.777 45.100 -0.050 0.000 0.976 133 G HN 1.230 nan 8.290 nan 0.000 0.563 134 S N 1.360 116.970 115.700 -0.150 0.000 2.519 134 S HA 0.615 5.169 4.470 0.140 0.000 0.245 134 S C 1.231 175.830 174.600 -0.001 0.000 1.152 134 S CA 0.589 58.595 58.200 -0.324 0.000 1.175 134 S CB 0.627 63.597 63.200 -0.383 0.000 0.829 134 S HN 1.766 nan 8.310 nan 0.000 0.472 135 G N 0.782 109.623 108.800 0.067 0.000 2.510 135 G HA2 0.506 4.550 3.960 0.140 0.000 0.280 135 G HA3 0.506 4.550 3.960 0.140 0.000 0.280 135 G C 0.966 176.019 174.900 0.254 0.000 1.386 135 G CA -0.385 44.808 45.100 0.156 0.000 1.047 135 G HN 0.415 nan 8.290 nan 0.000 0.527 136 G N -0.551 108.377 108.800 0.214 0.000 2.408 136 G HA2 0.087 4.132 3.960 0.140 0.000 0.217 136 G HA3 0.087 4.132 3.960 0.140 0.000 0.217 136 G C 1.877 176.925 174.900 0.247 0.000 1.150 136 G CA 1.748 46.990 45.100 0.238 0.000 0.776 136 G HN 0.867 nan 8.290 nan 0.000 0.542 137 A N 0.829 123.768 122.820 0.198 0.000 1.898 137 A HA 0.226 4.630 4.320 0.140 0.000 0.216 137 A C 2.681 180.366 177.584 0.168 0.000 1.181 137 A CA 1.959 54.109 52.037 0.189 0.000 0.620 137 A CB -0.953 18.141 19.000 0.158 0.000 0.819 137 A HN 0.464 nan 8.150 nan 0.000 0.442 138 G N -1.352 107.517 108.800 0.114 0.000 2.402 138 G HA2 -0.119 3.925 3.960 0.140 0.000 0.216 138 G HA3 -0.119 3.925 3.960 0.140 0.000 0.216 138 G C 1.358 176.283 174.900 0.042 0.000 1.162 138 G CA 0.983 46.104 45.100 0.034 0.000 0.777 138 G HN 0.375 nan 8.290 nan 0.000 0.539 139 F N 1.855 121.867 119.950 0.103 0.000 2.134 139 F HA -0.064 4.546 4.527 0.138 0.000 0.299 139 F C 3.131 179.016 175.800 0.141 0.000 1.097 139 F CA 1.518 59.579 58.000 0.101 0.000 1.264 139 F CB -0.406 38.645 39.000 0.084 0.000 1.001 139 F HN 0.081 nan 8.300 nan 0.000 0.479 140 S N -0.114 115.819 115.700 0.388 0.000 2.359 140 S HA -0.243 4.311 4.470 0.140 0.000 0.224 140 S C 2.346 177.166 174.600 0.367 0.000 1.035 140 S CA 1.231 59.709 58.200 0.463 0.000 1.018 140 S CB -0.804 62.672 63.200 0.460 0.000 0.876 140 S HN 0.388 nan 8.310 nan 0.000 0.448 141 A N 1.343 124.293 122.820 0.216 0.000 1.930 141 A HA 0.174 4.579 4.320 0.140 0.000 0.217 141 A C 2.338 179.990 177.584 0.114 0.000 1.175 141 A CA 1.631 53.740 52.037 0.120 0.000 0.627 141 A CB -1.015 18.029 19.000 0.074 0.000 0.815 141 A HN 0.511 nan 8.150 nan 0.000 0.443 142 A N -0.019 122.875 122.820 0.124 0.000 1.877 142 A HA -0.071 4.333 4.320 0.140 0.000 0.216 142 A C 2.119 179.788 177.584 0.141 0.000 1.186 142 A CA 1.530 53.629 52.037 0.103 0.000 0.620 142 A CB -0.588 18.456 19.000 0.073 0.000 0.822 142 A HN 0.479 nan 8.150 nan 0.000 0.443 143 I N -0.964 119.732 120.570 0.210 0.000 2.142 143 I HA -0.222 4.032 4.170 0.140 0.000 0.240 143 I C 2.855 179.122 176.117 0.250 0.000 1.078 143 I CA 1.501 62.931 61.300 0.216 0.000 1.343 143 I CB -0.308 37.816 38.000 0.205 0.000 1.046 143 I HN 0.384 nan 8.210 nan 0.000 0.405 144 S N 0.396 116.284 115.700 0.313 0.000 2.359 144 S HA -0.258 4.296 4.470 0.140 0.000 0.223 144 S C 2.221 176.879 174.600 0.096 0.000 1.039 144 S CA 1.741 60.063 58.200 0.204 0.000 1.042 144 S CB -0.333 62.909 63.200 0.070 0.000 0.915 144 S HN 0.486 nan 8.310 nan 0.000 0.439 145 A N 0.234 123.094 122.820 0.067 0.000 1.902 145 A HA -0.076 4.328 4.320 0.140 0.000 0.217 145 A C 2.386 180.000 177.584 0.049 0.000 1.181 145 A CA 2.316 54.372 52.037 0.033 0.000 0.623 145 A CB -1.531 17.478 19.000 0.015 0.000 0.818 145 A HN 0.592 nan 8.150 nan 0.000 0.443 146 T N 0.150 114.745 114.554 0.069 0.000 2.708 146 T HA -0.121 4.314 4.350 0.140 0.000 0.266 146 T C 1.494 176.231 174.700 0.061 0.000 1.037 146 T CA 1.555 63.692 62.100 0.061 0.000 1.146 146 T CB -0.435 68.472 68.868 0.066 0.000 0.865 146 T HN 0.440 nan 8.240 nan 0.000 0.435 147 D N 1.055 121.506 120.400 0.086 0.000 2.218 147 D HA -0.014 4.710 4.640 0.140 0.000 0.204 147 D C 2.072 178.409 176.300 0.060 0.000 0.976 147 D CA 0.757 54.808 54.000 0.086 0.000 0.853 147 D CB -0.258 40.627 40.800 0.142 0.000 0.939 147 D HN 0.255 nan 8.370 nan 0.000 0.481 148 S N -1.179 114.550 115.700 0.048 0.000 2.603 148 S HA 0.242 4.796 4.470 0.140 0.000 0.220 148 S C 1.553 176.168 174.600 0.025 0.000 0.967 148 S CA 0.607 58.824 58.200 0.029 0.000 0.920 148 S CB 0.615 63.824 63.200 0.015 0.000 0.773 148 S HN 0.454 nan 8.310 nan 0.000 0.529 149 G N 0.796 109.613 108.800 0.030 0.000 2.163 149 G HA2 -0.123 3.921 3.960 0.140 0.000 0.213 149 G HA3 -0.123 3.921 3.960 0.140 0.000 0.213 149 G C 0.084 174.999 174.900 0.026 0.000 0.991 149 G CA -0.181 44.934 45.100 0.025 0.000 0.653 149 G HN 0.784 nan 8.290 nan 0.000 0.518 150 A N -0.292 122.545 122.820 0.030 0.000 2.302 150 A HA 0.783 5.187 4.320 0.140 0.000 0.285 150 A C 0.281 177.886 177.584 0.034 0.000 1.105 150 A CA 0.130 52.186 52.037 0.032 0.000 0.816 150 A CB 0.963 19.983 19.000 0.033 0.000 1.067 150 A HN 0.706 nan 8.150 nan 0.000 0.489 151 K N 1.668 122.089 120.400 0.035 0.000 2.234 151 K HA 0.529 4.934 4.320 0.140 0.000 0.277 151 K C -1.092 175.533 176.600 0.042 0.000 1.038 151 K CA -0.008 56.300 56.287 0.034 0.000 0.888 151 K CB 0.637 33.154 32.500 0.029 0.000 1.091 151 K HN 0.367 nan 8.250 nan 0.000 0.467 152 V N 5.651 125.590 119.914 0.043 0.000 2.769 152 V HA 0.561 4.765 4.120 0.140 0.000 0.312 152 V C -0.090 176.033 176.094 0.048 0.000 1.058 152 V CA -0.931 61.397 62.300 0.046 0.000 0.952 152 V CB 1.760 33.610 31.823 0.045 0.000 1.019 152 V HN 0.685 nan 8.190 nan 0.000 0.445 153 I N 3.556 124.158 120.570 0.052 0.000 2.465 153 I HA 0.449 4.703 4.170 0.140 0.000 0.291 153 I C -1.210 174.928 176.117 0.035 0.000 1.014 153 I CA -0.646 60.688 61.300 0.057 0.000 1.093 153 I CB 1.927 39.977 38.000 0.084 0.000 1.267 153 I HN 0.374 nan 8.210 nan 0.000 0.431 154 L N 8.627 129.858 121.223 0.014 0.000 2.305 154 L HA 0.662 5.087 4.340 0.140 0.000 0.284 154 L C -0.569 176.281 176.870 -0.032 0.000 1.013 154 L CA -0.304 54.513 54.840 -0.039 0.000 0.819 154 L CB 1.181 43.176 42.059 -0.107 0.000 1.227 154 L HN 0.493 nan 8.230 nan 0.000 0.417 155 I N 1.243 121.794 120.570 -0.032 0.000 2.648 155 I HA 0.873 5.127 4.170 0.140 0.000 0.304 155 I C -0.964 175.130 176.117 -0.040 0.000 1.009 155 I CA -0.700 60.592 61.300 -0.014 0.000 1.114 155 I CB 2.112 40.112 38.000 -0.000 0.000 1.293 155 I HN 0.692 nan 8.210 nan 0.000 0.449 156 E N 3.370 123.559 120.200 -0.018 0.000 2.274 156 E HA 0.259 4.694 4.350 0.140 0.000 0.269 156 E C -0.136 176.467 176.600 0.005 0.000 0.891 156 E CA -0.836 55.554 56.400 -0.018 0.000 0.784 156 E CB 1.927 31.613 29.700 -0.023 0.000 1.225 156 E HN 0.747 nan 8.360 nan 0.000 0.412 157 K N 2.828 123.232 120.400 0.007 0.000 2.148 157 K HA 0.068 4.472 4.320 0.140 0.000 0.204 157 K C 0.304 176.929 176.600 0.043 0.000 1.050 157 K CA 0.580 56.874 56.287 0.012 0.000 0.942 157 K CB 0.056 32.561 32.500 0.008 0.000 0.724 157 K HN 0.348 nan 8.250 nan 0.000 0.446 158 E N 1.389 121.628 120.200 0.065 0.000 2.371 158 E HA 0.045 4.479 4.350 0.140 0.000 0.257 158 E C -1.781 174.864 176.600 0.074 0.000 1.134 158 E CA -2.152 54.315 56.400 0.111 0.000 0.919 158 E CB 0.511 30.281 29.700 0.117 0.000 1.025 158 E HN 0.038 nan 8.360 nan 0.000 0.438 159 P HA -0.044 nan 4.420 nan 0.000 0.229 159 P C 0.501 177.781 177.300 -0.032 0.000 1.160 159 P CA 0.718 63.855 63.100 0.061 0.000 0.777 159 P CB 0.214 31.976 31.700 0.104 0.000 0.814 160 V N -2.358 117.468 119.914 -0.146 0.000 2.864 160 V HA 0.549 4.753 4.120 0.140 0.000 0.314 160 V C 0.375 176.377 176.094 -0.153 0.000 1.073 160 V CA -1.862 60.321 62.300 -0.196 0.000 0.956 160 V CB 1.986 33.580 31.823 -0.382 0.000 1.023 160 V HN -0.017 nan 8.190 nan 0.000 0.435 161 I N 0.689 121.194 120.570 -0.110 0.000 3.211 161 I HA 0.827 5.081 4.170 0.140 0.000 0.297 161 I C 1.233 177.309 176.117 -0.068 0.000 1.095 161 I CA 0.337 61.632 61.300 -0.008 0.000 1.239 161 I CB 0.953 39.051 38.000 0.164 0.000 1.455 161 I HN 1.407 nan 8.210 nan 0.000 0.630 162 G N 0.996 109.837 108.800 0.069 0.000 2.195 162 G HA2 -0.050 3.994 3.960 0.140 0.000 0.246 162 G HA3 -0.050 3.994 3.960 0.140 0.000 0.246 162 G C 0.929 175.844 174.900 0.025 0.000 0.984 162 G CA 0.219 45.361 45.100 0.068 0.000 0.633 162 G HN 2.053 nan 8.290 nan 0.000 0.525 163 G N 0.787 109.583 108.800 -0.007 0.000 2.661 163 G HA2 -0.426 3.618 3.960 0.140 0.000 0.327 163 G HA3 -0.426 3.618 3.960 0.140 0.000 0.327 163 G C 0.942 175.849 174.900 0.012 0.000 1.320 163 G CA 1.063 46.170 45.100 0.012 0.000 0.997 163 G HN 0.996 nan 8.290 nan 0.000 0.543 164 N N 1.193 119.913 118.700 0.033 0.000 2.446 164 N HA 0.162 4.986 4.740 0.140 0.000 0.179 164 N C 2.416 177.962 175.510 0.060 0.000 1.054 164 N CA 1.369 54.444 53.050 0.042 0.000 0.905 164 N CB -0.316 38.186 38.487 0.024 0.000 0.973 164 N HN 0.749 nan 8.380 nan 0.000 0.448 165 A N 2.066 124.928 122.820 0.070 0.000 1.972 165 A HA -0.183 4.221 4.320 0.140 0.000 0.219 165 A C 2.045 179.679 177.584 0.083 0.000 1.169 165 A CA 1.324 53.415 52.037 0.090 0.000 0.635 165 A CB -0.367 18.700 19.000 0.112 0.000 0.810 165 A HN 0.474 nan 8.150 nan 0.000 0.446 166 K N -0.128 120.308 120.400 0.060 0.000 2.442 166 K HA 0.059 4.463 4.320 0.140 0.000 0.198 166 K C 1.235 177.900 176.600 0.109 0.000 1.042 166 K CA 1.303 57.627 56.287 0.061 0.000 0.958 166 K CB -0.361 32.130 32.500 -0.014 0.000 0.766 166 K HN 0.458 nan 8.250 nan 0.000 0.474 167 L N 0.849 122.136 121.223 0.106 0.000 2.477 167 L HA 0.227 4.651 4.340 0.140 0.000 0.220 167 L C 1.030 177.960 176.870 0.100 0.000 1.106 167 L CA -0.398 54.512 54.840 0.116 0.000 0.851 167 L CB -0.180 41.949 42.059 0.116 0.000 0.994 167 L HN 0.167 nan 8.230 nan 0.000 0.462 168 A N 0.288 123.172 122.820 0.106 0.000 2.561 168 A HA 0.347 4.751 4.320 0.140 0.000 0.234 168 A C 0.945 178.586 177.584 0.095 0.000 1.055 168 A CA 0.945 53.049 52.037 0.111 0.000 0.756 168 A CB 0.400 19.465 19.000 0.109 0.000 0.986 168 A HN 0.364 nan 8.150 nan 0.000 0.505 169 A N 2.402 125.279 122.820 0.095 0.000 1.989 169 A HA 0.472 4.876 4.320 0.140 0.000 0.201 169 A C 2.062 179.686 177.584 0.068 0.000 1.720 169 A CA 1.121 53.202 52.037 0.073 0.000 0.956 169 A CB -0.894 18.152 19.000 0.076 0.000 1.094 169 A HN 1.380 nan 8.150 nan 0.000 0.561 170 G N -0.388 108.458 108.800 0.077 0.000 2.440 170 G HA2 0.349 4.394 3.960 0.140 0.000 0.218 170 G HA3 0.349 4.394 3.960 0.140 0.000 0.218 170 G C 0.909 175.843 174.900 0.057 0.000 1.154 170 G CA 1.371 46.506 45.100 0.059 0.000 0.767 170 G HN 1.798 nan 8.290 nan 0.000 0.552 171 G N -1.764 107.081 108.800 0.076 0.000 2.369 171 G HA2 0.338 4.383 3.960 0.140 0.000 0.293 171 G HA3 0.338 4.383 3.960 0.140 0.000 0.293 171 G C -1.179 173.789 174.900 0.115 0.000 1.301 171 G CA -0.213 44.945 45.100 0.097 0.000 0.913 171 G HN 0.522 nan 8.290 nan 0.000 0.540 172 M N 1.460 121.154 119.600 0.157 0.000 2.078 172 M HA 0.440 5.004 4.480 0.140 0.000 0.320 172 M C -0.742 175.681 176.300 0.203 0.000 0.969 172 M CA -0.898 54.495 55.300 0.155 0.000 0.929 172 M CB 0.883 33.568 32.600 0.142 0.000 1.504 172 M HN 0.484 nan 8.290 nan 0.000 0.419 173 N N 3.493 122.295 118.700 0.169 0.000 2.513 173 N HA 0.638 5.463 4.740 0.140 0.000 0.268 173 N C -1.008 174.600 175.510 0.164 0.000 1.180 173 N CA 0.135 53.301 53.050 0.193 0.000 0.948 173 N CB 1.361 39.928 38.487 0.132 0.000 1.083 173 N HN 0.757 nan 8.380 nan 0.000 0.455 174 A N 0.166 123.110 122.820 0.208 0.000 2.599 174 A HA 0.807 5.211 4.320 0.140 0.000 0.294 174 A C -1.622 176.100 177.584 0.230 0.000 1.055 174 A CA -0.598 51.509 52.037 0.117 0.000 0.683 174 A CB 1.050 19.990 19.000 -0.100 0.000 1.278 174 A HN 0.706 nan 8.150 nan 0.000 0.412 175 A N 0.054 122.989 122.820 0.191 0.000 2.515 175 A HA 0.616 5.021 4.320 0.140 0.000 0.298 175 A C -0.672 177.074 177.584 0.270 0.000 1.059 175 A CA -0.474 51.711 52.037 0.246 0.000 0.698 175 A CB 0.394 19.496 19.000 0.171 0.000 1.289 175 A HN 1.983 nan 8.150 nan 0.000 0.404 176 W N 2.890 124.235 121.300 0.074 0.000 8.091 176 W HA -0.159 4.584 4.660 0.139 0.000 0.423 176 W C 0.974 177.535 176.519 0.070 0.000 1.780 176 W CA 1.571 58.958 57.345 0.069 0.000 1.277 176 W CB -1.193 28.297 29.460 0.050 0.000 2.950 176 W HN 0.914 nan 8.180 nan 0.000 1.666 177 T N -1.159 113.557 114.554 0.270 0.000 2.874 177 T HA 0.193 4.627 4.350 0.140 0.000 0.281 177 T C 1.152 175.824 174.700 -0.047 0.000 0.994 177 T CA -0.106 62.051 62.100 0.095 0.000 1.015 177 T CB 1.524 70.499 68.868 0.180 0.000 1.028 177 T HN 0.112 nan 8.240 nan 0.000 0.523 178 D N 0.617 120.985 120.400 -0.053 0.000 2.178 178 D HA -0.073 4.651 4.640 0.140 0.000 0.202 178 D C 2.089 178.381 176.300 -0.015 0.000 0.974 178 D CA 1.139 55.087 54.000 -0.087 0.000 0.841 178 D CB -0.189 40.572 40.800 -0.064 0.000 0.953 178 D HN 0.585 nan 8.370 nan 0.000 0.478 179 Q N 0.500 120.347 119.800 0.080 0.000 2.084 179 Q HA -0.087 4.337 4.340 0.140 0.000 0.202 179 Q C 2.173 178.232 176.000 0.098 0.000 0.978 179 Q CA 1.032 56.907 55.803 0.120 0.000 0.844 179 Q CB -0.170 28.716 28.738 0.246 0.000 0.898 179 Q HN 0.395 nan 8.270 nan 0.000 0.426 180 Q N 0.214 120.108 119.800 0.156 0.000 2.079 180 Q HA -0.136 4.288 4.340 0.140 0.000 0.200 180 Q C 1.879 177.956 176.000 0.129 0.000 0.974 180 Q CA 1.207 57.102 55.803 0.154 0.000 0.840 180 Q CB -0.013 28.926 28.738 0.334 0.000 0.898 180 Q HN 0.282 nan 8.270 nan 0.000 0.430 181 K N 0.230 120.649 120.400 0.031 0.000 2.097 181 K HA -0.103 4.301 4.320 0.140 0.000 0.206 181 K C 1.972 178.573 176.600 0.001 0.000 1.049 181 K CA 1.116 57.386 56.287 -0.029 0.000 0.933 181 K CB -0.124 32.216 32.500 -0.267 0.000 0.717 181 K HN 0.123 nan 8.250 nan 0.000 0.442 182 A N 1.163 123.981 122.820 -0.004 0.000 2.067 182 A HA -0.106 4.298 4.320 0.140 0.000 0.219 182 A C 1.401 178.995 177.584 0.017 0.000 1.158 182 A CA 1.346 53.385 52.037 0.003 0.000 0.661 182 A CB 0.016 19.017 19.000 0.001 0.000 0.801 182 A HN 0.018 nan 8.150 nan 0.000 0.452 183 K N -0.480 119.938 120.400 0.030 0.000 2.372 183 K HA 0.150 4.554 4.320 0.140 0.000 0.200 183 K C -0.054 176.574 176.600 0.047 0.000 1.022 183 K CA -0.103 56.201 56.287 0.028 0.000 1.125 183 K CB 0.409 32.917 32.500 0.014 0.000 0.855 183 K HN 0.347 nan 8.250 nan 0.000 0.524 184 K N 0.114 120.555 120.400 0.068 0.000 3.192 184 K HA -0.183 4.221 4.320 0.140 0.000 0.278 184 K C -0.225 176.448 176.600 0.121 0.000 1.164 184 K CA 0.445 56.786 56.287 0.090 0.000 0.816 184 K CB -2.301 30.235 32.500 0.059 0.000 1.256 184 K HN 0.242 nan 8.250 nan 0.000 0.497 185 I N 0.938 121.606 120.570 0.162 0.000 2.428 185 I HA 0.127 4.381 4.170 0.140 0.000 0.296 185 I C 0.752 177.050 176.117 0.301 0.000 0.985 185 I CA -0.299 61.100 61.300 0.166 0.000 1.260 185 I CB 1.651 39.730 38.000 0.132 0.000 1.389 185 I HN -0.121 nan 8.210 nan 0.000 0.484 186 T N 4.474 119.095 114.554 0.112 0.000 2.771 186 T HA 0.398 4.832 4.350 0.140 0.000 0.281 186 T C -0.736 173.707 174.700 -0.429 0.000 0.982 186 T CA -0.368 61.648 62.100 -0.141 0.000 0.978 186 T CB 1.095 69.873 68.868 -0.151 0.000 0.930 186 T HN 0.529 nan 8.240 nan 0.000 0.447 187 D N 0.798 120.592 120.400 -1.010 0.000 2.759 187 D HA 0.683 5.408 4.640 0.140 0.000 0.321 187 D C -1.279 174.602 176.300 -0.698 0.000 1.267 187 D CA -0.302 53.358 54.000 -0.567 0.000 0.933 187 D CB 2.136 42.836 40.800 -0.167 0.000 1.431 187 D HN 0.585 nan 8.370 nan 0.000 0.504 188 S N -1.043 114.506 115.700 -0.252 0.000 2.552 188 S HA 0.521 5.076 4.470 0.140 0.000 0.272 188 S C -2.583 172.035 174.600 0.029 0.000 1.150 188 S CA -0.896 57.246 58.200 -0.095 0.000 0.849 188 S CB 2.043 65.167 63.200 -0.126 0.000 1.113 188 S HN 0.199 nan 8.310 nan 0.000 0.458 189 P HA -0.051 nan 4.420 nan 0.000 0.216 189 P C 0.971 178.337 177.300 0.110 0.000 1.150 189 P CA 1.392 64.558 63.100 0.109 0.000 0.837 189 P CB 0.019 31.781 31.700 0.104 0.000 0.786 190 E N -0.592 119.644 120.200 0.060 0.000 2.058 190 E HA -0.165 4.269 4.350 0.140 0.000 0.194 190 E C 1.868 178.534 176.600 0.110 0.000 0.997 190 E CA 0.861 57.294 56.400 0.054 0.000 0.801 190 E CB -1.270 28.427 29.700 -0.005 0.000 0.746 190 E HN 0.125 nan 8.360 nan 0.000 0.450 191 L N 0.191 121.447 121.223 0.054 0.000 2.093 191 L HA -0.023 4.401 4.340 0.140 0.000 0.208 191 L C 2.142 179.057 176.870 0.074 0.000 1.085 191 L CA 1.602 56.469 54.840 0.045 0.000 0.755 191 L CB -0.340 41.709 42.059 -0.016 0.000 0.904 191 L HN 0.229 nan 8.230 nan 0.000 0.435 192 M N -1.897 117.758 119.600 0.092 0.000 2.132 192 M HA -0.230 4.334 4.480 0.140 0.000 0.263 192 M C 2.232 178.604 176.300 0.121 0.000 1.065 192 M CA 1.974 57.332 55.300 0.098 0.000 1.122 192 M CB -0.347 32.321 32.600 0.114 0.000 1.365 192 M HN 0.318 nan 8.290 nan 0.000 0.411 193 F N 1.524 121.490 119.950 0.026 0.000 2.065 193 F HA -0.282 4.332 4.527 0.144 0.000 0.298 193 F C 2.419 178.228 175.800 0.014 0.000 1.112 193 F CA 2.549 60.563 58.000 0.023 0.000 1.212 193 F CB -0.690 38.323 39.000 0.022 0.000 0.975 193 F HN 0.343 nan 8.300 nan 0.000 0.476 194 E N 0.169 120.530 120.200 0.267 0.000 2.070 194 E HA -0.285 4.149 4.350 0.140 0.000 0.197 194 E C 1.859 178.450 176.600 -0.015 0.000 1.004 194 E CA 1.993 58.469 56.400 0.127 0.000 0.805 194 E CB -0.404 29.371 29.700 0.126 0.000 0.744 194 E HN 0.452 nan 8.360 nan 0.000 0.451 195 D N -0.150 120.247 120.400 -0.004 0.000 2.104 195 D HA -0.128 4.597 4.640 0.140 0.000 0.194 195 D C 2.003 178.262 176.300 -0.068 0.000 0.994 195 D CA 1.834 55.818 54.000 -0.027 0.000 0.830 195 D CB -0.666 40.130 40.800 -0.007 0.000 0.959 195 D HN 0.226 nan 8.370 nan 0.000 0.452 196 T N 1.144 115.640 114.554 -0.097 0.000 2.708 196 T HA -0.134 4.300 4.350 0.140 0.000 0.266 196 T C 1.975 176.560 174.700 -0.191 0.000 1.037 196 T CA 1.011 63.036 62.100 -0.125 0.000 1.146 196 T CB -0.079 68.710 68.868 -0.132 0.000 0.865 196 T HN 0.072 nan 8.240 nan 0.000 0.435 197 M N 1.239 120.647 119.600 -0.321 0.000 2.086 197 M HA -0.057 4.508 4.480 0.140 0.000 0.261 197 M C 2.318 178.522 176.300 -0.160 0.000 1.067 197 M CA 1.610 56.730 55.300 -0.300 0.000 1.116 197 M CB -1.039 31.334 32.600 -0.379 0.000 1.348 197 M HN 0.228 nan 8.290 nan 0.000 0.407 198 K N 0.323 120.653 120.400 -0.116 0.000 2.097 198 K HA -0.043 4.361 4.320 0.140 0.000 0.205 198 K C 1.982 178.539 176.600 -0.073 0.000 1.050 198 K CA 1.851 58.094 56.287 -0.072 0.000 0.938 198 K CB -0.829 31.645 32.500 -0.044 0.000 0.718 198 K HN 0.261 nan 8.250 nan 0.000 0.442 199 G N -0.135 108.618 108.800 -0.078 0.000 2.422 199 G HA2 -0.163 3.882 3.960 0.140 0.000 0.218 199 G HA3 -0.163 3.882 3.960 0.140 0.000 0.218 199 G C 1.393 176.241 174.900 -0.087 0.000 1.146 199 G CA 0.569 45.626 45.100 -0.072 0.000 0.769 199 G HN 0.478 nan 8.290 nan 0.000 0.547 200 G N -0.810 107.928 108.800 -0.103 0.000 3.262 200 G HA2 0.325 4.369 3.960 0.140 0.000 0.228 200 G HA3 0.325 4.369 3.960 0.140 0.000 0.228 200 G C 0.528 175.333 174.900 -0.158 0.000 1.197 200 G CA 0.231 45.252 45.100 -0.132 0.000 0.819 200 G HN 0.477 nan 8.290 nan 0.000 0.531 201 Q N -0.205 119.524 119.800 -0.117 0.000 2.481 201 Q HA -0.213 4.211 4.340 0.140 0.000 0.272 201 Q C 0.512 176.461 176.000 -0.084 0.000 1.157 201 Q CA 0.470 56.217 55.803 -0.093 0.000 0.935 201 Q CB -1.570 27.108 28.738 -0.099 0.000 1.338 201 Q HN 0.615 nan 8.270 nan 0.000 0.494 202 N N -1.500 117.147 118.700 -0.089 0.000 2.708 202 N HA -0.237 4.588 4.740 0.140 0.000 0.251 202 N C 0.305 175.776 175.510 -0.066 0.000 1.123 202 N CA 1.301 54.307 53.050 -0.072 0.000 0.739 202 N CB -0.544 37.922 38.487 -0.036 0.000 1.113 202 N HN 0.398 nan 8.380 nan 0.000 0.561 203 I N 0.434 120.945 120.570 -0.098 0.000 2.852 203 I HA -0.010 4.244 4.170 0.140 0.000 0.264 203 I C 1.070 177.147 176.117 -0.068 0.000 1.179 203 I CA 0.422 61.674 61.300 -0.080 0.000 1.480 203 I CB -0.609 37.293 38.000 -0.163 0.000 1.111 203 I HN 0.142 nan 8.210 nan 0.000 0.441 204 N N 2.887 121.528 118.700 -0.098 0.000 2.353 204 N HA -0.108 4.716 4.740 0.140 0.000 0.248 204 N C 0.125 175.600 175.510 -0.058 0.000 1.240 204 N CA 0.205 53.199 53.050 -0.095 0.000 0.862 204 N CB 0.614 39.014 38.487 -0.144 0.000 1.086 204 N HN 0.108 nan 8.380 nan 0.000 0.453 205 D N 2.100 122.474 120.400 -0.043 0.000 2.358 205 D HA 0.080 4.804 4.640 0.140 0.000 0.258 205 D C -1.602 174.713 176.300 0.025 0.000 1.223 205 D CA -2.080 51.919 54.000 -0.003 0.000 0.886 205 D CB 1.051 41.848 40.800 -0.005 0.000 1.120 205 D HN 0.284 nan 8.370 nan 0.000 0.482 206 P HA -0.089 nan 4.420 nan 0.000 0.218 206 P C 0.941 178.380 177.300 0.231 0.000 1.149 206 P CA 1.135 64.353 63.100 0.195 0.000 0.817 206 P CB 0.146 31.983 31.700 0.228 0.000 0.785 207 A N -0.365 122.536 122.820 0.135 0.000 1.930 207 A HA -0.115 4.289 4.320 0.140 0.000 0.217 207 A C 2.254 179.919 177.584 0.134 0.000 1.175 207 A CA 1.216 53.324 52.037 0.117 0.000 0.627 207 A CB -1.539 17.508 19.000 0.079 0.000 0.815 207 A HN 0.112 nan 8.150 nan 0.000 0.443 208 L N -0.470 120.827 121.223 0.123 0.000 2.056 208 L HA -0.135 4.290 4.340 0.140 0.000 0.207 208 L C 2.436 179.417 176.870 0.185 0.000 1.078 208 L CA 1.009 55.952 54.840 0.170 0.000 0.749 208 L CB -0.582 41.497 42.059 0.033 0.000 0.901 208 L HN 0.234 nan 8.230 nan 0.000 0.433 209 V N 0.157 120.142 119.914 0.118 0.000 2.626 209 V HA -0.266 3.938 4.120 0.140 0.000 0.252 209 V C 2.530 178.812 176.094 0.314 0.000 1.067 209 V CA 1.646 64.008 62.300 0.102 0.000 1.081 209 V CB -0.614 31.110 31.823 -0.165 0.000 0.686 209 V HN 0.464 nan 8.190 nan 0.000 0.468 210 K N 0.208 120.833 120.400 0.375 0.000 2.097 210 K HA -0.127 4.277 4.320 0.140 0.000 0.205 210 K C 2.068 178.747 176.600 0.133 0.000 1.050 210 K CA 1.370 57.816 56.287 0.266 0.000 0.938 210 K CB -0.077 32.495 32.500 0.120 0.000 0.718 210 K HN 0.338 nan 8.250 nan 0.000 0.442 211 V N 1.805 121.743 119.914 0.040 0.000 2.307 211 V HA -0.248 3.956 4.120 0.140 0.000 0.245 211 V C 2.353 178.318 176.094 -0.215 0.000 1.045 211 V CA 1.513 63.659 62.300 -0.257 0.000 1.024 211 V CB -0.427 31.125 31.823 -0.450 0.000 0.651 211 V HN 0.346 nan 8.190 nan 0.000 0.449 212 L N 0.976 122.208 121.223 0.015 0.000 1.990 212 L HA -0.222 4.202 4.340 0.140 0.000 0.213 212 L C 2.726 179.668 176.870 0.119 0.000 1.072 212 L CA 2.798 57.701 54.840 0.106 0.000 0.755 212 L CB -0.678 41.490 42.059 0.182 0.000 0.889 212 L HN 0.542 nan 8.230 nan 0.000 0.432 213 S N -1.712 114.085 115.700 0.161 0.000 2.357 213 S HA -0.155 4.399 4.470 0.140 0.000 0.221 213 S C 2.106 176.799 174.600 0.154 0.000 1.031 213 S CA 1.019 59.322 58.200 0.173 0.000 0.982 213 S CB -1.133 62.213 63.200 0.242 0.000 0.853 213 S HN 0.652 nan 8.310 nan 0.000 0.458 214 S N 1.545 117.342 115.700 0.161 0.000 2.402 214 S HA -0.110 4.444 4.470 0.140 0.000 0.229 214 S C 1.677 176.380 174.600 0.172 0.000 1.021 214 S CA 0.899 59.194 58.200 0.157 0.000 0.974 214 S CB -1.127 62.166 63.200 0.155 0.000 0.800 214 S HN 0.776 nan 8.310 nan 0.000 0.484 215 H N 1.315 120.366 119.070 -0.031 0.000 2.548 215 H HA 0.148 4.788 4.556 0.141 0.000 0.265 215 H C 2.530 177.839 175.328 -0.031 0.000 0.969 215 H CA 0.591 56.601 56.048 -0.064 0.000 1.155 215 H CB 0.139 29.813 29.762 -0.146 0.000 1.394 215 H HN 0.712 nan 8.280 nan 0.000 0.570 216 S N 1.508 117.284 115.700 0.127 0.000 2.359 216 S HA -0.253 4.302 4.470 0.140 0.000 0.224 216 S C 2.070 176.701 174.600 0.051 0.000 1.035 216 S CA 1.505 59.760 58.200 0.091 0.000 1.018 216 S CB -0.175 63.087 63.200 0.103 0.000 0.876 216 S HN 0.389 nan 8.310 nan 0.000 0.448 217 K N 1.164 121.594 120.400 0.051 0.000 2.026 217 K HA -0.183 4.221 4.320 0.140 0.000 0.208 217 K C 1.658 178.268 176.600 0.018 0.000 1.048 217 K CA 1.864 58.166 56.287 0.025 0.000 0.929 217 K CB -0.453 32.074 32.500 0.046 0.000 0.713 217 K HN 0.302 nan 8.250 nan 0.000 0.439 218 D N 0.312 120.717 120.400 0.008 0.000 2.123 218 D HA -0.126 4.598 4.640 0.140 0.000 0.196 218 D C 1.993 178.328 176.300 0.058 0.000 0.992 218 D CA 1.308 55.305 54.000 -0.004 0.000 0.833 218 D CB -0.241 40.503 40.800 -0.093 0.000 0.954 218 D HN 0.183 nan 8.370 nan 0.000 0.455 219 S N -0.177 115.563 115.700 0.067 0.000 2.382 219 S HA -0.088 4.466 4.470 0.140 0.000 0.228 219 S C 2.300 177.011 174.600 0.184 0.000 1.027 219 S CA 0.397 58.690 58.200 0.155 0.000 0.991 219 S CB -0.111 63.164 63.200 0.126 0.000 0.823 219 S HN 0.087 nan 8.310 nan 0.000 0.469 220 V N 2.454 122.411 119.914 0.072 0.000 2.307 220 V HA -0.171 4.033 4.120 0.140 0.000 0.245 220 V C 2.082 178.215 176.094 0.066 0.000 1.045 220 V CA 1.753 64.064 62.300 0.019 0.000 1.024 220 V CB -0.681 31.060 31.823 -0.138 0.000 0.651 220 V HN 0.377 nan 8.190 nan 0.000 0.449 221 D N -1.190 119.256 120.400 0.077 0.000 2.123 221 D HA -0.238 4.486 4.640 0.140 0.000 0.196 221 D C 1.716 178.108 176.300 0.152 0.000 0.992 221 D CA 1.480 55.534 54.000 0.090 0.000 0.833 221 D CB -0.290 40.553 40.800 0.071 0.000 0.954 221 D HN 0.615 nan 8.370 nan 0.000 0.455 222 W N 1.196 122.488 121.300 -0.012 0.000 2.355 222 W HA -0.146 4.597 4.660 0.138 0.000 0.309 222 W C 2.191 178.709 176.519 -0.002 0.000 1.206 222 W CA 1.144 58.485 57.345 -0.006 0.000 1.284 222 W CB -0.376 29.083 29.460 -0.001 0.000 1.145 222 W HN -0.147 nan 8.180 nan 0.000 0.502 223 M N -0.271 119.367 119.600 0.064 0.000 2.086 223 M HA -0.180 4.384 4.480 0.140 0.000 0.261 223 M C 1.871 178.110 176.300 -0.102 0.000 1.067 223 M CA 2.243 57.473 55.300 -0.117 0.000 1.116 223 M CB -1.972 30.634 32.600 0.010 0.000 1.348 223 M HN -0.066 nan 8.290 nan 0.000 0.407 224 T N 1.205 115.751 114.554 -0.013 0.000 2.746 224 T HA -0.073 4.362 4.350 0.140 0.000 0.267 224 T C 1.879 176.562 174.700 -0.029 0.000 1.039 224 T CA 1.645 63.745 62.100 0.000 0.000 1.142 224 T CB -0.368 68.518 68.868 0.029 0.000 0.866 224 T HN 0.499 nan 8.240 nan 0.000 0.444 225 A N 1.296 124.095 122.820 -0.036 0.000 1.978 225 A HA -0.014 4.390 4.320 0.140 0.000 0.220 225 A C 2.203 179.724 177.584 -0.106 0.000 1.170 225 A CA 1.331 53.340 52.037 -0.047 0.000 0.636 225 A CB -0.642 18.352 19.000 -0.009 0.000 0.810 225 A HN 0.474 nan 8.150 nan 0.000 0.448 226 M N -1.638 117.844 119.600 -0.197 0.000 2.659 226 M HA 0.115 4.680 4.480 0.140 0.000 0.243 226 M C 1.331 177.531 176.300 -0.167 0.000 1.111 226 M CA 0.935 56.092 55.300 -0.239 0.000 1.070 226 M CB 0.209 32.558 32.600 -0.417 0.000 1.525 226 M HN 0.665 nan 8.290 nan 0.000 0.517 227 G N 0.063 108.799 108.800 -0.108 0.000 2.205 227 G HA2 -0.089 3.955 3.960 0.140 0.000 0.180 227 G HA3 -0.089 3.955 3.960 0.140 0.000 0.180 227 G C 0.076 174.964 174.900 -0.019 0.000 1.004 227 G CA -0.166 44.897 45.100 -0.062 0.000 0.670 227 G HN 0.605 nan 8.290 nan 0.000 0.496 228 A N 0.171 122.976 122.820 -0.026 0.000 2.371 228 A HA 0.581 4.985 4.320 0.140 0.000 0.257 228 A C -0.071 177.640 177.584 0.213 0.000 1.089 228 A CA 0.456 52.562 52.037 0.114 0.000 0.794 228 A CB 0.704 19.741 19.000 0.062 0.000 1.029 228 A HN 0.384 nan 8.150 nan 0.000 0.488 229 D N 1.914 122.546 120.400 0.388 0.000 2.454 229 D HA 0.425 5.150 4.640 0.140 0.000 0.225 229 D C -0.430 175.915 176.300 0.075 0.000 1.081 229 D CA -0.057 54.005 54.000 0.104 0.000 0.864 229 D CB 0.362 41.124 40.800 -0.062 0.000 1.040 229 D HN 0.334 nan 8.370 nan 0.000 0.517 230 L N 3.499 124.785 121.223 0.105 0.000 3.218 230 L HA 0.136 4.560 4.340 0.140 0.000 0.279 230 L C 1.757 178.730 176.870 0.173 0.000 1.287 230 L CA -0.064 54.864 54.840 0.146 0.000 1.024 230 L CB 0.566 42.719 42.059 0.157 0.000 1.409 230 L HN 0.398 nan 8.230 nan 0.000 0.580 231 T N -5.241 109.366 114.554 0.087 0.000 3.067 231 T HA -0.042 4.393 4.350 0.140 0.000 0.261 231 T C 0.565 175.279 174.700 0.023 0.000 1.110 231 T CA 0.042 62.181 62.100 0.065 0.000 1.113 231 T CB -0.010 68.877 68.868 0.030 0.000 0.917 231 T HN 0.150 nan 8.240 nan 0.000 0.499 232 D N 1.227 121.630 120.400 0.005 0.000 2.249 232 D HA 0.402 5.126 4.640 0.140 0.000 0.246 232 D C -0.949 175.308 176.300 -0.070 0.000 1.114 232 D CA -0.429 53.554 54.000 -0.029 0.000 0.854 232 D CB 1.280 42.062 40.800 -0.030 0.000 1.132 232 D HN 0.051 nan 8.370 nan 0.000 0.461 233 V N 3.917 123.763 119.914 -0.114 0.000 2.378 233 V HA 0.752 4.957 4.120 0.140 0.000 0.288 233 V C 0.949 176.974 176.094 -0.115 0.000 1.016 233 V CA -0.644 61.527 62.300 -0.214 0.000 0.840 233 V CB 1.189 32.812 31.823 -0.333 0.000 0.994 233 V HN 0.638 nan 8.190 nan 0.000 0.431 234 G N 3.296 112.045 108.800 -0.084 0.000 2.820 234 G HA2 0.720 4.764 3.960 0.140 0.000 0.291 234 G HA3 0.720 4.764 3.960 0.140 0.000 0.291 234 G C -0.983 173.898 174.900 -0.032 0.000 1.323 234 G CA -0.862 44.212 45.100 -0.045 0.000 1.055 234 G HN 0.551 nan 8.290 nan 0.000 0.520 235 M N 0.458 120.047 119.600 -0.019 0.000 2.404 235 M HA 0.713 5.277 4.480 0.140 0.000 0.338 235 M C -0.578 175.715 176.300 -0.012 0.000 1.150 235 M CA -0.537 54.756 55.300 -0.012 0.000 1.016 235 M CB 1.458 34.054 32.600 -0.008 0.000 1.672 235 M HN 0.352 nan 8.290 nan 0.000 0.448 236 M N 1.988 121.581 119.600 -0.013 0.000 2.691 236 M HA 0.546 5.110 4.480 0.140 0.000 0.293 236 M C 0.223 176.502 176.300 -0.034 0.000 1.259 236 M CA -0.778 54.508 55.300 -0.024 0.000 0.827 236 M CB 1.417 34.004 32.600 -0.021 0.000 1.753 236 M HN 0.852 nan 8.290 nan 0.000 0.465 237 G N -0.353 108.414 108.800 -0.056 0.000 2.484 237 G HA2 0.376 4.420 3.960 0.140 0.000 0.235 237 G HA3 0.376 4.420 3.960 0.140 0.000 0.235 237 G C 0.856 175.725 174.900 -0.051 0.000 1.282 237 G CA 0.481 45.545 45.100 -0.060 0.000 0.857 237 G HN 1.170 nan 8.290 nan 0.000 0.571 238 G N -0.404 108.371 108.800 -0.041 0.000 2.168 238 G HA2 0.165 4.209 3.960 0.140 0.000 0.257 238 G HA3 0.165 4.209 3.960 0.140 0.000 0.257 238 G C 0.497 175.382 174.900 -0.025 0.000 0.997 238 G CA 0.710 45.789 45.100 -0.035 0.000 0.708 238 G HN 1.923 nan 8.290 nan 0.000 0.520 239 A N -0.458 122.352 122.820 -0.017 0.000 2.324 239 A HA 0.850 5.254 4.320 0.140 0.000 0.330 239 A C 1.251 178.831 177.584 -0.007 0.000 1.165 239 A CA 0.809 52.842 52.037 -0.007 0.000 0.813 239 A CB 1.222 20.222 19.000 0.000 0.000 1.197 239 A HN 0.702 nan 8.150 nan 0.000 0.484 240 S N -0.234 115.463 115.700 -0.006 0.000 2.453 240 S HA 0.118 4.672 4.470 0.140 0.000 0.231 240 S C 0.834 175.427 174.600 -0.012 0.000 1.005 240 S CA 1.235 59.429 58.200 -0.010 0.000 0.949 240 S CB -0.599 62.593 63.200 -0.014 0.000 0.774 240 S HN 1.380 nan 8.310 nan 0.000 0.510 241 V N -1.441 118.468 119.914 -0.009 0.000 3.202 241 V HA 0.579 4.783 4.120 0.140 0.000 0.306 241 V C -1.510 174.584 176.094 0.000 0.000 1.283 241 V CA -1.677 60.617 62.300 -0.008 0.000 1.065 241 V CB 1.114 32.926 31.823 -0.018 0.000 1.079 241 V HN -0.152 nan 8.190 nan 0.000 0.448 242 N N 2.112 120.811 118.700 -0.002 0.000 2.452 242 N HA 0.445 5.269 4.740 0.140 0.000 0.266 242 N C 0.589 176.092 175.510 -0.011 0.000 1.209 242 N CA 0.414 53.457 53.050 -0.012 0.000 0.929 242 N CB 0.311 38.784 38.487 -0.024 0.000 1.063 242 N HN 0.869 nan 8.380 nan 0.000 0.472 243 R N 0.336 120.832 120.500 -0.006 0.000 2.478 243 R HA 0.361 4.785 4.340 0.140 0.000 0.377 243 R C -0.762 175.590 176.300 0.088 0.000 0.853 243 R CA -0.466 55.656 56.100 0.037 0.000 1.113 243 R CB -0.127 30.249 30.300 0.126 0.000 1.725 243 R HN 0.296 nan 8.270 nan 0.000 0.524 244 A N 2.223 125.052 122.820 0.015 0.000 2.316 244 A HA 0.349 4.753 4.320 0.140 0.000 0.311 244 A C -0.700 176.903 177.584 0.032 0.000 1.339 244 A CA -0.469 51.615 52.037 0.079 0.000 0.960 244 A CB -0.170 18.856 19.000 0.044 0.000 1.152 244 A HN 0.386 nan 8.150 nan 0.000 0.547 245 H N 2.904 122.010 119.070 0.059 0.000 2.525 245 H HA 0.564 5.204 4.556 0.139 0.000 0.339 245 H C 0.364 175.723 175.328 0.051 0.000 1.109 245 H CA -0.022 56.059 56.048 0.056 0.000 1.352 245 H CB 1.097 30.902 29.762 0.071 0.000 1.461 245 H HN 0.856 nan 8.280 nan 0.000 0.533 246 R N 1.339 121.913 120.500 0.124 0.000 2.741 246 R HA 0.357 4.781 4.340 0.140 0.000 0.274 246 R C -3.660 172.642 176.300 0.003 0.000 1.029 246 R CA -2.119 54.022 56.100 0.068 0.000 0.880 246 R CB 0.409 30.731 30.300 0.037 0.000 1.264 246 R HN 0.257 nan 8.270 nan 0.000 0.465 247 P HA 0.050 nan 4.420 nan 0.000 0.269 247 P C -0.434 176.807 177.300 -0.098 0.000 1.215 247 P CA 0.209 63.204 63.100 -0.175 0.000 0.780 247 P CB 0.317 31.810 31.700 -0.344 0.000 0.898 248 T N 2.101 116.602 114.554 -0.088 0.000 2.867 248 T HA 0.200 4.634 4.350 0.140 0.000 0.290 248 T C 1.474 176.140 174.700 -0.056 0.000 1.025 248 T CA 1.814 63.880 62.100 -0.056 0.000 1.146 248 T CB -0.744 68.095 68.868 -0.048 0.000 1.024 248 T HN 0.854 nan 8.240 nan 0.000 0.519 249 G N 2.246 111.021 108.800 -0.043 0.000 2.217 249 G HA2 -0.015 4.029 3.960 0.140 0.000 0.246 249 G HA3 -0.015 4.029 3.960 0.140 0.000 0.246 249 G C 0.897 175.768 174.900 -0.048 0.000 0.990 249 G CA 0.263 45.337 45.100 -0.043 0.000 0.627 249 G HN 2.072 nan 8.290 nan 0.000 0.522 250 G N -0.722 108.048 108.800 -0.050 0.000 2.140 250 G HA2 0.308 4.352 3.960 0.140 0.000 0.211 250 G HA3 0.308 4.352 3.960 0.140 0.000 0.211 250 G C 0.720 175.587 174.900 -0.055 0.000 1.013 250 G CA 0.946 46.018 45.100 -0.048 0.000 0.705 250 G HN 2.259 nan 8.290 nan 0.000 0.508 251 A N -0.075 122.708 122.820 -0.062 0.000 2.386 251 A HA 0.730 5.134 4.320 0.140 0.000 0.246 251 A C 1.376 178.937 177.584 -0.038 0.000 1.089 251 A CA 0.684 52.684 52.037 -0.063 0.000 0.790 251 A CB 0.241 19.196 19.000 -0.074 0.000 1.042 251 A HN 1.905 nan 8.150 nan 0.000 0.497 252 G N -0.694 108.091 108.800 -0.024 0.000 2.340 252 G HA2 0.327 4.371 3.960 0.140 0.000 0.245 252 G HA3 0.327 4.371 3.960 0.140 0.000 0.245 252 G C 0.826 175.759 174.900 0.055 0.000 1.294 252 G CA 0.281 45.389 45.100 0.014 0.000 0.896 252 G HN 1.188 nan 8.290 nan 0.000 0.522 253 V N 3.427 123.387 119.914 0.075 0.000 2.427 253 V HA -0.024 4.180 4.120 0.140 0.000 0.248 253 V C 2.529 178.712 176.094 0.148 0.000 1.051 253 V CA 2.876 65.248 62.300 0.120 0.000 1.048 253 V CB -0.693 31.201 31.823 0.118 0.000 0.666 253 V HN 0.789 nan 8.190 nan 0.000 0.456 254 G N -0.535 108.336 108.800 0.118 0.000 2.453 254 G HA2 -0.203 3.841 3.960 0.140 0.000 0.215 254 G HA3 -0.203 3.841 3.960 0.140 0.000 0.215 254 G C 1.777 176.739 174.900 0.104 0.000 1.201 254 G CA 0.956 46.122 45.100 0.110 0.000 0.784 254 G HN 0.712 nan 8.290 nan 0.000 0.545 255 A N -0.250 122.641 122.820 0.119 0.000 1.972 255 A HA -0.092 4.312 4.320 0.140 0.000 0.219 255 A C 2.103 179.749 177.584 0.103 0.000 1.169 255 A CA 1.880 53.987 52.037 0.116 0.000 0.635 255 A CB -0.789 18.308 19.000 0.160 0.000 0.810 255 A HN 0.597 nan 8.150 nan 0.000 0.446 256 H N -0.455 118.634 119.070 0.031 0.000 2.299 256 H HA -0.081 4.559 4.556 0.139 0.000 0.302 256 H C 2.050 177.377 175.328 -0.003 0.000 1.078 256 H CA 1.959 58.016 56.048 0.014 0.000 1.323 256 H CB 0.018 29.791 29.762 0.018 0.000 1.381 256 H HN 0.220 nan 8.280 nan 0.000 0.498 257 V N 0.818 120.699 119.914 -0.055 0.000 2.332 257 V HA -0.230 3.975 4.120 0.140 0.000 0.248 257 V C 2.866 178.873 176.094 -0.146 0.000 1.055 257 V CA 1.468 63.694 62.300 -0.123 0.000 1.038 257 V CB -0.407 31.432 31.823 0.026 0.000 0.651 257 V HN 0.276 nan 8.190 nan 0.000 0.450 258 V N -0.444 119.421 119.914 -0.081 0.000 2.427 258 V HA -0.268 3.937 4.120 0.140 0.000 0.248 258 V C 2.391 178.355 176.094 -0.216 0.000 1.051 258 V CA 2.060 64.284 62.300 -0.127 0.000 1.048 258 V CB -0.604 31.197 31.823 -0.036 0.000 0.666 258 V HN 0.581 nan 8.190 nan 0.000 0.456 259 Q N 0.271 119.978 119.800 -0.156 0.000 2.084 259 Q HA -0.150 4.274 4.340 0.140 0.000 0.202 259 Q C 2.059 177.966 176.000 -0.156 0.000 0.978 259 Q CA 2.097 57.828 55.803 -0.121 0.000 0.844 259 Q CB -0.507 28.192 28.738 -0.065 0.000 0.898 259 Q HN 0.427 nan 8.270 nan 0.000 0.426 260 V N 0.393 120.145 119.914 -0.269 0.000 2.343 260 V HA -0.255 3.949 4.120 0.140 0.000 0.247 260 V C 2.280 178.207 176.094 -0.278 0.000 1.051 260 V CA 1.761 63.892 62.300 -0.282 0.000 1.036 260 V CB -0.549 31.046 31.823 -0.381 0.000 0.654 260 V HN 0.383 nan 8.190 nan 0.000 0.451 261 L N -1.328 119.701 121.223 -0.325 0.000 2.046 261 L HA -0.209 4.216 4.340 0.140 0.000 0.208 261 L C 2.482 179.029 176.870 -0.538 0.000 1.077 261 L CA 2.046 56.652 54.840 -0.390 0.000 0.747 261 L CB -0.761 41.082 42.059 -0.360 0.000 0.896 261 L HN 0.421 nan 8.230 nan 0.000 0.432 262 Y N 1.199 121.006 120.300 -0.823 0.000 2.145 262 Y HA -0.300 4.334 4.550 0.141 0.000 0.286 262 Y C 2.312 178.052 175.900 -0.267 0.000 1.145 262 Y CA 1.822 59.517 58.100 -0.675 0.000 1.148 262 Y CB -0.305 37.861 38.460 -0.491 0.000 0.981 262 Y HN 0.194 nan 8.280 nan 0.000 0.507 263 D N 0.026 120.288 120.400 -0.229 0.000 2.123 263 D HA -0.218 4.506 4.640 0.140 0.000 0.196 263 D C 1.813 177.966 176.300 -0.246 0.000 0.992 263 D CA 1.469 55.328 54.000 -0.236 0.000 0.833 263 D CB -0.463 40.277 40.800 -0.100 0.000 0.954 263 D HN 0.511 nan 8.370 nan 0.000 0.455 264 N N 0.328 118.893 118.700 -0.224 0.000 2.188 264 N HA -0.093 4.731 4.740 0.140 0.000 0.184 264 N C 1.745 177.172 175.510 -0.138 0.000 1.018 264 N CA 0.989 53.931 53.050 -0.180 0.000 0.858 264 N CB 0.081 38.443 38.487 -0.208 0.000 0.989 264 N HN 0.097 nan 8.380 nan 0.000 0.426 265 A N 0.934 123.672 122.820 -0.136 0.000 1.898 265 A HA -0.052 4.353 4.320 0.140 0.000 0.216 265 A C 2.514 180.033 177.584 -0.109 0.000 1.181 265 A CA 0.997 53.016 52.037 -0.030 0.000 0.620 265 A CB -0.695 18.400 19.000 0.159 0.000 0.819 265 A HN 0.078 nan 8.150 nan 0.000 0.442 266 V N 0.585 120.339 119.914 -0.267 0.000 2.343 266 V HA -0.280 3.924 4.120 0.140 0.000 0.247 266 V C 2.547 178.556 176.094 -0.141 0.000 1.051 266 V CA 2.357 64.504 62.300 -0.256 0.000 1.036 266 V CB -0.674 30.890 31.823 -0.431 0.000 0.654 266 V HN 0.718 nan 8.190 nan 0.000 0.451 267 K N 0.299 120.619 120.400 -0.133 0.000 2.152 267 K HA -0.179 4.226 4.320 0.140 0.000 0.206 267 K C 2.051 178.619 176.600 -0.053 0.000 1.048 267 K CA 1.505 57.742 56.287 -0.083 0.000 0.933 267 K CB -0.069 32.380 32.500 -0.085 0.000 0.721 267 K HN 0.384 nan 8.250 nan 0.000 0.447 268 R N 0.187 120.660 120.500 -0.046 0.000 2.317 268 R HA 0.110 4.534 4.340 0.140 0.000 0.208 268 R C -0.318 175.977 176.300 -0.009 0.000 0.914 268 R CA 0.404 56.494 56.100 -0.018 0.000 1.060 268 R CB -0.083 30.217 30.300 -0.001 0.000 1.015 268 R HN 0.363 nan 8.270 nan 0.000 0.498 269 N N 0.720 119.407 118.700 -0.022 0.000 2.740 269 N HA -0.186 4.639 4.740 0.140 0.000 0.248 269 N C -0.843 174.673 175.510 0.009 0.000 1.062 269 N CA 0.316 53.361 53.050 -0.009 0.000 0.704 269 N CB -1.180 37.306 38.487 -0.003 0.000 0.968 269 N HN 0.266 nan 8.380 nan 0.000 0.547 270 I N 0.437 121.016 120.570 0.015 0.000 2.556 270 I HA -0.021 4.234 4.170 0.140 0.000 0.284 270 I C 0.837 176.981 176.117 0.044 0.000 1.114 270 I CA -0.032 61.290 61.300 0.038 0.000 1.418 270 I CB 0.351 38.387 38.000 0.061 0.000 1.394 270 I HN 0.157 nan 8.210 nan 0.000 0.552 271 D N 7.510 127.937 120.400 0.046 0.000 2.349 271 D HA 0.105 4.830 4.640 0.140 0.000 0.266 271 D C -0.904 175.432 176.300 0.060 0.000 1.293 271 D CA -0.126 53.907 54.000 0.054 0.000 0.926 271 D CB 0.485 41.318 40.800 0.055 0.000 1.090 271 D HN 0.174 nan 8.370 nan 0.000 0.502 272 L N 4.838 126.105 121.223 0.072 0.000 2.305 272 L HA 0.471 4.895 4.340 0.140 0.000 0.284 272 L C -0.774 176.148 176.870 0.087 0.000 1.013 272 L CA -0.486 54.398 54.840 0.074 0.000 0.819 272 L CB 1.205 43.337 42.059 0.122 0.000 1.227 272 L HN 0.215 nan 8.230 nan 0.000 0.417 273 R N 6.255 126.799 120.500 0.073 0.000 2.360 273 R HA 0.575 4.999 4.340 0.140 0.000 0.318 273 R C -0.782 175.565 176.300 0.080 0.000 0.950 273 R CA -0.882 55.273 56.100 0.092 0.000 0.837 273 R CB 1.519 31.887 30.300 0.113 0.000 1.165 273 R HN 0.523 nan 8.270 nan 0.000 0.458 274 M N 1.542 121.201 119.600 0.098 0.000 2.267 274 M HA 0.187 4.751 4.480 0.140 0.000 0.303 274 M C 0.694 177.058 176.300 0.106 0.000 1.164 274 M CA -0.436 54.919 55.300 0.092 0.000 1.060 274 M CB 0.260 32.921 32.600 0.102 0.000 1.455 274 M HN 0.581 nan 8.290 nan 0.000 0.483 275 N N 0.053 118.805 118.700 0.087 0.000 2.721 275 N HA -0.141 4.683 4.740 0.140 0.000 0.249 275 N C -0.950 174.565 175.510 0.009 0.000 1.072 275 N CA 0.745 53.828 53.050 0.055 0.000 0.710 275 N CB -1.400 37.157 38.487 0.117 0.000 0.993 275 N HN 0.656 nan 8.380 nan 0.000 0.547 276 T N 0.662 115.221 114.554 0.008 0.000 2.930 276 T HA 0.289 4.723 4.350 0.140 0.000 0.313 276 T C 0.262 174.933 174.700 -0.049 0.000 1.019 276 T CA -0.584 61.503 62.100 -0.022 0.000 1.004 276 T CB 1.996 70.879 68.868 0.025 0.000 0.987 276 T HN 0.168 nan 8.240 nan 0.000 0.456 277 R N 2.036 122.485 120.500 -0.086 0.000 2.346 277 R HA 0.615 5.039 4.340 0.140 0.000 0.311 277 R C 0.498 176.754 176.300 -0.073 0.000 0.983 277 R CA -0.489 55.571 56.100 -0.068 0.000 0.880 277 R CB 0.792 31.048 30.300 -0.073 0.000 1.100 277 R HN 0.741 nan 8.270 nan 0.000 0.453 278 G N 4.091 112.866 108.800 -0.041 0.000 2.378 278 G HA2 0.208 4.252 3.960 0.140 0.000 0.255 278 G HA3 0.208 4.252 3.960 0.140 0.000 0.255 278 G C 0.531 175.424 174.900 -0.012 0.000 1.270 278 G CA -0.492 44.591 45.100 -0.028 0.000 0.876 278 G HN 0.552 nan 8.290 nan 0.000 0.521 279 I N 0.535 121.109 120.570 0.006 0.000 3.565 279 I HA 0.247 4.501 4.170 0.140 0.000 0.287 279 I C 0.834 176.963 176.117 0.021 0.000 1.193 279 I CA 0.779 62.098 61.300 0.031 0.000 1.402 279 I CB -0.105 37.956 38.000 0.101 0.000 1.284 279 I HN 0.552 nan 8.210 nan 0.000 0.454 280 E N 1.063 121.274 120.200 0.019 0.000 2.311 280 E HA 0.325 4.759 4.350 0.140 0.000 0.281 280 E C -1.493 175.109 176.600 0.004 0.000 0.905 280 E CA -0.235 56.166 56.400 0.001 0.000 0.778 280 E CB 2.810 32.501 29.700 -0.014 0.000 1.240 280 E HN -0.191 nan 8.360 nan 0.000 0.410 281 V N 5.467 125.381 119.914 -0.000 0.000 2.521 281 V HA 0.170 4.374 4.120 0.140 0.000 0.286 281 V C 0.327 176.415 176.094 -0.011 0.000 1.034 281 V CA 0.067 62.372 62.300 0.008 0.000 1.045 281 V CB 0.507 32.331 31.823 0.003 0.000 0.974 281 V HN 0.569 nan 8.190 nan 0.000 0.480 282 L N 6.126 127.346 121.223 -0.004 0.000 2.322 282 L HA 0.608 5.032 4.340 0.140 0.000 0.279 282 L C 0.102 176.959 176.870 -0.021 0.000 1.036 282 L CA -0.516 54.294 54.840 -0.050 0.000 0.807 282 L CB 1.146 43.137 42.059 -0.113 0.000 1.226 282 L HN 0.544 nan 8.230 nan 0.000 0.433 283 K N 0.920 121.297 120.400 -0.039 0.000 2.385 283 K HA 0.371 4.775 4.320 0.140 0.000 0.248 283 K C -1.115 175.472 176.600 -0.021 0.000 0.955 283 K CA -0.956 55.323 56.287 -0.013 0.000 0.816 283 K CB 2.221 34.712 32.500 -0.016 0.000 1.250 283 K HN 0.610 nan 8.250 nan 0.000 0.434 284 D N -0.439 119.964 120.400 0.005 0.000 2.425 284 D HA -0.051 4.673 4.640 0.140 0.000 0.274 284 D C 0.491 176.789 176.300 -0.004 0.000 1.242 284 D CA -0.212 53.789 54.000 0.003 0.000 1.060 284 D CB 0.074 40.890 40.800 0.028 0.000 1.112 284 D HN 0.620 nan 8.370 nan 0.000 0.561 285 D N -2.109 118.290 120.400 -0.001 0.000 2.371 285 D HA -0.082 4.642 4.640 0.140 0.000 0.221 285 D C 0.756 177.057 176.300 0.001 0.000 0.986 285 D CA 0.646 54.644 54.000 -0.004 0.000 0.899 285 D CB -0.148 40.650 40.800 -0.003 0.000 0.902 285 D HN 0.326 nan 8.370 nan 0.000 0.530 286 K N -0.398 120.008 120.400 0.010 0.000 2.414 286 K HA 0.313 4.717 4.320 0.140 0.000 0.204 286 K C 0.997 177.606 176.600 0.014 0.000 1.026 286 K CA 0.241 56.535 56.287 0.013 0.000 1.108 286 K CB 1.123 33.635 32.500 0.021 0.000 0.855 286 K HN 0.208 nan 8.250 nan 0.000 0.517 287 G N 2.638 111.443 108.800 0.009 0.000 2.143 287 G HA2 -0.297 3.747 3.960 0.140 0.000 0.249 287 G HA3 -0.297 3.747 3.960 0.140 0.000 0.249 287 G C 0.288 175.196 174.900 0.014 0.000 0.981 287 G CA 0.799 45.901 45.100 0.003 0.000 0.665 287 G HN 0.452 nan 8.290 nan 0.000 0.528 288 T N -2.052 112.525 114.554 0.039 0.000 2.934 288 T HA 0.683 5.117 4.350 0.140 0.000 0.283 288 T C 0.594 175.334 174.700 0.067 0.000 1.005 288 T CA -0.207 61.933 62.100 0.067 0.000 1.041 288 T CB 2.254 71.203 68.868 0.134 0.000 1.042 288 T HN 0.841 nan 8.240 nan 0.000 0.505 289 V N 3.493 123.450 119.914 0.072 0.000 2.694 289 V HA 0.157 4.361 4.120 0.140 0.000 0.306 289 V C 1.422 177.590 176.094 0.123 0.000 1.054 289 V CA 0.575 62.923 62.300 0.079 0.000 1.161 289 V CB 0.408 32.274 31.823 0.071 0.000 0.916 289 V HN 1.110 nan 8.190 nan 0.000 0.490 290 K N 2.741 123.208 120.400 0.113 0.000 2.477 290 K HA 0.582 4.986 4.320 0.140 0.000 0.208 290 K C 0.468 177.208 176.600 0.234 0.000 1.117 290 K CA 0.356 56.736 56.287 0.156 0.000 1.039 290 K CB 1.216 33.787 32.500 0.119 0.000 0.937 290 K HN 0.913 nan 8.250 nan 0.000 0.570 291 G N 1.096 110.019 108.800 0.205 0.000 2.345 291 G HA2 0.266 4.310 3.960 0.140 0.000 0.285 291 G HA3 0.266 4.310 3.960 0.140 0.000 0.285 291 G C -2.235 172.788 174.900 0.205 0.000 1.297 291 G CA -0.674 44.596 45.100 0.285 0.000 0.875 291 G HN 0.130 nan 8.290 nan 0.000 0.506 292 I N -0.397 120.323 120.570 0.250 0.000 2.692 292 I HA 0.639 4.893 4.170 0.140 0.000 0.293 292 I C -1.436 174.790 176.117 0.182 0.000 1.200 292 I CA -1.106 60.284 61.300 0.150 0.000 1.036 292 I CB 1.908 39.966 38.000 0.096 0.000 1.258 292 I HN 0.738 nan 8.210 nan 0.000 0.421 293 L N 8.934 130.223 121.223 0.112 0.000 2.290 293 L HA 0.612 5.036 4.340 0.140 0.000 0.284 293 L C -0.698 176.191 176.870 0.032 0.000 1.078 293 L CA 0.086 54.995 54.840 0.115 0.000 0.815 293 L CB 1.303 43.406 42.059 0.073 0.000 1.162 293 L HN 0.418 nan 8.230 nan 0.000 0.435 294 V N 2.394 122.248 119.914 -0.100 0.000 3.019 294 V HA 0.662 4.867 4.120 0.140 0.000 0.317 294 V C -0.714 175.220 176.094 -0.267 0.000 1.094 294 V CA -1.002 61.160 62.300 -0.230 0.000 1.000 294 V CB 1.786 33.370 31.823 -0.397 0.000 1.060 294 V HN 0.864 nan 8.190 nan 0.000 0.443 295 K N 1.859 122.075 120.400 -0.305 0.000 2.507 295 K HA 0.615 5.020 4.320 0.140 0.000 0.253 295 K C -0.003 176.409 176.600 -0.313 0.000 0.969 295 K CA -0.245 55.746 56.287 -0.494 0.000 0.908 295 K CB 1.043 33.124 32.500 -0.698 0.000 1.127 295 K HN 1.232 nan 8.250 nan 0.000 0.437 296 G N 3.424 112.101 108.800 -0.205 0.000 2.370 296 G HA2 0.087 4.131 3.960 0.140 0.000 0.272 296 G HA3 0.087 4.131 3.960 0.140 0.000 0.272 296 G C 0.681 175.499 174.900 -0.137 0.000 1.208 296 G CA -0.576 44.491 45.100 -0.055 0.000 0.856 296 G HN 0.872 nan 8.290 nan 0.000 0.500 297 M N 2.497 121.976 119.600 -0.201 0.000 2.159 297 M HA -0.070 4.494 4.480 0.140 0.000 0.263 297 M C 1.206 177.235 176.300 -0.452 0.000 1.063 297 M CA 1.702 56.756 55.300 -0.410 0.000 1.110 297 M CB -0.020 32.191 32.600 -0.650 0.000 1.374 297 M HN 0.717 nan 8.290 nan 0.000 0.411 298 Y N -1.533 118.779 120.300 0.020 0.000 2.535 298 Y HA 0.170 4.804 4.550 0.140 0.000 0.266 298 Y C 1.828 177.748 175.900 0.033 0.000 1.088 298 Y CA 0.062 58.183 58.100 0.035 0.000 1.285 298 Y CB 0.270 38.763 38.460 0.054 0.000 1.166 298 Y HN 0.014 nan 8.280 nan 0.000 0.525 299 K N 0.209 120.699 120.400 0.151 0.000 2.361 299 K HA 0.338 4.742 4.320 0.140 0.000 0.194 299 K C 0.654 177.311 176.600 0.095 0.000 1.032 299 K CA 0.607 56.960 56.287 0.110 0.000 1.048 299 K CB 0.367 32.919 32.500 0.087 0.000 0.842 299 K HN 0.327 nan 8.250 nan 0.000 0.526 300 G N -0.307 108.520 108.800 0.044 0.000 2.627 300 G HA2 -0.264 3.780 3.960 0.140 0.000 0.214 300 G HA3 -0.264 3.780 3.960 0.140 0.000 0.214 300 G C -0.997 173.921 174.900 0.029 0.000 1.331 300 G CA -0.779 44.333 45.100 0.021 0.000 0.891 300 G HN 0.037 nan 8.290 nan 0.000 0.539 301 Y N 0.431 120.782 120.300 0.085 0.000 2.336 301 Y HA 0.576 5.210 4.550 0.140 0.000 0.331 301 Y C 0.916 176.928 175.900 0.186 0.000 1.211 301 Y CA 1.316 59.453 58.100 0.060 0.000 1.346 301 Y CB 1.081 39.568 38.460 0.046 0.000 1.271 301 Y HN 0.892 nan 8.280 nan 0.000 0.538 302 Y N 0.297 120.741 120.300 0.240 0.000 2.677 302 Y HA 0.531 5.165 4.550 0.141 0.000 0.334 302 Y C -1.867 174.212 175.900 0.299 0.000 1.196 302 Y CA -2.467 55.756 58.100 0.206 0.000 1.059 302 Y CB 0.767 39.238 38.460 0.018 0.000 1.315 302 Y HN 0.620 nan 8.280 nan 0.000 0.455 303 W N 1.375 122.838 121.300 0.272 0.000 2.799 303 W HA 0.857 5.601 4.660 0.140 0.000 0.349 303 W C -2.288 174.395 176.519 0.274 0.000 1.100 303 W CA -1.666 55.771 57.345 0.154 0.000 1.174 303 W CB 0.998 30.518 29.460 0.100 0.000 1.427 303 W HN 0.547 nan 8.180 nan 0.000 0.547 304 V N 2.808 122.901 119.914 0.299 0.000 2.448 304 V HA 0.252 4.457 4.120 0.140 0.000 0.295 304 V C 0.052 176.259 176.094 0.189 0.000 1.025 304 V CA -1.019 61.360 62.300 0.131 0.000 0.859 304 V CB 1.437 33.367 31.823 0.178 0.000 0.988 304 V HN 0.536 nan 8.190 nan 0.000 0.431 305 K N 3.656 124.028 120.400 -0.047 0.000 2.258 305 K HA 0.750 5.155 4.320 0.140 0.000 0.284 305 K C -0.414 176.266 176.600 0.133 0.000 1.051 305 K CA -0.013 56.352 56.287 0.129 0.000 0.923 305 K CB 1.000 33.473 32.500 -0.045 0.000 1.046 305 K HN 0.921 nan 8.250 nan 0.000 0.474 306 A N 3.421 126.353 122.820 0.186 0.000 2.612 306 A HA 0.250 4.654 4.320 0.140 0.000 0.293 306 A C -0.561 177.128 177.584 0.176 0.000 1.075 306 A CA -0.777 51.351 52.037 0.152 0.000 0.680 306 A CB 1.182 20.265 19.000 0.140 0.000 1.279 306 A HN 0.804 nan 8.150 nan 0.000 0.411 307 D N 0.276 120.783 120.400 0.179 0.000 2.194 307 D HA 0.287 5.011 4.640 0.140 0.000 0.204 307 D C 0.820 177.316 176.300 0.327 0.000 0.964 307 D CA 1.965 56.116 54.000 0.251 0.000 0.846 307 D CB 0.316 41.264 40.800 0.246 0.000 0.962 307 D HN 0.831 nan 8.370 nan 0.000 0.490 308 A N 0.137 123.104 122.820 0.246 0.000 2.475 308 A HA 0.587 4.991 4.320 0.140 0.000 0.301 308 A C -1.080 176.602 177.584 0.164 0.000 1.059 308 A CA -0.537 51.630 52.037 0.218 0.000 0.710 308 A CB 2.165 21.309 19.000 0.239 0.000 1.288 308 A HN -0.097 nan 8.150 nan 0.000 0.408 309 V N 2.640 122.651 119.914 0.163 0.000 2.531 309 V HA 0.435 4.639 4.120 0.140 0.000 0.301 309 V C -0.642 175.548 176.094 0.160 0.000 1.034 309 V CA -0.198 62.178 62.300 0.126 0.000 0.865 309 V CB 1.581 33.458 31.823 0.089 0.000 0.995 309 V HN 0.731 nan 8.190 nan 0.000 0.424 310 I N 5.755 126.399 120.570 0.122 0.000 2.330 310 I HA 0.389 4.643 4.170 0.140 0.000 0.289 310 I C -0.476 175.691 176.117 0.082 0.000 1.001 310 I CA -0.417 60.961 61.300 0.130 0.000 1.193 310 I CB 1.430 39.476 38.000 0.077 0.000 1.345 310 I HN 0.349 nan 8.210 nan 0.000 0.461 311 L N 6.574 127.844 121.223 0.079 0.000 2.278 311 L HA 0.463 4.888 4.340 0.140 0.000 0.287 311 L C 0.633 177.533 176.870 0.050 0.000 1.072 311 L CA -0.134 54.734 54.840 0.048 0.000 0.819 311 L CB 1.030 43.108 42.059 0.031 0.000 1.176 311 L HN 0.724 nan 8.230 nan 0.000 0.435 312 A N 1.296 124.139 122.820 0.039 0.000 2.959 312 A HA 0.263 4.668 4.320 0.140 0.000 0.280 312 A C 0.906 178.508 177.584 0.031 0.000 0.953 312 A CA -0.260 51.804 52.037 0.045 0.000 1.047 312 A CB -0.136 18.895 19.000 0.053 0.000 1.147 312 A HN 0.725 nan 8.150 nan 0.000 0.489 313 T N -3.028 111.541 114.554 0.024 0.000 3.107 313 T HA 0.466 4.901 4.350 0.140 0.000 0.249 313 T C 1.161 175.873 174.700 0.020 0.000 1.096 313 T CA 0.812 62.923 62.100 0.019 0.000 1.012 313 T CB -0.186 68.692 68.868 0.017 0.000 0.977 313 T HN 2.038 nan 8.240 nan 0.000 0.527 314 G N -0.000 108.809 108.800 0.015 0.000 2.660 314 G HA2 0.260 4.304 3.960 0.140 0.000 0.215 314 G HA3 0.260 4.304 3.960 0.140 0.000 0.215 314 G C 0.035 174.916 174.900 -0.032 0.000 1.345 314 G CA -0.548 44.547 45.100 -0.008 0.000 0.877 314 G HN 0.879 nan 8.290 nan 0.000 0.549 315 G N -1.790 106.954 108.800 -0.093 0.000 2.583 315 G HA2 0.777 4.821 3.960 0.140 0.000 0.280 315 G HA3 0.777 4.821 3.960 0.140 0.000 0.280 315 G C 0.292 175.205 174.900 0.020 0.000 1.376 315 G CA 0.281 45.307 45.100 -0.124 0.000 1.043 315 G HN 1.741 nan 8.290 nan 0.000 0.538 316 F N -2.178 117.707 119.950 -0.109 0.000 2.791 316 F HA 0.619 5.239 4.527 0.155 0.000 0.316 316 F C 1.535 177.307 175.800 -0.048 0.000 1.134 316 F CA -0.213 57.749 58.000 -0.062 0.000 1.222 316 F CB 0.255 39.221 39.000 -0.056 0.000 1.034 316 F HN 0.365 nan 8.300 nan 0.000 0.516 317 A N 0.758 123.425 122.820 -0.254 0.000 2.121 317 A HA -0.103 4.302 4.320 0.140 0.000 0.218 317 A C 2.174 179.738 177.584 -0.034 0.000 1.154 317 A CA 1.414 53.334 52.037 -0.195 0.000 0.679 317 A CB -0.381 18.499 19.000 -0.200 0.000 0.795 317 A HN 0.379 nan 8.150 nan 0.000 0.458 318 K N 0.561 120.971 120.400 0.016 0.000 2.366 318 K HA -0.024 4.380 4.320 0.140 0.000 0.198 318 K C 0.587 177.231 176.600 0.073 0.000 1.044 318 K CA 0.453 56.768 56.287 0.047 0.000 0.973 318 K CB -0.127 32.405 32.500 0.053 0.000 0.767 318 K HN 0.343 nan 8.250 nan 0.000 0.475 319 N N 1.524 120.288 118.700 0.107 0.000 2.605 319 N HA -0.022 4.802 4.740 0.140 0.000 0.258 319 N C -0.002 175.582 175.510 0.124 0.000 1.156 319 N CA 0.159 53.282 53.050 0.121 0.000 1.008 319 N CB -0.292 38.286 38.487 0.152 0.000 1.354 319 N HN 0.280 nan 8.380 nan 0.000 0.509 320 N N 1.878 120.631 118.700 0.089 0.000 2.289 320 N HA -0.144 4.680 4.740 0.140 0.000 0.184 320 N C 0.275 175.830 175.510 0.075 0.000 1.016 320 N CA 0.999 54.098 53.050 0.082 0.000 0.872 320 N CB 0.513 39.046 38.487 0.077 0.000 0.973 320 N HN 0.442 nan 8.380 nan 0.000 0.433 321 E N 0.664 120.901 120.200 0.063 0.000 2.072 321 E HA -0.107 4.327 4.350 0.140 0.000 0.191 321 E C 1.976 178.601 176.600 0.041 0.000 0.985 321 E CA 0.805 57.230 56.400 0.042 0.000 0.801 321 E CB -0.201 29.515 29.700 0.026 0.000 0.750 321 E HN 0.270 nan 8.360 nan 0.000 0.452 322 R N 0.294 120.826 120.500 0.054 0.000 2.075 322 R HA -0.066 4.359 4.340 0.140 0.000 0.232 322 R C 2.038 178.413 176.300 0.125 0.000 1.126 322 R CA 0.916 57.033 56.100 0.029 0.000 0.963 322 R CB -0.153 30.115 30.300 -0.053 0.000 0.858 322 R HN 0.066 nan 8.270 nan 0.000 0.435 323 V N 1.030 121.073 119.914 0.214 0.000 2.287 323 V HA -0.249 3.955 4.120 0.140 0.000 0.248 323 V C 2.420 178.565 176.094 0.084 0.000 1.053 323 V CA 2.038 64.454 62.300 0.193 0.000 1.027 323 V CB -0.708 31.177 31.823 0.103 0.000 0.646 323 V HN 0.546 nan 8.190 nan 0.000 0.447 324 A N -0.681 122.173 122.820 0.055 0.000 2.019 324 A HA -0.204 4.200 4.320 0.140 0.000 0.219 324 A C 2.268 179.862 177.584 0.018 0.000 1.164 324 A CA 1.630 53.684 52.037 0.028 0.000 0.644 324 A CB -0.392 18.629 19.000 0.034 0.000 0.805 324 A HN 0.548 nan 8.150 nan 0.000 0.449 325 K N -0.621 119.790 120.400 0.018 0.000 2.097 325 K HA -0.004 4.400 4.320 0.140 0.000 0.205 325 K C 1.625 178.221 176.600 -0.006 0.000 1.050 325 K CA 1.218 57.504 56.287 -0.002 0.000 0.938 325 K CB -0.258 32.232 32.500 -0.017 0.000 0.718 325 K HN 0.476 nan 8.250 nan 0.000 0.442 326 L N 0.013 121.244 121.223 0.013 0.000 2.307 326 L HA 0.014 4.438 4.340 0.140 0.000 0.211 326 L C 0.393 177.256 176.870 -0.013 0.000 1.099 326 L CA 0.409 55.250 54.840 0.002 0.000 0.816 326 L CB 0.337 42.428 42.059 0.054 0.000 0.952 326 L HN 0.051 nan 8.230 nan 0.000 0.455 327 D N -1.378 119.019 120.400 -0.006 0.000 2.411 327 D HA 0.166 4.890 4.640 0.140 0.000 0.239 327 D C -2.125 174.157 176.300 -0.030 0.000 1.307 327 D CA -1.521 52.463 54.000 -0.028 0.000 0.930 327 D CB 1.390 42.166 40.800 -0.040 0.000 1.395 327 D HN -0.232 nan 8.370 nan 0.000 0.536 328 P HA -0.133 nan 4.420 nan 0.000 0.219 328 P C 1.404 178.700 177.300 -0.008 0.000 1.146 328 P CA 1.010 64.107 63.100 -0.006 0.000 0.808 328 P CB 0.203 31.902 31.700 -0.001 0.000 0.779 329 S N -1.271 114.410 115.700 -0.031 0.000 2.500 329 S HA -0.064 4.490 4.470 0.140 0.000 0.239 329 S C 1.484 175.996 174.600 -0.145 0.000 0.989 329 S CA 0.831 59.007 58.200 -0.041 0.000 0.951 329 S CB -1.257 61.912 63.200 -0.052 0.000 0.759 329 S HN 0.138 nan 8.310 nan 0.000 0.523 330 L N 0.316 121.415 121.223 -0.207 0.000 2.667 330 L HA 0.343 4.767 4.340 0.140 0.000 0.232 330 L C 0.922 177.756 176.870 -0.060 0.000 1.138 330 L CA -0.275 54.306 54.840 -0.433 0.000 0.921 330 L CB -0.011 41.827 42.059 -0.369 0.000 1.180 330 L HN 0.199 nan 8.230 nan 0.000 0.487 331 K N 0.757 121.195 120.400 0.064 0.000 2.448 331 K HA 0.201 4.605 4.320 0.140 0.000 0.278 331 K C 1.186 177.927 176.600 0.234 0.000 1.009 331 K CA 0.997 57.357 56.287 0.122 0.000 0.995 331 K CB 0.483 33.031 32.500 0.080 0.000 0.917 331 K HN 0.187 nan 8.250 nan 0.000 0.481 332 G N 3.221 112.135 108.800 0.189 0.000 2.179 332 G HA2 -0.268 3.777 3.960 0.140 0.000 0.260 332 G HA3 -0.268 3.777 3.960 0.140 0.000 0.260 332 G C -0.151 174.851 174.900 0.170 0.000 0.977 332 G CA -0.063 45.127 45.100 0.151 0.000 0.641 332 G HN 0.500 nan 8.290 nan 0.000 0.533 333 F N 0.881 120.832 119.950 0.001 0.000 2.410 333 F HA 0.598 5.156 4.527 0.053 0.000 0.334 333 F C 1.495 177.292 175.800 -0.005 0.000 1.134 333 F CA -0.895 57.103 58.000 -0.004 0.000 1.227 333 F CB 0.489 39.490 39.000 0.002 0.000 1.194 333 F HN 0.025 nan 8.300 nan 0.000 0.571 334 I N 1.125 121.763 120.570 0.115 0.000 2.823 334 I HA 0.107 4.362 4.170 0.140 0.000 0.290 334 I C 0.475 176.651 176.117 0.097 0.000 1.091 334 I CA 0.075 61.411 61.300 0.059 0.000 1.365 334 I CB 1.066 39.059 38.000 -0.012 0.000 1.427 334 I HN 0.490 nan 8.210 nan 0.000 0.583 335 S N 1.007 116.742 115.700 0.058 0.000 2.681 335 S HA 0.338 4.892 4.470 0.140 0.000 0.299 335 S C 0.727 175.352 174.600 0.041 0.000 1.113 335 S CA -0.348 57.891 58.200 0.064 0.000 1.013 335 S CB 1.435 64.665 63.200 0.049 0.000 1.076 335 S HN 0.743 nan 8.310 nan 0.000 0.534 336 T N -0.032 114.570 114.554 0.079 0.000 3.086 336 T HA 0.265 4.699 4.350 0.140 0.000 0.250 336 T C 0.501 175.236 174.700 0.058 0.000 1.074 336 T CA -0.092 62.049 62.100 0.068 0.000 0.988 336 T CB -0.611 68.366 68.868 0.181 0.000 0.988 336 T HN 0.522 nan 8.240 nan 0.000 0.530 337 N N 2.075 120.802 118.700 0.044 0.000 2.408 337 N HA 0.299 5.123 4.740 0.140 0.000 0.260 337 N C -0.122 175.402 175.510 0.024 0.000 1.242 337 N CA -0.755 52.314 53.050 0.032 0.000 0.959 337 N CB 0.717 39.213 38.487 0.015 0.000 1.201 337 N HN 0.440 nan 8.380 nan 0.000 0.511 338 Q N 0.582 120.408 119.800 0.043 0.000 2.454 338 Q HA 0.170 4.594 4.340 0.140 0.000 0.247 338 Q C -2.126 173.907 176.000 0.055 0.000 1.028 338 Q CA -0.825 55.016 55.803 0.063 0.000 0.910 338 Q CB 0.281 29.079 28.738 0.099 0.000 1.276 338 Q HN 0.309 nan 8.270 nan 0.000 0.489 339 P HA -0.066 nan 4.420 nan 0.000 0.221 339 P C 0.570 177.952 177.300 0.135 0.000 1.150 339 P CA 1.569 64.728 63.100 0.098 0.000 0.800 339 P CB 0.031 31.831 31.700 0.167 0.000 0.787 340 G N -0.354 108.531 108.800 0.142 0.000 3.233 340 G HA2 0.243 4.287 3.960 0.140 0.000 0.227 340 G HA3 0.243 4.287 3.960 0.140 0.000 0.227 340 G C 0.731 175.682 174.900 0.085 0.000 1.175 340 G CA 0.122 45.294 45.100 0.119 0.000 0.781 340 G HN 0.356 nan 8.290 nan 0.000 0.542 341 A N 1.045 123.910 122.820 0.074 0.000 3.056 341 A HA 0.473 4.877 4.320 0.140 0.000 0.274 341 A C 1.255 178.885 177.584 0.077 0.000 1.661 341 A CA -0.014 52.056 52.037 0.055 0.000 1.363 341 A CB -0.347 18.668 19.000 0.025 0.000 1.139 341 A HN 0.763 nan 8.150 nan 0.000 0.598 342 V N -1.542 118.426 119.914 0.089 0.000 3.528 342 V HA 0.545 4.750 4.120 0.140 0.000 0.294 342 V C 1.082 177.245 176.094 0.116 0.000 1.404 342 V CA 0.486 62.850 62.300 0.106 0.000 1.065 342 V CB -0.616 31.250 31.823 0.072 0.000 0.904 342 V HN 1.613 nan 8.190 nan 0.000 0.435 343 G N 2.019 110.889 108.800 0.117 0.000 2.132 343 G HA2 -0.293 3.752 3.960 0.140 0.000 0.234 343 G HA3 -0.293 3.752 3.960 0.140 0.000 0.234 343 G C 0.447 175.344 174.900 -0.004 0.000 0.989 343 G CA 0.540 45.681 45.100 0.068 0.000 0.676 343 G HN 0.703 nan 8.290 nan 0.000 0.522 344 D N 0.524 120.928 120.400 0.008 0.000 2.178 344 D HA -0.030 4.694 4.640 0.140 0.000 0.202 344 D C 2.272 178.567 176.300 -0.009 0.000 0.974 344 D CA 1.608 55.603 54.000 -0.008 0.000 0.841 344 D CB -1.165 39.635 40.800 0.001 0.000 0.953 344 D HN 0.683 nan 8.370 nan 0.000 0.478 345 G N 1.212 110.013 108.800 0.002 0.000 2.442 345 G HA2 -0.208 3.836 3.960 0.140 0.000 0.219 345 G HA3 -0.208 3.836 3.960 0.140 0.000 0.219 345 G C 1.922 176.816 174.900 -0.010 0.000 1.141 345 G CA 0.745 45.846 45.100 0.001 0.000 0.763 345 G HN 0.304 nan 8.290 nan 0.000 0.554 346 L N 0.413 121.624 121.223 -0.019 0.000 2.046 346 L HA -0.080 4.344 4.340 0.140 0.000 0.208 346 L C 2.568 179.404 176.870 -0.056 0.000 1.077 346 L CA 1.283 56.097 54.840 -0.043 0.000 0.747 346 L CB -0.421 41.589 42.059 -0.081 0.000 0.896 346 L HN 0.109 nan 8.230 nan 0.000 0.432 347 D N -0.296 120.068 120.400 -0.060 0.000 2.123 347 D HA -0.155 4.570 4.640 0.140 0.000 0.196 347 D C 2.310 178.587 176.300 -0.039 0.000 0.992 347 D CA 1.089 55.056 54.000 -0.055 0.000 0.833 347 D CB -0.289 40.480 40.800 -0.051 0.000 0.954 347 D HN 0.105 nan 8.370 nan 0.000 0.455 348 V N 1.459 121.357 119.914 -0.027 0.000 2.295 348 V HA -0.251 3.953 4.120 0.140 0.000 0.246 348 V C 2.562 178.642 176.094 -0.024 0.000 1.049 348 V CA 1.841 64.129 62.300 -0.020 0.000 1.024 348 V CB -0.909 30.908 31.823 -0.010 0.000 0.648 348 V HN 0.195 nan 8.190 nan 0.000 0.447 349 A N -0.496 122.308 122.820 -0.025 0.000 1.883 349 A HA -0.282 4.122 4.320 0.140 0.000 0.217 349 A C 2.215 179.777 177.584 -0.038 0.000 1.186 349 A CA 2.125 54.144 52.037 -0.030 0.000 0.624 349 A CB -0.563 18.421 19.000 -0.028 0.000 0.822 349 A HN 0.615 nan 8.150 nan 0.000 0.444 350 E N -0.325 119.849 120.200 -0.043 0.000 2.077 350 E HA -0.189 4.246 4.350 0.140 0.000 0.193 350 E C 1.737 178.312 176.600 -0.042 0.000 0.989 350 E CA 1.152 57.524 56.400 -0.046 0.000 0.800 350 E CB -0.236 29.431 29.700 -0.055 0.000 0.746 350 E HN 0.547 nan 8.360 nan 0.000 0.452 351 N N 0.639 119.315 118.700 -0.040 0.000 2.289 351 N HA -0.128 4.697 4.740 0.140 0.000 0.184 351 N C 1.370 176.858 175.510 -0.036 0.000 1.016 351 N CA 1.070 54.098 53.050 -0.037 0.000 0.872 351 N CB -0.184 38.282 38.487 -0.035 0.000 0.973 351 N HN 0.107 nan 8.380 nan 0.000 0.433 352 A N -0.435 122.363 122.820 -0.035 0.000 2.238 352 A HA 0.404 4.808 4.320 0.140 0.000 0.208 352 A C 1.554 179.114 177.584 -0.040 0.000 1.177 352 A CA 0.931 52.947 52.037 -0.036 0.000 0.804 352 A CB -0.259 18.721 19.000 -0.033 0.000 0.823 352 A HN 0.333 nan 8.150 nan 0.000 0.482 353 G N -2.093 106.683 108.800 -0.040 0.000 2.179 353 G HA2 -0.027 4.017 3.960 0.140 0.000 0.220 353 G HA3 -0.027 4.017 3.960 0.140 0.000 0.220 353 G C 0.684 175.558 174.900 -0.043 0.000 0.990 353 G CA 0.082 45.158 45.100 -0.040 0.000 0.646 353 G HN 1.382 nan 8.290 nan 0.000 0.517 354 G N 0.378 109.151 108.800 -0.046 0.000 2.442 354 G HA2 0.691 4.735 3.960 0.140 0.000 0.249 354 G HA3 0.691 4.735 3.960 0.140 0.000 0.249 354 G C 0.421 175.295 174.900 -0.043 0.000 1.263 354 G CA 0.905 45.977 45.100 -0.048 0.000 0.846 354 G HN 1.480 nan 8.290 nan 0.000 0.555 355 A N 1.658 124.454 122.820 -0.040 0.000 2.269 355 A HA 0.794 5.198 4.320 0.140 0.000 0.319 355 A C 0.087 177.651 177.584 -0.034 0.000 1.110 355 A CA -0.614 51.402 52.037 -0.036 0.000 0.847 355 A CB 0.821 19.803 19.000 -0.031 0.000 1.161 355 A HN 0.658 nan 8.150 nan 0.000 0.497 356 L N 0.383 121.585 121.223 -0.034 0.000 2.334 356 L HA 0.676 5.101 4.340 0.140 0.000 0.270 356 L C 0.083 176.945 176.870 -0.015 0.000 1.018 356 L CA -0.792 54.032 54.840 -0.027 0.000 0.811 356 L CB 1.851 43.884 42.059 -0.043 0.000 1.271 356 L HN 0.979 nan 8.230 nan 0.000 0.443 357 K N -1.240 119.163 120.400 0.004 0.000 2.533 357 K HA 0.408 4.812 4.320 0.140 0.000 0.272 357 K C -0.995 175.638 176.600 0.055 0.000 0.985 357 K CA -0.800 55.500 56.287 0.020 0.000 0.876 357 K CB 1.873 34.386 32.500 0.022 0.000 1.452 357 K HN 0.385 nan 8.250 nan 0.000 0.439 358 D N 0.588 121.035 120.400 0.077 0.000 2.955 358 D HA -0.176 4.549 4.640 0.140 0.000 0.226 358 D C 0.780 177.143 176.300 0.105 0.000 1.178 358 D CA 1.036 55.133 54.000 0.161 0.000 0.808 358 D CB -0.506 40.469 40.800 0.291 0.000 1.099 358 D HN 0.594 nan 8.370 nan 0.000 0.421 359 M N -0.304 119.316 119.600 0.034 0.000 2.358 359 M HA -0.155 4.409 4.480 0.140 0.000 0.264 359 M C 2.261 178.586 176.300 0.043 0.000 1.064 359 M CA 1.403 56.751 55.300 0.079 0.000 1.093 359 M CB -0.562 32.045 32.600 0.012 0.000 1.401 359 M HN 0.356 nan 8.290 nan 0.000 0.440 360 Q N -0.219 119.486 119.800 -0.158 0.000 2.436 360 Q HA -0.121 4.303 4.340 0.140 0.000 0.209 360 Q C -0.476 175.389 176.000 -0.225 0.000 0.965 360 Q CA 0.835 56.501 55.803 -0.228 0.000 0.910 360 Q CB -0.685 27.828 28.738 -0.374 0.000 0.980 360 Q HN 0.369 nan 8.270 nan 0.000 0.491 361 Y N 1.260 121.586 120.300 0.043 0.000 2.535 361 Y HA 0.450 5.081 4.550 0.135 0.000 0.349 361 Y C -0.026 175.877 175.900 0.005 0.000 0.992 361 Y CA -1.016 57.099 58.100 0.025 0.000 1.248 361 Y CB 0.437 38.917 38.460 0.035 0.000 1.124 361 Y HN -0.030 nan 8.280 nan 0.000 0.520 362 I N 3.048 123.683 120.570 0.109 0.000 2.418 362 I HA 0.259 4.513 4.170 0.140 0.000 0.287 362 I C -0.431 175.698 176.117 0.021 0.000 1.008 362 I CA -0.914 60.386 61.300 -0.001 0.000 1.104 362 I CB 1.941 39.897 38.000 -0.075 0.000 1.264 362 I HN 0.426 nan 8.210 nan 0.000 0.438 363 Q N 5.159 124.992 119.800 0.055 0.000 2.267 363 Q HA 0.667 5.091 4.340 0.140 0.000 0.255 363 Q C -0.748 175.299 176.000 0.078 0.000 0.923 363 Q CA -0.592 55.256 55.803 0.075 0.000 0.925 363 Q CB 1.570 30.391 28.738 0.139 0.000 1.195 363 Q HN 0.784 nan 8.270 nan 0.000 0.417 364 A N 4.169 127.007 122.820 0.031 0.000 2.301 364 A HA 0.250 4.654 4.320 0.140 0.000 0.312 364 A C -1.000 176.624 177.584 0.067 0.000 1.182 364 A CA -0.574 51.493 52.037 0.051 0.000 0.826 364 A CB 0.657 19.642 19.000 -0.024 0.000 1.134 364 A HN 0.872 nan 8.150 nan 0.000 0.501 365 H N 4.558 123.610 119.070 -0.030 0.000 2.690 365 H HA 0.215 4.763 4.556 -0.014 0.000 0.314 365 H C -1.792 173.479 175.328 -0.096 0.000 1.069 365 H CA -1.739 54.196 56.048 -0.188 0.000 1.436 365 H CB 1.626 31.083 29.762 -0.508 0.000 1.462 365 H HN 0.365 nan 8.280 nan 0.000 0.511 366 P HA -0.073 nan 4.420 nan 0.000 0.222 366 P C 0.292 177.653 177.300 0.103 0.000 1.147 366 P CA 0.948 64.068 63.100 0.033 0.000 0.790 366 P CB 0.175 31.845 31.700 -0.051 0.000 0.780 367 T N -2.299 112.410 114.554 0.259 0.000 3.241 367 T HA 0.518 4.952 4.350 0.140 0.000 0.387 367 T C -0.468 174.187 174.700 -0.075 0.000 1.451 367 T CA -0.881 61.264 62.100 0.074 0.000 1.363 367 T CB -0.408 68.483 68.868 0.037 0.000 1.074 367 T HN -0.162 nan 8.240 nan 0.000 0.598 368 L N 2.732 123.905 121.223 -0.085 0.000 2.326 368 L HA 0.633 5.057 4.340 0.140 0.000 0.278 368 L C 0.553 177.339 176.870 -0.139 0.000 1.092 368 L CA -0.124 54.633 54.840 -0.138 0.000 0.810 368 L CB 1.521 43.527 42.059 -0.088 0.000 1.153 368 L HN 0.647 nan 8.230 nan 0.000 0.439 369 S N 3.057 118.665 115.700 -0.153 0.000 2.498 369 S HA 0.090 4.645 4.470 0.140 0.000 0.281 369 S C 1.249 175.778 174.600 -0.118 0.000 1.265 369 S CA -0.482 57.636 58.200 -0.136 0.000 1.071 369 S CB 0.716 63.850 63.200 -0.110 0.000 0.894 369 S HN 0.578 nan 8.310 nan 0.000 0.491 370 V N 6.407 126.244 119.914 -0.129 0.000 2.295 370 V HA -0.137 4.067 4.120 0.140 0.000 0.246 370 V C 2.583 178.619 176.094 -0.097 0.000 1.049 370 V CA 2.230 64.456 62.300 -0.123 0.000 1.024 370 V CB -0.665 31.071 31.823 -0.145 0.000 0.648 370 V HN 0.935 nan 8.190 nan 0.000 0.447 371 K N -0.103 120.250 120.400 -0.079 0.000 2.025 371 K HA -0.105 4.299 4.320 0.140 0.000 0.207 371 K C 1.980 178.539 176.600 -0.068 0.000 1.049 371 K CA 1.556 57.807 56.287 -0.060 0.000 0.933 371 K CB -0.410 32.071 32.500 -0.032 0.000 0.714 371 K HN 0.509 nan 8.250 nan 0.000 0.438 372 G N -0.894 107.871 108.800 -0.060 0.000 2.838 372 G HA2 0.088 4.132 3.960 0.140 0.000 0.210 372 G HA3 0.088 4.132 3.960 0.140 0.000 0.210 372 G C 0.777 175.621 174.900 -0.093 0.000 1.153 372 G CA 0.385 45.450 45.100 -0.057 0.000 0.778 372 G HN 0.497 nan 8.290 nan 0.000 0.539 373 G N -0.786 107.953 108.800 -0.102 0.000 2.225 373 G HA2 -0.034 4.010 3.960 0.140 0.000 0.267 373 G HA3 -0.034 4.010 3.960 0.140 0.000 0.267 373 G C 0.259 175.083 174.900 -0.126 0.000 1.024 373 G CA 0.885 45.915 45.100 -0.117 0.000 0.784 373 G HN 1.609 nan 8.290 nan 0.000 0.507 374 V N -3.848 116.001 119.914 -0.109 0.000 2.962 374 V HA 0.830 5.035 4.120 0.140 0.000 0.313 374 V C 0.687 176.714 176.094 -0.112 0.000 1.099 374 V CA -1.281 60.959 62.300 -0.100 0.000 0.971 374 V CB 2.004 33.791 31.823 -0.059 0.000 1.028 374 V HN 0.443 nan 8.190 nan 0.000 0.430 375 M N 2.804 122.326 119.600 -0.131 0.000 2.251 375 M HA 0.327 4.891 4.480 0.140 0.000 0.343 375 M C -0.913 175.250 176.300 -0.229 0.000 1.245 375 M CA 0.311 55.449 55.300 -0.270 0.000 1.061 375 M CB 0.840 33.255 32.600 -0.308 0.000 1.723 375 M HN 0.719 nan 8.290 nan 0.000 0.449 376 V N 4.932 124.628 119.914 -0.364 0.000 2.347 376 V HA 0.169 4.373 4.120 0.140 0.000 0.280 376 V C 0.478 176.434 176.094 -0.230 0.000 1.021 376 V CA -0.663 61.345 62.300 -0.486 0.000 0.847 376 V CB 1.333 32.774 31.823 -0.637 0.000 0.990 376 V HN 0.932 nan 8.190 nan 0.000 0.444 377 T N 2.653 117.207 114.554 -0.001 0.000 2.946 377 T HA -0.042 4.392 4.350 0.140 0.000 0.311 377 T C 1.241 175.984 174.700 0.072 0.000 1.063 377 T CA 0.511 62.661 62.100 0.083 0.000 1.139 377 T CB 0.494 69.442 68.868 0.134 0.000 0.994 377 T HN 0.955 nan 8.240 nan 0.000 0.547 378 E N 2.891 123.168 120.200 0.129 0.000 2.265 378 E HA -0.082 4.352 4.350 0.140 0.000 0.196 378 E C 2.099 178.698 176.600 -0.002 0.000 0.996 378 E CA 1.027 57.444 56.400 0.029 0.000 0.832 378 E CB -0.377 29.299 29.700 -0.040 0.000 0.756 378 E HN 0.804 nan 8.360 nan 0.000 0.491 379 A N 0.125 122.954 122.820 0.014 0.000 2.076 379 A HA -0.138 4.266 4.320 0.140 0.000 0.220 379 A C 2.264 179.823 177.584 -0.041 0.000 1.160 379 A CA 1.216 53.247 52.037 -0.009 0.000 0.653 379 A CB -0.433 18.569 19.000 0.002 0.000 0.801 379 A HN 0.229 nan 8.150 nan 0.000 0.455 380 V N -0.168 119.713 119.914 -0.055 0.000 2.343 380 V HA -0.282 3.923 4.120 0.140 0.000 0.247 380 V C 2.635 178.665 176.094 -0.106 0.000 1.051 380 V CA 2.339 64.555 62.300 -0.139 0.000 1.036 380 V CB -0.753 30.967 31.823 -0.172 0.000 0.654 380 V HN 0.564 nan 8.190 nan 0.000 0.451 381 R N 0.026 120.490 120.500 -0.061 0.000 2.073 381 R HA -0.018 4.406 4.340 0.140 0.000 0.229 381 R C 2.521 178.802 176.300 -0.031 0.000 1.120 381 R CA 1.244 57.316 56.100 -0.046 0.000 0.967 381 R CB -0.808 29.459 30.300 -0.056 0.000 0.862 381 R HN 0.570 nan 8.270 nan 0.000 0.436 382 G N 1.089 109.870 108.800 -0.031 0.000 2.442 382 G HA2 -0.264 3.780 3.960 0.140 0.000 0.219 382 G HA3 -0.264 3.780 3.960 0.140 0.000 0.219 382 G C 1.082 175.976 174.900 -0.010 0.000 1.141 382 G CA 0.785 45.874 45.100 -0.018 0.000 0.763 382 G HN 0.254 nan 8.290 nan 0.000 0.554 383 N N 0.139 118.823 118.700 -0.026 0.000 2.521 383 N HA 0.257 5.081 4.740 0.140 0.000 0.188 383 N C 1.464 176.976 175.510 0.004 0.000 1.146 383 N CA 1.045 54.082 53.050 -0.022 0.000 0.893 383 N CB 0.415 38.870 38.487 -0.053 0.000 0.975 383 N HN 0.443 nan 8.380 nan 0.000 0.451 384 G N -1.995 106.818 108.800 0.021 0.000 2.613 384 G HA2 -0.053 3.991 3.960 0.140 0.000 0.199 384 G HA3 -0.053 3.991 3.960 0.140 0.000 0.199 384 G C 0.165 175.113 174.900 0.080 0.000 0.991 384 G CA -0.147 45.004 45.100 0.084 0.000 0.756 384 G HN 0.462 nan 8.290 nan 0.000 0.515 385 A N 0.695 123.537 122.820 0.037 0.000 2.425 385 A HA 0.697 5.101 4.320 0.140 0.000 0.242 385 A C 0.738 178.288 177.584 -0.057 0.000 1.077 385 A CA 0.565 52.646 52.037 0.074 0.000 0.781 385 A CB -0.023 19.056 19.000 0.131 0.000 1.020 385 A HN 1.492 nan 8.150 nan 0.000 0.494 386 I N -1.542 118.956 120.570 -0.120 0.000 3.100 386 I HA 0.761 5.016 4.170 0.140 0.000 0.312 386 I C -0.828 175.204 176.117 -0.142 0.000 1.063 386 I CA -1.133 60.006 61.300 -0.267 0.000 1.031 386 I CB 1.460 39.160 38.000 -0.499 0.000 1.243 386 I HN 0.441 nan 8.210 nan 0.000 0.483 387 L N 3.273 124.368 121.223 -0.212 0.000 2.341 387 L HA 0.719 5.143 4.340 0.140 0.000 0.278 387 L C -0.468 176.365 176.870 -0.061 0.000 1.005 387 L CA -0.922 53.842 54.840 -0.127 0.000 0.818 387 L CB 1.893 43.792 42.059 -0.266 0.000 1.259 387 L HN 0.610 nan 8.230 nan 0.000 0.418 388 V N -0.565 119.468 119.914 0.198 0.000 3.001 388 V HA 0.688 4.893 4.120 0.140 0.000 0.314 388 V C -0.627 175.712 176.094 0.407 0.000 1.099 388 V CA -0.815 61.652 62.300 0.277 0.000 0.989 388 V CB 1.877 33.772 31.823 0.120 0.000 1.040 388 V HN 0.840 nan 8.190 nan 0.000 0.434 389 N N 2.118 120.980 118.700 0.271 0.000 2.495 389 N HA 0.425 5.250 4.740 0.140 0.000 0.294 389 N C 0.620 176.182 175.510 0.087 0.000 1.276 389 N CA -0.768 52.307 53.050 0.041 0.000 0.973 389 N CB 0.305 38.664 38.487 -0.214 0.000 1.143 389 N HN 0.626 nan 8.380 nan 0.000 0.589 390 R N -0.998 119.529 120.500 0.046 0.000 2.189 390 R HA -0.026 4.399 4.340 0.140 0.000 0.223 390 R C 0.380 176.669 176.300 -0.018 0.000 1.092 390 R CA 0.986 57.102 56.100 0.025 0.000 0.989 390 R CB -0.180 30.139 30.300 0.033 0.000 0.876 390 R HN 0.617 nan 8.270 nan 0.000 0.457 391 E N -0.573 119.621 120.200 -0.010 0.000 2.511 391 E HA 0.058 4.492 4.350 0.140 0.000 0.196 391 E C 0.858 177.458 176.600 -0.000 0.000 1.066 391 E CA 0.588 56.984 56.400 -0.006 0.000 0.871 391 E CB 0.350 30.051 29.700 0.003 0.000 0.863 391 E HN 0.433 nan 8.360 nan 0.000 0.520 392 G N 0.860 109.660 108.800 -0.000 0.000 2.147 392 G HA2 -0.325 3.719 3.960 0.140 0.000 0.244 392 G HA3 -0.325 3.719 3.960 0.140 0.000 0.244 392 G C -0.049 174.869 174.900 0.031 0.000 1.005 392 G CA 0.280 45.375 45.100 -0.009 0.000 0.713 392 G HN 0.208 nan 8.290 nan 0.000 0.515 393 K N -0.348 120.101 120.400 0.082 0.000 2.328 393 K HA 0.554 4.958 4.320 0.140 0.000 0.246 393 K C 0.601 177.310 176.600 0.181 0.000 0.955 393 K CA -1.049 55.313 56.287 0.126 0.000 0.817 393 K CB 1.801 34.387 32.500 0.143 0.000 1.208 393 K HN 0.177 nan 8.250 nan 0.000 0.432 394 R N 1.007 121.588 120.500 0.135 0.000 2.641 394 R HA 0.131 4.555 4.340 0.140 0.000 0.269 394 R C 0.410 176.664 176.300 -0.077 0.000 1.074 394 R CA 0.313 56.389 56.100 -0.040 0.000 1.133 394 R CB 0.189 30.470 30.300 -0.032 0.000 1.029 394 R HN 0.694 nan 8.270 nan 0.000 0.488 395 F N -1.751 117.848 119.950 -0.585 0.000 3.021 395 F HA 0.407 5.008 4.527 0.123 0.000 0.376 395 F C -0.564 174.666 175.800 -0.950 0.000 1.075 395 F CA -0.593 57.053 58.000 -0.590 0.000 1.073 395 F CB 0.586 39.469 39.000 -0.194 0.000 1.243 395 F HN 0.219 nan 8.300 nan 0.000 0.540 396 V N 1.487 120.419 119.914 -1.636 0.000 3.204 396 V HA 0.420 4.624 4.120 0.140 0.000 0.298 396 V C -1.398 174.290 176.094 -0.678 0.000 1.328 396 V CA -0.943 60.788 62.300 -0.947 0.000 1.035 396 V CB 2.018 33.464 31.823 -0.629 0.000 1.095 396 V HN 0.267 nan 8.190 nan 0.000 0.442 397 N N 2.831 121.389 118.700 -0.237 0.000 2.416 397 N HA 0.120 4.944 4.740 0.140 0.000 0.265 397 N C 0.644 176.061 175.510 -0.155 0.000 1.195 397 N CA 0.462 53.464 53.050 -0.079 0.000 0.943 397 N CB 1.309 39.812 38.487 0.028 0.000 1.115 397 N HN 0.683 nan 8.380 nan 0.000 0.481 398 E N 2.542 122.636 120.200 -0.177 0.000 2.401 398 E HA -0.082 4.352 4.350 0.140 0.000 0.199 398 E C 0.764 177.300 176.600 -0.108 0.000 1.023 398 E CA 0.921 57.217 56.400 -0.173 0.000 0.859 398 E CB -0.214 29.381 29.700 -0.174 0.000 0.780 398 E HN 0.836 nan 8.360 nan 0.000 0.523 399 I N -2.909 117.620 120.570 -0.069 0.000 3.654 399 I HA 0.299 4.553 4.170 0.140 0.000 0.337 399 I C 0.559 176.645 176.117 -0.051 0.000 1.568 399 I CA -0.459 60.808 61.300 -0.055 0.000 1.115 399 I CB 0.493 38.474 38.000 -0.031 0.000 1.300 399 I HN -0.222 nan 8.210 nan 0.000 0.471 400 T N 1.726 116.244 114.554 -0.060 0.000 2.729 400 T HA 0.281 4.715 4.350 0.140 0.000 0.298 400 T C 0.859 175.520 174.700 -0.065 0.000 1.013 400 T CA 0.328 62.398 62.100 -0.049 0.000 0.957 400 T CB 0.794 69.638 68.868 -0.040 0.000 1.130 400 T HN 0.576 nan 8.240 nan 0.000 0.526 401 T N 0.442 114.962 114.554 -0.056 0.000 2.813 401 T HA 0.291 4.725 4.350 0.140 0.000 0.297 401 T C 1.381 176.031 174.700 -0.083 0.000 1.036 401 T CA -0.542 61.515 62.100 -0.071 0.000 1.044 401 T CB 0.424 69.257 68.868 -0.059 0.000 0.993 401 T HN 0.602 nan 8.240 nan 0.000 0.535 402 R N 0.745 121.182 120.500 -0.105 0.000 2.096 402 R HA -0.093 4.331 4.340 0.140 0.000 0.235 402 R C 2.156 178.414 176.300 -0.070 0.000 1.127 402 R CA 1.779 57.806 56.100 -0.121 0.000 0.968 402 R CB -0.460 29.747 30.300 -0.156 0.000 0.861 402 R HN 0.857 nan 8.270 nan 0.000 0.440 403 D N 0.808 121.179 120.400 -0.048 0.000 2.092 403 D HA -0.211 4.513 4.640 0.140 0.000 0.193 403 D C 1.378 177.671 176.300 -0.012 0.000 0.994 403 D CA 1.479 55.465 54.000 -0.023 0.000 0.828 403 D CB -0.391 40.400 40.800 -0.016 0.000 0.963 403 D HN 0.150 nan 8.370 nan 0.000 0.450 404 K N 0.222 120.613 120.400 -0.015 0.000 2.103 404 K HA 0.140 4.545 4.320 0.140 0.000 0.204 404 K C 2.294 178.896 176.600 0.003 0.000 1.052 404 K CA 0.998 57.285 56.287 -0.001 0.000 0.945 404 K CB -0.131 32.367 32.500 -0.003 0.000 0.722 404 K HN 0.198 nan 8.250 nan 0.000 0.443 405 A N 1.017 123.823 122.820 -0.023 0.000 1.898 405 A HA -0.132 4.272 4.320 0.140 0.000 0.216 405 A C 2.180 179.779 177.584 0.025 0.000 1.181 405 A CA 1.724 53.748 52.037 -0.021 0.000 0.620 405 A CB -0.465 18.493 19.000 -0.070 0.000 0.819 405 A HN 0.152 nan 8.150 nan 0.000 0.442 406 S N 0.041 115.750 115.700 0.016 0.000 2.368 406 S HA -0.034 4.520 4.470 0.140 0.000 0.225 406 S C 2.315 176.957 174.600 0.070 0.000 1.030 406 S CA 1.170 59.400 58.200 0.049 0.000 0.999 406 S CB -0.484 62.743 63.200 0.044 0.000 0.844 406 S HN 0.790 nan 8.310 nan 0.000 0.459 407 A N 1.611 124.464 122.820 0.054 0.000 1.902 407 A HA 0.101 4.505 4.320 0.140 0.000 0.217 407 A C 2.350 179.977 177.584 0.071 0.000 1.181 407 A CA 1.714 53.785 52.037 0.058 0.000 0.623 407 A CB -1.057 17.970 19.000 0.044 0.000 0.818 407 A HN 0.517 nan 8.150 nan 0.000 0.443 408 A N -0.217 122.666 122.820 0.103 0.000 1.930 408 A HA -0.029 4.375 4.320 0.140 0.000 0.217 408 A C 2.107 179.805 177.584 0.191 0.000 1.175 408 A CA 1.414 53.560 52.037 0.181 0.000 0.627 408 A CB -0.552 18.597 19.000 0.248 0.000 0.815 408 A HN 0.497 nan 8.150 nan 0.000 0.443 409 I N -0.404 120.286 120.570 0.200 0.000 2.179 409 I HA -0.244 4.010 4.170 0.140 0.000 0.242 409 I C 2.225 178.302 176.117 -0.065 0.000 1.088 409 I CA 1.132 62.474 61.300 0.071 0.000 1.357 409 I CB -0.300 37.762 38.000 0.103 0.000 1.051 409 I HN 0.262 nan 8.210 nan 0.000 0.409 410 L N 0.467 121.688 121.223 -0.003 0.000 2.265 410 L HA -0.147 4.277 4.340 0.140 0.000 0.215 410 L C 2.555 179.398 176.870 -0.044 0.000 1.117 410 L CA 0.859 55.691 54.840 -0.014 0.000 0.782 410 L CB -0.542 41.554 42.059 0.061 0.000 0.914 410 L HN 0.240 nan 8.230 nan 0.000 0.441 411 A N -1.449 121.340 122.820 -0.052 0.000 2.167 411 A HA -0.002 4.402 4.320 0.140 0.000 0.214 411 A C 1.134 178.637 177.584 -0.134 0.000 1.151 411 A CA 0.313 52.313 52.037 -0.062 0.000 0.735 411 A CB -0.072 18.916 19.000 -0.021 0.000 0.802 411 A HN 0.250 nan 8.150 nan 0.000 0.467 412 Q N 0.216 119.870 119.800 -0.244 0.000 2.382 412 Q HA 0.222 4.646 4.340 0.140 0.000 0.229 412 Q C -0.245 175.641 176.000 -0.190 0.000 1.006 412 Q CA 0.035 55.649 55.803 -0.316 0.000 0.916 412 Q CB -0.183 28.200 28.738 -0.593 0.000 1.235 412 Q HN 0.248 nan 8.270 nan 0.000 0.512 413 T N 1.171 115.631 114.554 -0.157 0.000 2.792 413 T HA 0.267 4.701 4.350 0.140 0.000 0.286 413 T C 1.075 175.723 174.700 -0.086 0.000 0.970 413 T CA 1.040 63.082 62.100 -0.096 0.000 1.187 413 T CB -0.267 68.560 68.868 -0.068 0.000 0.915 413 T HN 0.782 nan 8.240 nan 0.000 0.529 414 G N 3.569 112.324 108.800 -0.075 0.000 2.175 414 G HA2 -0.323 3.722 3.960 0.140 0.000 0.244 414 G HA3 -0.323 3.722 3.960 0.140 0.000 0.244 414 G C 0.427 175.269 174.900 -0.097 0.000 0.982 414 G CA 0.054 45.111 45.100 -0.073 0.000 0.641 414 G HN 0.793 nan 8.290 nan 0.000 0.527 415 K N -1.207 119.127 120.400 -0.109 0.000 3.160 415 K HA -0.194 4.210 4.320 0.140 0.000 0.280 415 K C 0.465 176.985 176.600 -0.133 0.000 1.154 415 K CA 1.217 57.435 56.287 -0.115 0.000 0.822 415 K CB -2.060 30.375 32.500 -0.108 0.000 1.239 415 K HN 1.884 nan 8.250 nan 0.000 0.489 416 S N -1.873 113.734 115.700 -0.156 0.000 2.625 416 S HA 0.890 5.444 4.470 0.140 0.000 0.271 416 S C -0.933 173.541 174.600 -0.210 0.000 1.161 416 S CA -0.481 57.608 58.200 -0.185 0.000 0.820 416 S CB 2.711 65.776 63.200 -0.226 0.000 1.137 416 S HN 0.496 nan 8.310 nan 0.000 0.470 417 A N 0.209 122.895 122.820 -0.223 0.000 2.524 417 A HA 0.873 5.277 4.320 0.140 0.000 0.289 417 A C -2.206 175.201 177.584 -0.295 0.000 1.248 417 A CA -0.867 51.107 52.037 -0.104 0.000 0.712 417 A CB 0.753 19.849 19.000 0.158 0.000 1.312 417 A HN 0.878 nan 8.150 nan 0.000 0.441 418 Y N -0.389 119.949 120.300 0.064 0.000 2.391 418 Y HA 0.546 5.192 4.550 0.160 0.000 0.341 418 Y C -0.109 175.818 175.900 0.044 0.000 0.965 418 Y CA -0.431 57.689 58.100 0.034 0.000 1.067 418 Y CB 1.831 40.296 38.460 0.007 0.000 1.199 418 Y HN 0.544 nan 8.280 nan 0.000 0.450 419 L N 4.904 126.224 121.223 0.161 0.000 2.380 419 L HA 0.297 4.721 4.340 0.140 0.000 0.273 419 L C -0.614 176.369 176.870 0.189 0.000 1.138 419 L CA -0.132 54.810 54.840 0.170 0.000 0.832 419 L CB 0.360 42.542 42.059 0.205 0.000 1.124 419 L HN 0.471 nan 8.230 nan 0.000 0.454 420 I N 4.292 124.957 120.570 0.158 0.000 2.498 420 I HA 0.494 4.748 4.170 0.140 0.000 0.290 420 I C -0.352 175.885 176.117 0.200 0.000 1.032 420 I CA -0.348 60.992 61.300 0.066 0.000 1.073 420 I CB 1.472 39.478 38.000 0.011 0.000 1.251 420 I HN 0.469 nan 8.210 nan 0.000 0.426 421 F N 3.773 123.838 119.950 0.192 0.000 2.789 421 F HA 0.718 5.325 4.527 0.134 0.000 0.319 421 F C -0.795 175.205 175.800 0.333 0.000 1.168 421 F CA -0.986 57.134 58.000 0.201 0.000 0.934 421 F CB 0.986 40.060 39.000 0.124 0.000 1.375 421 F HN 0.422 nan 8.300 nan 0.000 0.480 422 D N -0.947 119.761 120.400 0.513 0.000 2.668 422 D HA 0.237 4.962 4.640 0.140 0.000 0.249 422 D C -0.167 176.394 176.300 0.435 0.000 1.150 422 D CA -0.205 53.995 54.000 0.333 0.000 1.090 422 D CB 0.249 41.136 40.800 0.144 0.000 1.244 422 D HN 0.517 nan 8.370 nan 0.000 0.636 423 D N -0.772 119.776 120.400 0.247 0.000 2.277 423 D HA -0.087 4.637 4.640 0.140 0.000 0.208 423 D C 2.018 178.396 176.300 0.130 0.000 0.962 423 D CA 1.170 55.304 54.000 0.225 0.000 0.865 423 D CB 0.110 40.995 40.800 0.142 0.000 0.939 423 D HN 0.435 nan 8.370 nan 0.000 0.510 424 S N 0.079 115.846 115.700 0.111 0.000 2.355 424 S HA -0.114 4.440 4.470 0.140 0.000 0.222 424 S C 2.245 176.885 174.600 0.068 0.000 1.031 424 S CA 0.888 59.134 58.200 0.077 0.000 0.993 424 S CB -0.684 62.559 63.200 0.072 0.000 0.859 424 S HN 0.037 nan 8.310 nan 0.000 0.453 425 V N 2.679 122.657 119.914 0.106 0.000 2.295 425 V HA -0.161 4.043 4.120 0.140 0.000 0.246 425 V C 2.973 179.031 176.094 -0.059 0.000 1.049 425 V CA 2.232 64.552 62.300 0.032 0.000 1.024 425 V CB -0.942 30.923 31.823 0.071 0.000 0.648 425 V HN 0.547 nan 8.190 nan 0.000 0.447 426 R N 0.358 120.851 120.500 -0.011 0.000 2.096 426 R HA -0.226 4.198 4.340 0.140 0.000 0.240 426 R C 2.362 178.619 176.300 -0.073 0.000 1.139 426 R CA 2.036 58.075 56.100 -0.101 0.000 0.952 426 R CB -0.226 30.034 30.300 -0.066 0.000 0.854 426 R HN 0.462 nan 8.270 nan 0.000 0.436 427 K N 0.078 120.468 120.400 -0.017 0.000 2.211 427 K HA -0.068 4.336 4.320 0.140 0.000 0.203 427 K C 2.011 178.595 176.600 -0.027 0.000 1.050 427 K CA 1.422 57.700 56.287 -0.015 0.000 0.945 427 K CB 0.015 32.520 32.500 0.009 0.000 0.732 427 K HN 0.291 nan 8.250 nan 0.000 0.451 428 S N 0.369 116.050 115.700 -0.031 0.000 2.515 428 S HA -0.052 4.502 4.470 0.140 0.000 0.231 428 S C 0.578 175.145 174.600 -0.055 0.000 0.987 428 S CA 0.216 58.395 58.200 -0.035 0.000 0.936 428 S CB 0.055 63.240 63.200 -0.025 0.000 0.766 428 S HN 0.155 nan 8.310 nan 0.000 0.528 429 L N 1.911 123.086 121.223 -0.081 0.000 2.518 429 L HA 0.441 4.865 4.340 0.140 0.000 0.262 429 L C 0.987 177.797 176.870 -0.101 0.000 0.982 429 L CA 0.151 54.938 54.840 -0.088 0.000 0.873 429 L CB 1.386 43.382 42.059 -0.105 0.000 1.198 429 L HN 0.192 nan 8.230 nan 0.000 0.427 430 S N 1.855 117.504 115.700 -0.085 0.000 2.419 430 S HA -0.195 4.360 4.470 0.140 0.000 0.235 430 S C 1.824 176.348 174.600 -0.127 0.000 1.019 430 S CA 1.212 59.358 58.200 -0.090 0.000 0.982 430 S CB -0.231 62.927 63.200 -0.069 0.000 0.789 430 S HN 0.618 nan 8.310 nan 0.000 0.490 431 K N 1.972 122.287 120.400 -0.142 0.000 2.160 431 K HA 0.036 4.440 4.320 0.140 0.000 0.206 431 K C 1.676 178.057 176.600 -0.366 0.000 1.047 431 K CA 1.524 57.672 56.287 -0.233 0.000 0.930 431 K CB -0.968 31.436 32.500 -0.161 0.000 0.720 431 K HN 0.600 nan 8.250 nan 0.000 0.450 432 I N 0.909 121.352 120.570 -0.211 0.000 2.335 432 I HA -0.285 3.969 4.170 0.140 0.000 0.251 432 I C 1.333 177.365 176.117 -0.141 0.000 1.129 432 I CA 1.368 62.588 61.300 -0.133 0.000 1.402 432 I CB -0.375 37.497 38.000 -0.214 0.000 1.069 432 I HN 0.197 nan 8.210 nan 0.000 0.424 433 D N 0.999 121.309 120.400 -0.150 0.000 2.263 433 D HA -0.143 4.581 4.640 0.140 0.000 0.208 433 D C 2.077 178.307 176.300 -0.116 0.000 0.971 433 D CA 0.894 54.835 54.000 -0.098 0.000 0.867 433 D CB -0.125 40.634 40.800 -0.067 0.000 0.929 433 D HN 0.310 nan 8.370 nan 0.000 0.492 434 K N 0.248 120.498 120.400 -0.250 0.000 2.103 434 K HA -0.087 4.317 4.320 0.140 0.000 0.204 434 K C 2.187 178.655 176.600 -0.219 0.000 1.052 434 K CA 0.608 56.735 56.287 -0.267 0.000 0.945 434 K CB -0.674 31.591 32.500 -0.391 0.000 0.722 434 K HN 0.419 nan 8.250 nan 0.000 0.443 435 Y N 0.937 121.238 120.300 0.003 0.000 2.242 435 Y HA -0.054 4.589 4.550 0.157 0.000 0.291 435 Y C 2.336 178.256 175.900 0.034 0.000 1.137 435 Y CA 0.378 58.492 58.100 0.024 0.000 1.181 435 Y CB -0.433 38.048 38.460 0.034 0.000 0.989 435 Y HN -0.105 nan 8.280 nan 0.000 0.527 436 I N -0.170 120.480 120.570 0.133 0.000 2.252 436 I HA -0.213 4.041 4.170 0.140 0.000 0.245 436 I C 2.694 178.812 176.117 0.001 0.000 1.102 436 I CA 1.393 62.746 61.300 0.087 0.000 1.385 436 I CB -0.809 37.230 38.000 0.066 0.000 1.064 436 I HN 0.277 nan 8.210 nan 0.000 0.414 437 G N 0.987 109.779 108.800 -0.013 0.000 2.422 437 G HA2 -0.255 3.790 3.960 0.140 0.000 0.218 437 G HA3 -0.255 3.790 3.960 0.140 0.000 0.218 437 G C 1.614 176.504 174.900 -0.016 0.000 1.146 437 G CA 0.435 45.509 45.100 -0.043 0.000 0.769 437 G HN 0.251 nan 8.290 nan 0.000 0.547 438 L N 0.760 122.021 121.223 0.064 0.000 2.376 438 L HA 0.280 4.704 4.340 0.140 0.000 0.219 438 L C 1.955 178.867 176.870 0.071 0.000 1.133 438 L CA 1.497 56.407 54.840 0.116 0.000 0.816 438 L CB -0.209 41.947 42.059 0.161 0.000 0.933 438 L HN 0.474 nan 8.230 nan 0.000 0.449 439 G N -1.295 107.522 108.800 0.029 0.000 2.132 439 G HA2 -0.225 3.819 3.960 0.140 0.000 0.228 439 G HA3 -0.225 3.819 3.960 0.140 0.000 0.228 439 G C 0.652 175.581 174.900 0.049 0.000 1.000 439 G CA 0.492 45.600 45.100 0.014 0.000 0.693 439 G HN 0.851 nan 8.290 nan 0.000 0.515 440 V N -3.620 116.346 119.914 0.086 0.000 3.483 440 V HA 0.796 5.000 4.120 0.140 0.000 0.301 440 V C 0.969 177.130 176.094 0.112 0.000 1.389 440 V CA 0.908 63.256 62.300 0.080 0.000 1.101 440 V CB 0.685 32.547 31.823 0.065 0.000 0.971 440 V HN 1.712 nan 8.190 nan 0.000 0.434 441 A N 2.052 124.961 122.820 0.148 0.000 3.105 441 A HA 0.742 5.146 4.320 0.140 0.000 0.336 441 A C -2.397 175.306 177.584 0.198 0.000 1.042 441 A CA -1.426 50.731 52.037 0.200 0.000 0.851 441 A CB -0.081 19.095 19.000 0.294 0.000 1.068 441 A HN 0.410 nan 8.150 nan 0.000 0.477 442 P HA 0.154 nan 4.420 nan 0.000 0.267 442 P C 0.099 177.400 177.300 0.001 0.000 1.201 442 P CA 0.675 63.807 63.100 0.053 0.000 0.775 442 P CB 0.894 32.609 31.700 0.025 0.000 0.854 443 T N -0.560 113.945 114.554 -0.081 0.000 2.883 443 T HA 0.699 5.133 4.350 0.140 0.000 0.301 443 T C -1.669 172.910 174.700 -0.202 0.000 1.158 443 T CA -0.387 61.544 62.100 -0.281 0.000 1.007 443 T CB 1.198 69.804 68.868 -0.438 0.000 1.186 443 T HN 0.581 nan 8.240 nan 0.000 0.499 444 A N 1.774 124.460 122.820 -0.223 0.000 2.610 444 A HA 0.614 5.019 4.320 0.140 0.000 0.291 444 A C -0.169 177.368 177.584 -0.078 0.000 1.086 444 A CA -0.259 51.710 52.037 -0.113 0.000 0.677 444 A CB 1.190 20.151 19.000 -0.065 0.000 1.278 444 A HN 0.846 nan 8.150 nan 0.000 0.414 445 D N -0.073 120.306 120.400 -0.034 0.000 2.349 445 D HA 0.168 4.892 4.640 0.140 0.000 0.224 445 D C 0.545 176.926 176.300 0.135 0.000 1.029 445 D CA 1.001 54.998 54.000 -0.006 0.000 0.879 445 D CB 0.031 40.816 40.800 -0.024 0.000 0.906 445 D HN 0.776 nan 8.370 nan 0.000 0.528 446 S N -1.378 114.410 115.700 0.145 0.000 2.564 446 S HA 0.417 4.971 4.470 0.140 0.000 0.274 446 S C 0.533 175.113 174.600 -0.033 0.000 1.124 446 S CA -0.950 57.325 58.200 0.125 0.000 0.869 446 S CB 1.081 64.302 63.200 0.035 0.000 1.105 446 S HN -0.003 nan 8.310 nan 0.000 0.472 447 L N 1.796 122.864 121.223 -0.258 0.000 2.156 447 L HA 0.004 4.429 4.340 0.140 0.000 0.208 447 L C 2.434 179.194 176.870 -0.184 0.000 1.095 447 L CA 0.713 55.358 54.840 -0.324 0.000 0.770 447 L CB -0.540 41.247 42.059 -0.452 0.000 0.914 447 L HN 0.673 nan 8.230 nan 0.000 0.439 448 V N 0.142 119.978 119.914 -0.131 0.000 2.295 448 V HA -0.312 3.892 4.120 0.140 0.000 0.246 448 V C 2.505 178.548 176.094 -0.084 0.000 1.049 448 V CA 1.850 64.094 62.300 -0.094 0.000 1.024 448 V CB -0.414 31.369 31.823 -0.066 0.000 0.648 448 V HN 0.420 nan 8.190 nan 0.000 0.447 449 K N -0.530 119.828 120.400 -0.069 0.000 2.057 449 K HA -0.117 4.288 4.320 0.140 0.000 0.207 449 K C 2.180 178.733 176.600 -0.078 0.000 1.049 449 K CA 1.282 57.533 56.287 -0.060 0.000 0.931 449 K CB -0.291 32.184 32.500 -0.042 0.000 0.714 449 K HN 0.310 nan 8.250 nan 0.000 0.440 450 L N 0.512 121.678 121.223 -0.095 0.000 2.046 450 L HA -0.150 4.275 4.340 0.140 0.000 0.208 450 L C 2.277 179.058 176.870 -0.149 0.000 1.077 450 L CA 1.808 56.577 54.840 -0.118 0.000 0.747 450 L CB -0.874 41.107 42.059 -0.130 0.000 0.896 450 L HN 0.352 nan 8.230 nan 0.000 0.432 451 G N -0.135 108.570 108.800 -0.158 0.000 2.446 451 G HA2 -0.359 3.685 3.960 0.140 0.000 0.217 451 G HA3 -0.359 3.685 3.960 0.140 0.000 0.217 451 G C 1.592 176.407 174.900 -0.142 0.000 1.168 451 G CA 1.031 46.025 45.100 -0.177 0.000 0.771 451 G HN 0.245 nan 8.290 nan 0.000 0.551 452 K N 0.305 120.643 120.400 -0.104 0.000 2.103 452 K HA 0.026 4.430 4.320 0.140 0.000 0.207 452 K C 2.535 179.090 176.600 -0.075 0.000 1.048 452 K CA 1.335 57.575 56.287 -0.079 0.000 0.930 452 K CB -0.397 32.067 32.500 -0.060 0.000 0.716 452 K HN 0.381 nan 8.250 nan 0.000 0.444 453 M N 0.274 119.828 119.600 -0.078 0.000 2.086 453 M HA -0.104 4.460 4.480 0.140 0.000 0.261 453 M C 1.281 177.541 176.300 -0.066 0.000 1.067 453 M CA 1.515 56.777 55.300 -0.062 0.000 1.116 453 M CB -0.046 32.519 32.600 -0.058 0.000 1.348 453 M HN 0.011 nan 8.290 nan 0.000 0.407 454 E N -0.336 119.795 120.200 -0.116 0.000 2.474 454 E HA 0.171 4.605 4.350 0.140 0.000 0.195 454 E C 0.903 177.408 176.600 -0.159 0.000 1.039 454 E CA 0.477 56.795 56.400 -0.136 0.000 0.881 454 E CB 0.363 29.887 29.700 -0.293 0.000 0.970 454 E HN 0.599 nan 8.360 nan 0.000 0.486 455 G N 1.984 110.705 108.800 -0.132 0.000 2.182 455 G HA2 -0.275 3.769 3.960 0.140 0.000 0.248 455 G HA3 -0.275 3.769 3.960 0.140 0.000 0.248 455 G C 0.119 174.929 174.900 -0.149 0.000 1.042 455 G CA 0.153 45.193 45.100 -0.100 0.000 0.775 455 G HN 0.244 nan 8.290 nan 0.000 0.501 456 I N 0.271 120.709 120.570 -0.220 0.000 2.404 456 I HA 0.248 4.502 4.170 0.140 0.000 0.293 456 I C 0.161 176.192 176.117 -0.142 0.000 0.992 456 I CA -1.036 60.128 61.300 -0.227 0.000 1.149 456 I CB 1.587 39.372 38.000 -0.359 0.000 1.315 456 I HN 0.057 nan 8.210 nan 0.000 0.446 457 D N 5.245 125.586 120.400 -0.097 0.000 2.433 457 D HA -0.032 4.692 4.640 0.140 0.000 0.274 457 D C 1.239 177.490 176.300 -0.083 0.000 1.344 457 D CA 0.437 54.394 54.000 -0.072 0.000 0.989 457 D CB 1.193 41.965 40.800 -0.046 0.000 1.116 457 D HN 0.769 nan 8.370 nan 0.000 0.533 458 G N 4.320 113.068 108.800 -0.087 0.000 2.418 458 G HA2 -0.269 3.775 3.960 0.140 0.000 0.217 458 G HA3 -0.269 3.775 3.960 0.140 0.000 0.217 458 G C 1.505 176.354 174.900 -0.084 0.000 1.158 458 G CA 0.525 45.568 45.100 -0.096 0.000 0.771 458 G HN 0.489 nan 8.290 nan 0.000 0.545 459 K N 0.478 120.841 120.400 -0.062 0.000 2.062 459 K HA 0.160 4.564 4.320 0.140 0.000 0.205 459 K C 2.939 179.514 176.600 -0.042 0.000 1.051 459 K CA 0.833 57.090 56.287 -0.049 0.000 0.941 459 K CB -0.161 32.318 32.500 -0.035 0.000 0.719 459 K HN 0.250 nan 8.250 nan 0.000 0.440 460 A N 1.486 124.284 122.820 -0.037 0.000 1.930 460 A HA -0.141 4.263 4.320 0.140 0.000 0.217 460 A C 2.087 179.653 177.584 -0.030 0.000 1.175 460 A CA 1.058 53.082 52.037 -0.022 0.000 0.627 460 A CB -0.455 18.537 19.000 -0.013 0.000 0.815 460 A HN 0.226 nan 8.150 nan 0.000 0.443 461 L N -0.156 121.032 121.223 -0.058 0.000 2.083 461 L HA -0.105 4.320 4.340 0.140 0.000 0.209 461 L C 2.395 179.205 176.870 -0.099 0.000 1.083 461 L CA 2.765 57.556 54.840 -0.081 0.000 0.752 461 L CB -1.073 40.911 42.059 -0.126 0.000 0.899 461 L HN 0.357 nan 8.230 nan 0.000 0.433 462 T N -0.832 113.658 114.554 -0.107 0.000 2.708 462 T HA -0.181 4.253 4.350 0.140 0.000 0.266 462 T C 1.766 176.431 174.700 -0.058 0.000 1.037 462 T CA 1.550 63.582 62.100 -0.113 0.000 1.146 462 T CB -0.181 68.630 68.868 -0.096 0.000 0.865 462 T HN 0.264 nan 8.240 nan 0.000 0.435 463 E N 0.715 120.895 120.200 -0.032 0.000 2.077 463 E HA -0.067 4.367 4.350 0.140 0.000 0.193 463 E C 2.470 179.081 176.600 0.019 0.000 0.989 463 E CA 1.133 57.531 56.400 -0.004 0.000 0.800 463 E CB -0.695 29.005 29.700 0.000 0.000 0.746 463 E HN 0.347 nan 8.360 nan 0.000 0.452 464 T N -0.300 114.265 114.554 0.019 0.000 2.720 464 T HA -0.119 4.316 4.350 0.140 0.000 0.268 464 T C 1.850 176.597 174.700 0.078 0.000 1.037 464 T CA 1.378 63.510 62.100 0.053 0.000 1.144 464 T CB -0.228 68.662 68.868 0.037 0.000 0.864 464 T HN -0.007 nan 8.240 nan 0.000 0.444 465 V N 1.383 121.315 119.914 0.031 0.000 2.453 465 V HA -0.079 4.125 4.120 0.140 0.000 0.247 465 V C 2.813 178.974 176.094 0.112 0.000 1.048 465 V CA 1.464 63.807 62.300 0.072 0.000 1.049 465 V CB -1.092 30.715 31.823 -0.026 0.000 0.672 465 V HN 0.500 nan 8.190 nan 0.000 0.457 466 A N 0.339 123.194 122.820 0.058 0.000 1.908 466 A HA -0.277 4.127 4.320 0.140 0.000 0.218 466 A C 2.397 180.020 177.584 0.066 0.000 1.181 466 A CA 2.222 54.293 52.037 0.057 0.000 0.627 466 A CB -0.564 18.454 19.000 0.030 0.000 0.818 466 A HN 0.505 nan 8.150 nan 0.000 0.445 467 R N -2.075 118.470 120.500 0.075 0.000 2.073 467 R HA -0.192 4.232 4.340 0.140 0.000 0.234 467 R C 2.106 178.463 176.300 0.094 0.000 1.134 467 R CA 1.930 58.074 56.100 0.072 0.000 0.952 467 R CB -0.566 29.781 30.300 0.078 0.000 0.850 467 R HN 0.580 nan 8.270 nan 0.000 0.433 468 Y N 1.729 122.053 120.300 0.039 0.000 2.181 468 Y HA -0.196 4.441 4.550 0.145 0.000 0.288 468 Y C 1.686 177.612 175.900 0.043 0.000 1.146 468 Y CA 1.994 60.123 58.100 0.047 0.000 1.164 468 Y CB -0.246 38.246 38.460 0.054 0.000 0.982 468 Y HN 0.192 nan 8.280 nan 0.000 0.515 469 N N -0.370 118.353 118.700 0.037 0.000 2.244 469 N HA -0.146 4.678 4.740 0.140 0.000 0.183 469 N C 1.938 177.398 175.510 -0.083 0.000 1.016 469 N CA 1.419 54.449 53.050 -0.032 0.000 0.866 469 N CB -0.440 38.091 38.487 0.074 0.000 0.980 469 N HN 0.306 nan 8.380 nan 0.000 0.430 470 S N 0.874 116.543 115.700 -0.052 0.000 2.383 470 S HA 0.043 4.597 4.470 0.140 0.000 0.227 470 S C 2.025 176.569 174.600 -0.093 0.000 1.026 470 S CA 0.606 58.775 58.200 -0.052 0.000 0.981 470 S CB -0.129 63.056 63.200 -0.023 0.000 0.818 470 S HN 0.269 nan 8.310 nan 0.000 0.472 471 L N 0.838 121.973 121.223 -0.147 0.000 2.109 471 L HA -0.034 4.390 4.340 0.140 0.000 0.207 471 L C 2.298 179.038 176.870 -0.217 0.000 1.086 471 L CA 0.623 55.363 54.840 -0.167 0.000 0.760 471 L CB -0.729 41.225 42.059 -0.175 0.000 0.910 471 L HN 0.177 nan 8.230 nan 0.000 0.437 472 V N -0.751 118.960 119.914 -0.338 0.000 2.295 472 V HA -0.314 3.890 4.120 0.140 0.000 0.246 472 V C 2.744 178.761 176.094 -0.128 0.000 1.049 472 V CA 2.149 64.289 62.300 -0.267 0.000 1.024 472 V CB -0.416 31.244 31.823 -0.272 0.000 0.648 472 V HN 0.467 nan 8.190 nan 0.000 0.447 473 S N 0.431 116.070 115.700 -0.102 0.000 2.370 473 S HA -0.201 4.353 4.470 0.140 0.000 0.226 473 S C 2.212 176.782 174.600 -0.049 0.000 1.033 473 S CA 2.168 60.335 58.200 -0.056 0.000 1.011 473 S CB -0.375 62.803 63.200 -0.038 0.000 0.852 473 S HN 0.810 nan 8.310 nan 0.000 0.457 474 S N -0.461 115.205 115.700 -0.057 0.000 2.489 474 S HA 0.293 4.848 4.470 0.140 0.000 0.228 474 S C 1.622 176.196 174.600 -0.044 0.000 0.995 474 S CA 1.106 59.280 58.200 -0.043 0.000 0.934 474 S CB -0.412 62.763 63.200 -0.041 0.000 0.771 474 S HN 1.375 nan 8.310 nan 0.000 0.522 475 G N -0.319 108.446 108.800 -0.058 0.000 2.157 475 G HA2 0.056 4.100 3.960 0.140 0.000 0.248 475 G HA3 0.056 4.100 3.960 0.140 0.000 0.248 475 G C 0.039 174.914 174.900 -0.042 0.000 0.979 475 G CA 0.324 45.396 45.100 -0.048 0.000 0.650 475 G HN 1.275 nan 8.290 nan 0.000 0.529 476 K N 0.164 120.535 120.400 -0.048 0.000 2.535 476 K HA 0.670 5.074 4.320 0.140 0.000 0.250 476 K C -0.813 175.765 176.600 -0.036 0.000 0.948 476 K CA -0.060 56.207 56.287 -0.033 0.000 0.796 476 K CB 1.555 34.040 32.500 -0.026 0.000 1.216 476 K HN 0.449 nan 8.250 nan 0.000 0.432 477 D N 2.434 122.826 120.400 -0.013 0.000 2.441 477 D HA 0.087 4.811 4.640 0.140 0.000 0.221 477 D C 1.178 177.476 176.300 -0.002 0.000 1.156 477 D CA 0.436 54.444 54.000 0.014 0.000 0.896 477 D CB 0.986 41.837 40.800 0.086 0.000 1.028 477 D HN 0.547 nan 8.370 nan 0.000 0.509 478 T N -0.078 114.458 114.554 -0.030 0.000 3.148 478 T HA -0.009 4.425 4.350 0.140 0.000 0.253 478 T C 0.924 175.549 174.700 -0.126 0.000 1.134 478 T CA 0.190 62.254 62.100 -0.061 0.000 1.051 478 T CB 0.263 69.099 68.868 -0.053 0.000 0.959 478 T HN 0.120 nan 8.240 nan 0.000 0.525 479 D N 0.805 121.112 120.400 -0.156 0.000 2.202 479 D HA 0.179 4.903 4.640 0.140 0.000 0.214 479 D C 0.798 176.618 176.300 -0.800 0.000 0.967 479 D CA 0.816 54.557 54.000 -0.432 0.000 0.871 479 D CB -0.038 40.589 40.800 -0.288 0.000 1.020 479 D HN 0.529 nan 8.370 nan 0.000 0.474 480 F N -0.120 119.844 119.950 0.023 0.000 2.798 480 F HA 0.230 4.847 4.527 0.150 0.000 0.328 480 F C 0.102 175.906 175.800 0.006 0.000 1.098 480 F CA -0.250 57.755 58.000 0.008 0.000 1.172 480 F CB 0.615 39.606 39.000 -0.015 0.000 1.072 480 F HN -0.274 nan 8.300 nan 0.000 0.555 481 E N 0.774 121.033 120.200 0.097 0.000 2.791 481 E HA -0.281 4.154 4.350 0.140 0.000 0.271 481 E C 0.560 177.208 176.600 0.081 0.000 1.044 481 E CA 0.165 56.605 56.400 0.067 0.000 0.814 481 E CB -1.035 28.691 29.700 0.043 0.000 1.400 481 E HN 0.456 nan 8.360 nan 0.000 0.423 482 R N 1.725 122.294 120.500 0.115 0.000 2.484 482 R HA 0.036 4.460 4.340 0.140 0.000 0.293 482 R C -1.367 174.971 176.300 0.063 0.000 1.023 482 R CA -0.584 55.571 56.100 0.091 0.000 1.037 482 R CB 0.600 30.983 30.300 0.137 0.000 0.951 482 R HN -0.087 nan 8.270 nan 0.000 0.418 483 P HA -0.025 nan 4.420 nan 0.000 0.240 483 P C -0.760 176.553 177.300 0.021 0.000 1.190 483 P CA 0.569 63.683 63.100 0.024 0.000 0.781 483 P CB 0.262 31.970 31.700 0.014 0.000 0.931 484 N N 0.765 119.484 118.700 0.032 0.000 2.410 484 N HA 0.281 5.105 4.740 0.140 0.000 0.287 484 N C -1.345 174.198 175.510 0.055 0.000 1.044 484 N CA -0.429 52.639 53.050 0.030 0.000 0.881 484 N CB 1.450 39.950 38.487 0.022 0.000 1.405 484 N HN -0.113 nan 8.380 nan 0.000 0.490 485 L N 5.717 126.965 121.223 0.042 0.000 2.470 485 L HA 0.406 4.830 4.340 0.140 0.000 0.253 485 L C -1.459 175.435 176.870 0.039 0.000 1.163 485 L CA -1.134 53.738 54.840 0.054 0.000 0.932 485 L CB 1.790 43.831 42.059 -0.030 0.000 1.213 485 L HN 0.420 nan 8.230 nan 0.000 0.485 486 P HA 0.065 nan 4.420 nan 0.000 0.230 486 P C 0.202 177.533 177.300 0.052 0.000 1.168 486 P CA 0.529 63.656 63.100 0.046 0.000 0.793 486 P CB 0.696 32.420 31.700 0.041 0.000 0.851 487 R N -1.030 119.522 120.500 0.086 0.000 2.643 487 R HA 0.662 5.086 4.340 0.140 0.000 0.269 487 R C -1.091 175.291 176.300 0.137 0.000 1.037 487 R CA -0.755 55.401 56.100 0.094 0.000 0.894 487 R CB 2.115 32.479 30.300 0.107 0.000 1.238 487 R HN -0.094 nan 8.270 nan 0.000 0.459 488 A N 2.654 125.538 122.820 0.107 0.000 2.316 488 A HA 0.475 4.880 4.320 0.140 0.000 0.284 488 A C -0.142 177.556 177.584 0.190 0.000 1.115 488 A CA -0.508 51.610 52.037 0.135 0.000 0.812 488 A CB 0.302 19.350 19.000 0.080 0.000 1.064 488 A HN 0.607 nan 8.150 nan 0.000 0.489 489 L N 2.928 124.305 121.223 0.258 0.000 2.358 489 L HA 0.300 4.724 4.340 0.140 0.000 0.274 489 L C 0.654 177.701 176.870 0.295 0.000 1.136 489 L CA 0.057 55.067 54.840 0.285 0.000 0.970 489 L CB -0.756 41.495 42.059 0.320 0.000 1.314 489 L HN 0.995 nan 8.230 nan 0.000 0.427 490 N N 0.803 119.617 118.700 0.190 0.000 2.228 490 N HA 0.053 4.877 4.740 0.140 0.000 0.237 490 N C -0.400 175.135 175.510 0.041 0.000 1.382 490 N CA -0.465 52.673 53.050 0.146 0.000 0.787 490 N CB 0.796 39.359 38.487 0.126 0.000 1.320 490 N HN 0.484 nan 8.380 nan 0.000 0.507 491 E N 1.166 121.361 120.200 -0.007 0.000 2.165 491 E HA 0.458 4.893 4.350 0.140 0.000 0.266 491 E C 0.763 177.297 176.600 -0.111 0.000 0.889 491 E CA 0.029 56.410 56.400 -0.032 0.000 0.756 491 E CB 1.352 31.061 29.700 0.016 0.000 1.131 491 E HN 0.358 nan 8.360 nan 0.000 0.411 492 G N 4.542 113.266 108.800 -0.126 0.000 2.550 492 G HA2 -0.316 3.728 3.960 0.140 0.000 0.277 492 G HA3 -0.316 3.728 3.960 0.140 0.000 0.277 492 G C -0.079 174.613 174.900 -0.347 0.000 1.190 492 G CA 0.069 45.077 45.100 -0.153 0.000 0.971 492 G HN 0.628 nan 8.290 nan 0.000 0.559 493 N N -0.183 118.330 118.700 -0.312 0.000 2.434 493 N HA 0.651 5.475 4.740 0.140 0.000 0.266 493 N C -0.586 174.505 175.510 -0.698 0.000 1.223 493 N CA -0.091 52.672 53.050 -0.479 0.000 0.972 493 N CB 0.430 38.691 38.487 -0.378 0.000 1.207 493 N HN 0.453 nan 8.380 nan 0.000 0.525 494 Y N -0.338 119.740 120.300 -0.370 0.000 2.528 494 Y HA 0.466 5.099 4.550 0.138 0.000 0.335 494 Y C -0.508 174.965 175.900 -0.712 0.000 1.093 494 Y CA -0.503 57.386 58.100 -0.353 0.000 1.134 494 Y CB 1.026 39.361 38.460 -0.208 0.000 1.253 494 Y HN 0.364 nan 8.280 nan 0.000 0.478 495 Y N -0.031 120.098 120.300 -0.285 0.000 2.545 495 Y HA 0.786 5.419 4.550 0.140 0.000 0.348 495 Y C -0.444 175.171 175.900 -0.474 0.000 1.002 495 Y CA -1.378 56.429 58.100 -0.489 0.000 1.039 495 Y CB 2.152 40.014 38.460 -0.997 0.000 1.271 495 Y HN 0.628 nan 8.280 nan 0.000 0.467 496 A N 2.641 125.400 122.820 -0.102 0.000 2.422 496 A HA 0.865 5.269 4.320 0.140 0.000 0.302 496 A C -1.506 176.156 177.584 0.130 0.000 1.041 496 A CA -0.626 51.420 52.037 0.015 0.000 0.708 496 A CB 0.849 19.863 19.000 0.024 0.000 1.257 496 A HN 0.693 nan 8.150 nan 0.000 0.414 497 I N 1.711 122.391 120.570 0.183 0.000 2.439 497 I HA 0.265 4.519 4.170 0.140 0.000 0.283 497 I C 0.074 176.204 176.117 0.021 0.000 1.023 497 I CA -0.276 61.095 61.300 0.120 0.000 1.100 497 I CB 1.894 39.941 38.000 0.080 0.000 1.238 497 I HN 0.822 nan 8.210 nan 0.000 0.445 498 E N 6.685 126.828 120.200 -0.096 0.000 2.299 498 E HA 0.356 4.790 4.350 0.140 0.000 0.272 498 E C -0.962 175.452 176.600 -0.310 0.000 1.043 498 E CA -0.351 55.751 56.400 -0.497 0.000 0.895 498 E CB 1.002 30.407 29.700 -0.491 0.000 1.011 498 E HN 0.491 nan 8.360 nan 0.000 0.432 499 V N 1.153 120.878 119.914 -0.315 0.000 2.914 499 V HA 0.812 5.016 4.120 0.140 0.000 0.314 499 V C -0.353 175.647 176.094 -0.156 0.000 1.084 499 V CA -0.655 61.536 62.300 -0.182 0.000 0.963 499 V CB 1.963 33.718 31.823 -0.113 0.000 1.025 499 V HN 0.625 nan 8.190 nan 0.000 0.432 500 T N 2.751 117.242 114.554 -0.106 0.000 2.853 500 T HA 0.672 5.106 4.350 0.140 0.000 0.311 500 T C -3.150 171.545 174.700 -0.008 0.000 1.307 500 T CA -1.196 60.860 62.100 -0.074 0.000 1.019 500 T CB 2.462 71.255 68.868 -0.125 0.000 1.264 500 T HN 0.742 nan 8.240 nan 0.000 0.497 501 P HA 0.518 nan 4.420 nan 0.000 0.275 501 P C -0.769 176.681 177.300 0.250 0.000 1.228 501 P CA -0.041 63.160 63.100 0.168 0.000 0.786 501 P CB 0.755 32.597 31.700 0.237 0.000 0.927 502 G N 0.521 109.455 108.800 0.224 0.000 2.660 502 G HA2 0.479 4.524 3.960 0.140 0.000 0.294 502 G HA3 0.479 4.524 3.960 0.140 0.000 0.294 502 G C -1.112 173.906 174.900 0.197 0.000 1.369 502 G CA -0.683 44.564 45.100 0.245 0.000 0.912 502 G HN 0.312 nan 8.290 nan 0.000 0.479 503 V N 0.820 120.833 119.914 0.165 0.000 2.599 503 V HA 0.167 4.371 4.120 0.140 0.000 0.300 503 V C 0.943 177.130 176.094 0.155 0.000 1.034 503 V CA 0.703 63.055 62.300 0.088 0.000 1.115 503 V CB 0.966 32.810 31.823 0.036 0.000 0.934 503 V HN 1.005 nan 8.190 nan 0.000 0.485 504 H N 3.360 122.448 119.070 0.029 0.000 2.573 504 H HA 0.305 4.978 4.556 0.195 0.000 0.236 504 H C -0.501 174.888 175.328 0.102 0.000 0.907 504 H CA 0.139 56.233 56.048 0.077 0.000 1.058 504 H CB 0.716 30.567 29.762 0.148 0.000 1.417 504 H HN 0.600 nan 8.280 nan 0.000 0.425 505 Y N 0.748 120.951 120.300 -0.162 0.000 2.519 505 Y HA 0.389 5.016 4.550 0.129 0.000 0.336 505 Y C -1.311 174.441 175.900 -0.247 0.000 1.089 505 Y CA -0.555 57.385 58.100 -0.268 0.000 1.025 505 Y CB 1.539 39.837 38.460 -0.270 0.000 1.318 505 Y HN 0.169 nan 8.280 nan 0.000 0.452 506 T N 3.384 117.462 114.554 -0.794 0.000 2.801 506 T HA 0.262 4.696 4.350 0.140 0.000 0.306 506 T C 0.499 174.949 174.700 -0.417 0.000 1.020 506 T CA -0.731 60.996 62.100 -0.622 0.000 0.948 506 T CB 1.025 69.231 68.868 -1.103 0.000 0.962 506 T HN 0.721 nan 8.240 nan 0.000 0.465 507 M N 2.725 122.313 119.600 -0.020 0.000 2.374 507 M HA 0.213 4.777 4.480 0.140 0.000 0.264 507 M C 1.561 177.945 176.300 0.141 0.000 1.067 507 M CA 0.631 56.038 55.300 0.179 0.000 1.103 507 M CB -0.387 32.365 32.600 0.254 0.000 1.402 507 M HN 0.854 nan 8.290 nan 0.000 0.444 508 G N -1.140 107.740 108.800 0.134 0.000 2.547 508 G HA2 0.609 4.653 3.960 0.140 0.000 0.291 508 G HA3 0.609 4.653 3.960 0.140 0.000 0.291 508 G C 0.014 174.985 174.900 0.119 0.000 1.211 508 G CA -0.094 45.094 45.100 0.147 0.000 0.950 508 G HN 0.513 nan 8.290 nan 0.000 0.504 509 G N -2.246 106.602 108.800 0.079 0.000 2.368 509 G HA2 0.425 4.469 3.960 0.140 0.000 0.269 509 G HA3 0.425 4.469 3.960 0.140 0.000 0.269 509 G C -0.900 174.003 174.900 0.006 0.000 1.291 509 G CA 0.062 45.191 45.100 0.048 0.000 0.903 509 G HN 1.401 nan 8.290 nan 0.000 0.483 510 V N 1.958 121.866 119.914 -0.010 0.000 2.740 510 V HA 0.471 4.675 4.120 0.140 0.000 0.303 510 V C 0.956 177.031 176.094 -0.032 0.000 1.054 510 V CA -0.039 62.246 62.300 -0.024 0.000 1.106 510 V CB 0.539 32.346 31.823 -0.027 0.000 0.957 510 V HN 0.594 nan 8.190 nan 0.000 0.486 511 M N 8.220 127.801 119.600 -0.032 0.000 2.188 511 M HA 0.411 4.975 4.480 0.140 0.000 0.354 511 M C -0.310 175.966 176.300 -0.040 0.000 1.342 511 M CA 0.242 55.522 55.300 -0.033 0.000 1.117 511 M CB 0.391 32.976 32.600 -0.026 0.000 1.670 511 M HN 0.643 nan 8.290 nan 0.000 0.466 512 I N -0.623 119.921 120.570 -0.043 0.000 2.892 512 I HA 0.682 4.936 4.170 0.140 0.000 0.306 512 I C -0.732 175.384 176.117 -0.002 0.000 1.078 512 I CA -1.126 60.157 61.300 -0.028 0.000 1.032 512 I CB 1.947 39.935 38.000 -0.021 0.000 1.229 512 I HN 0.571 nan 8.210 nan 0.000 0.435 513 D N 0.793 121.207 120.400 0.023 0.000 2.539 513 D HA 0.222 4.946 4.640 0.140 0.000 0.280 513 D C 1.050 177.416 176.300 0.110 0.000 1.208 513 D CA 0.009 54.037 54.000 0.048 0.000 1.088 513 D CB 0.139 40.957 40.800 0.031 0.000 1.149 513 D HN 0.744 nan 8.370 nan 0.000 0.596 514 T N -3.484 111.135 114.554 0.109 0.000 3.113 514 T HA 0.015 4.449 4.350 0.140 0.000 0.263 514 T C 1.048 175.811 174.700 0.106 0.000 1.143 514 T CA 0.498 62.675 62.100 0.128 0.000 1.090 514 T CB -0.298 68.613 68.868 0.072 0.000 0.922 514 T HN 0.353 nan 8.240 nan 0.000 0.521 515 K N 0.899 121.369 120.400 0.117 0.000 2.397 515 K HA 0.605 5.009 4.320 0.140 0.000 0.202 515 K C 0.994 177.728 176.600 0.223 0.000 1.022 515 K CA 0.262 56.632 56.287 0.138 0.000 1.141 515 K CB 0.284 32.868 32.500 0.139 0.000 0.857 515 K HN 0.322 nan 8.250 nan 0.000 0.514 516 A N 1.498 124.459 122.820 0.235 0.000 2.905 516 A HA -0.221 4.183 4.320 0.140 0.000 0.260 516 A C -0.365 177.347 177.584 0.213 0.000 1.398 516 A CA 0.882 53.083 52.037 0.274 0.000 0.840 516 A CB -1.984 17.220 19.000 0.341 0.000 1.059 516 A HN 0.489 nan 8.150 nan 0.000 0.647 517 E N -0.179 120.050 120.200 0.047 0.000 2.289 517 E HA 0.420 4.854 4.350 0.140 0.000 0.278 517 E C 0.163 176.663 176.600 -0.167 0.000 1.032 517 E CA -0.505 55.752 56.400 -0.238 0.000 0.854 517 E CB 1.404 30.977 29.700 -0.212 0.000 1.046 517 E HN 0.311 nan 8.360 nan 0.000 0.409 518 V N 4.820 124.600 119.914 -0.224 0.000 2.637 518 V HA 0.091 4.295 4.120 0.140 0.000 0.296 518 V C 0.291 176.311 176.094 -0.124 0.000 1.046 518 V CA 0.470 62.689 62.300 -0.135 0.000 1.066 518 V CB 0.585 32.335 31.823 -0.122 0.000 0.968 518 V HN 0.665 nan 8.190 nan 0.000 0.483 519 M N 4.323 123.875 119.600 -0.080 0.000 2.664 519 M HA 0.461 5.026 4.480 0.140 0.000 0.314 519 M C -0.063 176.206 176.300 -0.051 0.000 1.200 519 M CA -0.746 54.516 55.300 -0.063 0.000 0.916 519 M CB 2.018 34.592 32.600 -0.043 0.000 1.717 519 M HN 0.821 nan 8.290 nan 0.000 0.470 520 N N 0.927 119.600 118.700 -0.044 0.000 2.495 520 N HA 0.448 5.272 4.740 0.140 0.000 0.294 520 N C 0.487 175.979 175.510 -0.029 0.000 1.276 520 N CA -0.283 52.745 53.050 -0.037 0.000 0.973 520 N CB 0.088 38.554 38.487 -0.035 0.000 1.143 520 N HN 0.687 nan 8.380 nan 0.000 0.589 521 A N -0.553 122.252 122.820 -0.026 0.000 2.019 521 A HA -0.100 4.304 4.320 0.140 0.000 0.219 521 A C 1.533 179.107 177.584 -0.017 0.000 1.164 521 A CA 1.139 53.163 52.037 -0.022 0.000 0.644 521 A CB -0.654 18.332 19.000 -0.022 0.000 0.805 521 A HN 0.709 nan 8.150 nan 0.000 0.449 522 K N -0.703 119.687 120.400 -0.017 0.000 2.522 522 K HA 0.093 4.497 4.320 0.140 0.000 0.194 522 K C -0.351 176.242 176.600 -0.012 0.000 1.026 522 K CA 0.210 56.489 56.287 -0.013 0.000 1.119 522 K CB 0.093 32.585 32.500 -0.013 0.000 0.856 522 K HN 0.356 nan 8.250 nan 0.000 0.513 523 K N 0.616 121.007 120.400 -0.015 0.000 3.129 523 K HA -0.216 4.189 4.320 0.140 0.000 0.273 523 K C -0.933 175.657 176.600 -0.016 0.000 1.123 523 K CA 0.767 57.045 56.287 -0.014 0.000 0.800 523 K CB -1.799 30.697 32.500 -0.007 0.000 1.238 523 K HN 0.334 nan 8.250 nan 0.000 0.492 524 Q N 0.136 119.923 119.800 -0.022 0.000 2.241 524 Q HA 0.474 4.898 4.340 0.140 0.000 0.254 524 Q C -0.019 175.958 176.000 -0.038 0.000 0.917 524 Q CA -1.036 54.754 55.803 -0.023 0.000 0.919 524 Q CB 1.981 30.708 28.738 -0.019 0.000 1.237 524 Q HN 0.015 nan 8.270 nan 0.000 0.434 525 V N 3.494 123.383 119.914 -0.042 0.000 2.655 525 V HA 0.010 4.214 4.120 0.140 0.000 0.300 525 V C 0.212 176.255 176.094 -0.086 0.000 1.044 525 V CA 0.302 62.556 62.300 -0.076 0.000 1.095 525 V CB 0.308 32.087 31.823 -0.075 0.000 0.952 525 V HN 0.633 nan 8.190 nan 0.000 0.485 526 I N 7.306 127.799 120.570 -0.128 0.000 2.291 526 I HA 0.266 4.520 4.170 0.140 0.000 0.290 526 I C -2.169 173.840 176.117 -0.180 0.000 1.050 526 I CA -1.808 59.421 61.300 -0.119 0.000 1.245 526 I CB 1.217 39.149 38.000 -0.112 0.000 1.405 526 I HN 0.470 nan 8.210 nan 0.000 0.478 527 P HA 0.053 nan 4.420 nan 0.000 0.263 527 P C 0.911 178.059 177.300 -0.254 0.000 1.195 527 P CA 0.654 63.679 63.100 -0.125 0.000 0.762 527 P CB 0.622 32.393 31.700 0.119 0.000 0.799 528 G N 2.037 110.377 108.800 -0.767 0.000 2.217 528 G HA2 -0.238 3.806 3.960 0.140 0.000 0.246 528 G HA3 -0.238 3.806 3.960 0.140 0.000 0.246 528 G C -0.355 174.366 174.900 -0.299 0.000 0.990 528 G CA -0.200 44.557 45.100 -0.573 0.000 0.627 528 G HN 0.583 nan 8.290 nan 0.000 0.522 529 L N 1.381 122.341 121.223 -0.437 0.000 2.287 529 L HA 0.839 5.263 4.340 0.140 0.000 0.287 529 L C -0.598 175.967 176.870 -0.507 0.000 1.022 529 L CA -1.698 52.977 54.840 -0.276 0.000 0.814 529 L CB 0.627 42.583 42.059 -0.172 0.000 1.217 529 L HN 0.143 nan 8.230 nan 0.000 0.420 530 Y N 2.687 122.947 120.300 -0.066 0.000 2.562 530 Y HA 0.835 5.469 4.550 0.139 0.000 0.343 530 Y C 0.652 176.545 175.900 -0.012 0.000 1.025 530 Y CA -0.601 57.477 58.100 -0.037 0.000 1.082 530 Y CB 2.405 40.851 38.460 -0.024 0.000 1.264 530 Y HN 0.647 nan 8.280 nan 0.000 0.478 531 G N 0.044 108.933 108.800 0.147 0.000 2.638 531 G HA2 0.747 4.792 3.960 0.140 0.000 0.302 531 G HA3 0.747 4.792 3.960 0.140 0.000 0.302 531 G C -1.930 173.030 174.900 0.100 0.000 1.365 531 G CA -0.802 44.349 45.100 0.085 0.000 0.987 531 G HN 0.818 nan 8.290 nan 0.000 0.495 532 A N 0.337 123.208 122.820 0.084 0.000 2.540 532 A HA 1.059 5.463 4.320 0.140 0.000 0.297 532 A C 0.334 177.967 177.584 0.083 0.000 1.056 532 A CA 0.452 52.553 52.037 0.107 0.000 0.700 532 A CB 1.276 20.381 19.000 0.175 0.000 1.280 532 A HN 2.733 nan 8.150 nan 0.000 0.398 533 G N 0.755 109.596 108.800 0.069 0.000 2.512 533 G HA2 -0.089 3.955 3.960 0.140 0.000 0.210 533 G HA3 -0.089 3.955 3.960 0.140 0.000 0.210 533 G C 0.650 175.584 174.900 0.057 0.000 1.295 533 G CA 0.531 45.690 45.100 0.098 0.000 0.934 533 G HN 1.267 nan 8.290 nan 0.000 0.554 534 E N -0.743 119.490 120.200 0.054 0.000 2.333 534 E HA 0.012 4.446 4.350 0.140 0.000 0.198 534 E C 2.415 178.962 176.600 -0.088 0.000 1.007 534 E CA 1.337 57.697 56.400 -0.068 0.000 0.845 534 E CB -0.066 29.506 29.700 -0.213 0.000 0.766 534 E HN 0.655 nan 8.360 nan 0.000 0.507 535 V N 1.162 121.059 119.914 -0.028 0.000 3.078 535 V HA -0.092 4.112 4.120 0.140 0.000 0.265 535 V C 0.990 177.079 176.094 -0.009 0.000 1.122 535 V CA 1.520 63.817 62.300 -0.005 0.000 1.141 535 V CB -0.390 31.439 31.823 0.010 0.000 0.735 535 V HN 0.414 nan 8.190 nan 0.000 0.498 536 T N -1.634 112.902 114.554 -0.030 0.000 2.902 536 T HA 0.680 5.114 4.350 0.140 0.000 0.280 536 T C 0.125 174.803 174.700 -0.038 0.000 0.992 536 T CA -0.017 62.052 62.100 -0.051 0.000 1.015 536 T CB 1.632 70.425 68.868 -0.125 0.000 1.044 536 T HN 0.392 nan 8.240 nan 0.000 0.520 537 G N -1.888 106.891 108.800 -0.036 0.000 2.511 537 G HA2 0.608 4.652 3.960 0.140 0.000 0.318 537 G HA3 0.608 4.652 3.960 0.140 0.000 0.318 537 G C 0.651 175.521 174.900 -0.050 0.000 1.210 537 G CA -0.473 44.624 45.100 -0.005 0.000 0.969 537 G HN 1.765 nan 8.290 nan 0.000 0.484 538 G N -1.487 107.293 108.800 -0.033 0.000 2.259 538 G HA2 -0.251 3.793 3.960 0.140 0.000 0.217 538 G HA3 -0.251 3.793 3.960 0.140 0.000 0.217 538 G C 1.285 176.104 174.900 -0.135 0.000 1.001 538 G CA 0.766 45.829 45.100 -0.061 0.000 0.627 538 G HN 1.165 nan 8.290 nan 0.000 0.501 539 V N 0.442 120.206 119.914 -0.250 0.000 2.323 539 V HA -0.011 4.193 4.120 0.140 0.000 0.244 539 V C 1.964 177.761 176.094 -0.495 0.000 1.041 539 V CA 2.606 64.637 62.300 -0.449 0.000 1.025 539 V CB -0.533 30.830 31.823 -0.767 0.000 0.656 539 V HN 0.608 nan 8.190 nan 0.000 0.451 540 H N -0.646 118.404 119.070 -0.034 0.000 2.549 540 H HA 0.463 5.108 4.556 0.148 0.000 0.279 540 H C 1.515 176.790 175.328 -0.089 0.000 1.018 540 H CA 0.342 56.364 56.048 -0.043 0.000 1.175 540 H CB 0.169 29.943 29.762 0.020 0.000 1.485 540 H HN 0.488 nan 8.280 nan 0.000 0.543 541 G N 1.412 110.190 108.800 -0.037 0.000 2.634 541 G HA2 -0.451 3.593 3.960 0.140 0.000 0.309 541 G HA3 -0.451 3.593 3.960 0.140 0.000 0.309 541 G C 1.391 176.092 174.900 -0.332 0.000 1.265 541 G CA 0.718 45.728 45.100 -0.150 0.000 0.998 541 G HN 0.524 nan 8.290 nan 0.000 0.551 542 A N -0.058 122.422 122.820 -0.566 0.000 2.132 542 A HA 0.485 4.889 4.320 0.140 0.000 0.213 542 A C 0.981 178.356 177.584 -0.348 0.000 1.154 542 A CA 1.885 53.364 52.037 -0.930 0.000 0.753 542 A CB -0.162 18.324 19.000 -0.856 0.000 0.826 542 A HN 1.689 nan 8.150 nan 0.000 0.469 543 N N -1.015 117.578 118.700 -0.179 0.000 2.493 543 N HA 0.265 5.089 4.740 0.140 0.000 0.279 543 N C -1.009 174.458 175.510 -0.072 0.000 1.082 543 N CA -0.492 52.505 53.050 -0.089 0.000 0.963 543 N CB 1.082 39.517 38.487 -0.087 0.000 1.627 543 N HN 0.219 nan 8.380 nan 0.000 0.499 544 R N 3.752 124.193 120.500 -0.098 0.000 2.410 544 R HA 0.456 4.880 4.340 0.140 0.000 0.288 544 R C -0.500 175.685 176.300 -0.192 0.000 1.051 544 R CA -0.488 55.493 56.100 -0.198 0.000 1.021 544 R CB 0.589 30.552 30.300 -0.562 0.000 1.032 544 R HN 0.562 nan 8.270 nan 0.000 0.481 545 L N 2.805 123.944 121.223 -0.141 0.000 2.395 545 L HA 0.281 4.705 4.340 0.140 0.000 0.269 545 L C 1.090 177.874 176.870 -0.143 0.000 1.133 545 L CA -0.449 54.323 54.840 -0.113 0.000 0.812 545 L CB 1.104 43.130 42.059 -0.055 0.000 1.125 545 L HN 0.822 nan 8.230 nan 0.000 0.452 546 G N 0.533 109.261 108.800 -0.119 0.000 2.432 546 G HA2 0.350 4.394 3.960 0.140 0.000 0.239 546 G HA3 0.350 4.394 3.960 0.140 0.000 0.239 546 G C 0.939 175.811 174.900 -0.047 0.000 1.291 546 G CA 0.435 45.478 45.100 -0.094 0.000 0.863 546 G HN 1.045 nan 8.290 nan 0.000 0.560 547 G N 1.981 110.766 108.800 -0.025 0.000 2.241 547 G HA2 -0.317 3.728 3.960 0.140 0.000 0.244 547 G HA3 -0.317 3.728 3.960 0.140 0.000 0.244 547 G C 1.236 176.155 174.900 0.030 0.000 0.998 547 G CA 0.678 45.793 45.100 0.025 0.000 0.621 547 G HN 0.665 nan 8.290 nan 0.000 0.519 548 N N 0.763 119.452 118.700 -0.018 0.000 2.446 548 N HA 0.339 5.163 4.740 0.140 0.000 0.179 548 N C 2.335 177.886 175.510 0.069 0.000 1.054 548 N CA 1.500 54.583 53.050 0.054 0.000 0.905 548 N CB -0.258 38.284 38.487 0.091 0.000 0.973 548 N HN 0.712 nan 8.380 nan 0.000 0.448 549 A N 0.673 123.431 122.820 -0.103 0.000 1.898 549 A HA 0.023 4.428 4.320 0.140 0.000 0.214 549 A C 1.942 179.597 177.584 0.119 0.000 1.183 549 A CA 0.600 52.622 52.037 -0.025 0.000 0.622 549 A CB -0.230 18.670 19.000 -0.166 0.000 0.824 549 A HN 0.081 nan 8.150 nan 0.000 0.444 550 I N -0.029 120.600 120.570 0.099 0.000 2.286 550 I HA -0.156 4.098 4.170 0.140 0.000 0.248 550 I C 2.688 178.902 176.117 0.160 0.000 1.115 550 I CA 1.752 63.132 61.300 0.134 0.000 1.392 550 I CB -1.309 36.763 38.000 0.120 0.000 1.065 550 I HN 0.382 nan 8.210 nan 0.000 0.418 551 S N 0.742 116.536 115.700 0.157 0.000 2.353 551 S HA -0.253 4.302 4.470 0.140 0.000 0.222 551 S C 1.909 176.642 174.600 0.223 0.000 1.035 551 S CA 2.065 60.368 58.200 0.171 0.000 1.025 551 S CB -0.269 63.026 63.200 0.158 0.000 0.902 551 S HN 0.505 nan 8.310 nan 0.000 0.440 552 D N 1.572 122.141 120.400 0.282 0.000 2.106 552 D HA -0.154 4.570 4.640 0.140 0.000 0.191 552 D C 2.001 178.529 176.300 0.380 0.000 0.997 552 D CA 2.005 56.239 54.000 0.390 0.000 0.834 552 D CB -0.644 40.399 40.800 0.405 0.000 0.956 552 D HN 0.676 nan 8.370 nan 0.000 0.448 553 I N -1.922 118.817 120.570 0.282 0.000 2.394 553 I HA -0.167 4.087 4.170 0.140 0.000 0.251 553 I C 1.853 178.121 176.117 0.252 0.000 1.136 553 I CA 0.713 62.165 61.300 0.253 0.000 1.425 553 I CB -0.370 37.755 38.000 0.209 0.000 1.079 553 I HN -0.065 nan 8.210 nan 0.000 0.425 554 I N 1.908 122.622 120.570 0.241 0.000 2.193 554 I HA -0.170 4.084 4.170 0.140 0.000 0.240 554 I C 2.696 178.915 176.117 0.171 0.000 1.084 554 I CA 1.568 63.023 61.300 0.260 0.000 1.365 554 I CB -1.834 36.329 38.000 0.272 0.000 1.064 554 I HN 0.271 nan 8.210 nan 0.000 0.410 555 T N 1.337 115.965 114.554 0.124 0.000 2.622 555 T HA -0.163 4.271 4.350 0.140 0.000 0.266 555 T C 1.843 176.458 174.700 -0.142 0.000 1.047 555 T CA 1.708 63.782 62.100 -0.044 0.000 1.159 555 T CB -0.401 68.411 68.868 -0.095 0.000 0.863 555 T HN 0.107 nan 8.240 nan 0.000 0.422 556 F N 1.058 121.019 119.950 0.018 0.000 2.259 556 F HA 0.149 4.761 4.527 0.141 0.000 0.298 556 F C 2.624 178.438 175.800 0.024 0.000 1.088 556 F CA 0.683 58.687 58.000 0.007 0.000 1.358 556 F CB -0.846 38.166 39.000 0.020 0.000 1.040 556 F HN 0.220 nan 8.300 nan 0.000 0.505 557 G N -0.093 108.838 108.800 0.219 0.000 2.421 557 G HA2 -0.282 3.762 3.960 0.140 0.000 0.216 557 G HA3 -0.282 3.762 3.960 0.140 0.000 0.216 557 G C 1.769 176.715 174.900 0.077 0.000 1.171 557 G CA 0.793 45.991 45.100 0.163 0.000 0.775 557 G HN 0.232 nan 8.290 nan 0.000 0.543 558 R N -0.167 120.326 120.500 -0.011 0.000 2.081 558 R HA 0.041 4.465 4.340 0.140 0.000 0.235 558 R C 2.415 178.600 176.300 -0.191 0.000 1.131 558 R CA 1.108 57.072 56.100 -0.226 0.000 0.960 558 R CB -0.392 29.517 30.300 -0.651 0.000 0.856 558 R HN 0.362 nan 8.270 nan 0.000 0.436 559 L N 0.621 121.756 121.223 -0.148 0.000 2.017 559 L HA -0.114 4.311 4.340 0.140 0.000 0.208 559 L C 2.232 179.058 176.870 -0.074 0.000 1.073 559 L CA 2.204 56.976 54.840 -0.113 0.000 0.745 559 L CB -1.119 40.849 42.059 -0.151 0.000 0.894 559 L HN 0.330 nan 8.230 nan 0.000 0.432 560 A N 0.132 122.938 122.820 -0.024 0.000 1.883 560 A HA -0.165 4.239 4.320 0.140 0.000 0.217 560 A C 2.367 179.816 177.584 -0.224 0.000 1.186 560 A CA 1.787 53.774 52.037 -0.085 0.000 0.624 560 A CB -1.422 17.601 19.000 0.037 0.000 0.822 560 A HN 0.543 nan 8.150 nan 0.000 0.444 561 G N -0.595 108.137 108.800 -0.115 0.000 2.440 561 G HA2 -0.226 3.818 3.960 0.140 0.000 0.218 561 G HA3 -0.226 3.818 3.960 0.140 0.000 0.218 561 G C 1.453 176.283 174.900 -0.117 0.000 1.154 561 G CA 1.035 46.076 45.100 -0.098 0.000 0.767 561 G HN 0.673 nan 8.290 nan 0.000 0.552 562 E N 0.141 120.274 120.200 -0.111 0.000 2.072 562 E HA -0.081 4.353 4.350 0.140 0.000 0.191 562 E C 2.508 179.057 176.600 -0.086 0.000 0.985 562 E CA 0.770 57.118 56.400 -0.086 0.000 0.801 562 E CB -0.040 29.606 29.700 -0.090 0.000 0.750 562 E HN 0.325 nan 8.360 nan 0.000 0.452 563 E N 0.691 120.817 120.200 -0.124 0.000 2.077 563 E HA -0.163 4.271 4.350 0.140 0.000 0.193 563 E C 2.083 178.572 176.600 -0.186 0.000 0.989 563 E CA 0.989 57.333 56.400 -0.092 0.000 0.800 563 E CB -0.208 29.475 29.700 -0.029 0.000 0.746 563 E HN 0.214 nan 8.360 nan 0.000 0.452 564 A N 1.513 124.016 122.820 -0.528 0.000 1.902 564 A HA -0.096 4.308 4.320 0.140 0.000 0.217 564 A C 2.429 179.986 177.584 -0.044 0.000 1.181 564 A CA 2.025 53.789 52.037 -0.454 0.000 0.623 564 A CB -0.544 18.135 19.000 -0.536 0.000 0.818 564 A HN 0.268 nan 8.150 nan 0.000 0.443 565 A N 0.039 122.829 122.820 -0.050 0.000 1.902 565 A HA -0.180 4.224 4.320 0.140 0.000 0.217 565 A C 2.161 179.773 177.584 0.047 0.000 1.181 565 A CA 2.013 54.059 52.037 0.014 0.000 0.623 565 A CB -0.451 18.548 19.000 -0.001 0.000 0.818 565 A HN 0.591 nan 8.150 nan 0.000 0.443 566 K N -1.605 118.824 120.400 0.049 0.000 2.025 566 K HA -0.217 4.187 4.320 0.140 0.000 0.207 566 K C 1.989 178.653 176.600 0.107 0.000 1.049 566 K CA 1.767 58.093 56.287 0.065 0.000 0.933 566 K CB -0.497 32.041 32.500 0.063 0.000 0.714 566 K HN 0.467 nan 8.250 nan 0.000 0.438 567 Y N 1.710 122.040 120.300 0.049 0.000 2.114 567 Y HA -0.288 4.346 4.550 0.141 0.000 0.282 567 Y C 0.912 176.854 175.900 0.071 0.000 1.165 567 Y CA 2.101 60.257 58.100 0.092 0.000 1.148 567 Y CB 0.076 38.648 38.460 0.187 0.000 0.972 567 Y HN 0.450 nan 8.280 nan 0.000 0.504 568 S N 0.000 115.790 115.700 0.150 0.000 2.498 568 S HA 0.000 4.554 4.470 0.140 0.000 0.327 568 S CA 0.000 58.249 58.200 0.081 0.000 1.107 568 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 568 S HN 0.000 nan 8.310 nan 0.000 0.517