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 1jry_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 TKDKASAAIL AQTGKSAYLI FDDSVRKSLS KIDKYIGLGV APTADSLVKL DATA SEQUENCE GKMEGIDGKA LTETVARYNS LVSSGKDTDF ERPNLPRALN EGNYYAIEVT DATA SEQUENCE PGVHHTMGGV MIDTKAEVMN AKKQVIPGLY GAGEVTGGVH GANRLGGNAI DATA SEQUENCE SDIITFGRLA GEEAAKYS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.752 177.584 0.281 0.000 1.274 1 A CA 0.000 52.194 52.037 0.261 0.000 0.836 1 A CB 0.000 19.186 19.000 0.310 0.000 0.831 2 D N 0.368 120.860 120.400 0.153 0.000 2.323 2 D HA 0.089 4.824 4.640 0.158 0.000 0.209 2 D C 0.321 176.677 176.300 0.094 0.000 0.973 2 D CA 1.889 55.980 54.000 0.152 0.000 0.874 2 D CB 0.079 40.937 40.800 0.096 0.000 0.930 2 D HN 0.720 nan 8.370 nan 0.000 0.521 3 N N -1.445 117.137 118.700 -0.198 0.000 2.927 3 N HA 0.058 4.893 4.740 0.158 0.000 0.248 3 N C 0.048 175.015 175.510 -0.904 0.000 1.443 3 N CA -0.714 52.030 53.050 -0.509 0.000 0.870 3 N CB 1.044 39.434 38.487 -0.161 0.000 1.444 3 N HN -0.220 nan 8.380 nan 0.000 0.519 4 L N 0.329 121.057 121.223 -0.826 0.000 2.046 4 L HA 0.208 4.643 4.340 0.158 0.000 0.208 4 L C 2.126 178.990 176.870 -0.010 0.000 1.077 4 L CA 2.481 57.052 54.840 -0.447 0.000 0.747 4 L CB -1.104 40.906 42.059 -0.082 0.000 0.896 4 L HN 0.852 nan 8.230 nan 0.000 0.432 5 A N -0.877 121.838 122.820 -0.175 0.000 1.877 5 A HA -0.273 4.141 4.320 0.158 0.000 0.216 5 A C 2.307 179.911 177.584 0.034 0.000 1.186 5 A CA 1.781 53.729 52.037 -0.148 0.000 0.620 5 A CB -0.804 17.843 19.000 -0.588 0.000 0.822 5 A HN 0.584 nan 8.150 nan 0.000 0.443 6 E N -1.166 119.030 120.200 -0.007 0.000 2.049 6 E HA -0.261 4.184 4.350 0.158 0.000 0.198 6 E C 1.802 178.436 176.600 0.056 0.000 1.007 6 E CA 1.700 58.120 56.400 0.034 0.000 0.809 6 E CB -0.318 29.393 29.700 0.019 0.000 0.749 6 E HN 0.598 nan 8.360 nan 0.000 0.450 7 F N 0.808 120.709 119.950 -0.081 0.000 2.065 7 F HA -0.261 4.361 4.527 0.158 0.000 0.298 7 F C 2.130 177.889 175.800 -0.068 0.000 1.112 7 F CA 2.455 60.422 58.000 -0.056 0.000 1.212 7 F CB -0.413 38.554 39.000 -0.055 0.000 0.975 7 F HN 0.145 nan 8.300 nan 0.000 0.476 8 H N -0.737 118.393 119.070 0.100 0.000 2.357 8 H HA -0.098 4.552 4.556 0.157 0.000 0.301 8 H C 2.333 177.624 175.328 -0.063 0.000 1.082 8 H CA 2.182 58.241 56.048 0.018 0.000 1.342 8 H CB -0.637 29.177 29.762 0.086 0.000 1.389 8 H HN 0.292 nan 8.280 nan 0.000 0.511 9 V N -0.679 119.298 119.914 0.106 0.000 3.078 9 V HA -0.188 4.027 4.120 0.158 0.000 0.265 9 V C 1.534 177.619 176.094 -0.015 0.000 1.122 9 V CA 1.229 63.561 62.300 0.053 0.000 1.141 9 V CB -0.469 31.397 31.823 0.071 0.000 0.735 9 V HN 0.392 nan 8.190 nan 0.000 0.498 10 Q N 1.159 120.905 119.800 -0.090 0.000 2.181 10 Q HA -0.097 4.338 4.340 0.158 0.000 0.205 10 Q C 1.314 177.253 176.000 -0.102 0.000 0.980 10 Q CA 1.787 57.520 55.803 -0.118 0.000 0.862 10 Q CB -0.183 28.424 28.738 -0.219 0.000 0.905 10 Q HN 0.742 nan 8.270 nan 0.000 0.429 11 N N -0.599 118.038 118.700 -0.104 0.000 2.194 11 N HA 0.141 4.976 4.740 0.158 0.000 0.231 11 N C -0.796 174.701 175.510 -0.023 0.000 1.247 11 N CA 0.169 53.177 53.050 -0.070 0.000 0.884 11 N CB 1.130 39.556 38.487 -0.102 0.000 1.146 11 N HN 0.198 nan 8.380 nan 0.000 0.516 12 Q N -0.064 119.740 119.800 0.006 0.000 2.462 12 Q HA 0.334 4.768 4.340 0.158 0.000 0.285 12 Q C -0.923 175.104 176.000 0.045 0.000 1.035 12 Q CA -0.785 55.040 55.803 0.036 0.000 0.799 12 Q CB 2.099 30.881 28.738 0.074 0.000 1.452 12 Q HN -0.031 nan 8.270 nan 0.000 0.404 13 E N 0.059 120.287 120.200 0.047 0.000 2.312 13 E HA 0.124 4.568 4.350 0.158 0.000 0.259 13 E C 0.545 177.196 176.600 0.085 0.000 1.122 13 E CA -0.109 56.324 56.400 0.055 0.000 0.922 13 E CB 0.951 30.679 29.700 0.046 0.000 1.109 13 E HN 0.753 nan 8.360 nan 0.000 0.442 14 C N 0.582 119.941 119.300 0.098 0.000 2.413 14 C HA -0.161 4.393 4.460 0.158 0.000 0.277 14 C C 1.700 176.813 174.990 0.205 0.000 1.265 14 C CA 1.056 60.173 59.018 0.165 0.000 1.752 14 C CB -1.027 26.780 27.740 0.111 0.000 1.998 14 C HN 0.783 nan 8.230 nan 0.000 0.489 15 D N 1.774 122.257 120.400 0.138 0.000 2.378 15 D HA -0.078 4.657 4.640 0.158 0.000 0.227 15 D C 1.716 178.094 176.300 0.130 0.000 1.012 15 D CA 1.155 55.245 54.000 0.150 0.000 0.905 15 D CB -0.662 40.202 40.800 0.106 0.000 0.895 15 D HN 0.616 nan 8.370 nan 0.000 0.532 16 S N -0.955 114.799 115.700 0.091 0.000 2.402 16 S HA -0.157 4.408 4.470 0.158 0.000 0.229 16 S C 1.926 176.536 174.600 0.017 0.000 1.021 16 S CA 0.787 59.016 58.200 0.048 0.000 0.974 16 S CB -0.720 62.501 63.200 0.036 0.000 0.800 16 S HN 0.433 nan 8.310 nan 0.000 0.484 17 C N 0.306 119.611 119.300 0.007 0.000 2.820 17 C HA 0.426 4.981 4.460 0.158 0.000 0.323 17 C C 1.082 176.036 174.990 -0.060 0.000 1.279 17 C CA -0.572 58.388 59.018 -0.098 0.000 1.790 17 C CB -0.779 26.810 27.740 -0.251 0.000 2.328 17 C HN 0.584 nan 8.230 nan 0.000 0.579 18 H N 1.052 120.218 119.070 0.161 0.000 2.508 18 H HA 0.307 4.958 4.556 0.158 0.000 0.344 18 H C 0.357 175.748 175.328 0.105 0.000 1.192 18 H CA 0.510 56.643 56.048 0.142 0.000 1.290 18 H CB 1.102 30.895 29.762 0.052 0.000 1.571 18 H HN 0.261 nan 8.280 nan 0.000 0.555 19 T N -0.950 113.565 114.554 -0.065 0.000 2.802 19 T HA 0.034 4.479 4.350 0.158 0.000 0.305 19 T C -1.627 173.002 174.700 -0.118 0.000 1.053 19 T CA -1.329 60.524 62.100 -0.411 0.000 1.058 19 T CB 0.521 69.097 68.868 -0.486 0.000 0.988 19 T HN 0.272 nan 8.240 nan 0.000 0.539 20 P HA -0.130 nan 4.420 nan 0.000 0.216 20 P C 1.179 178.451 177.300 -0.047 0.000 1.153 20 P CA 1.356 64.426 63.100 -0.049 0.000 0.858 20 P CB -0.063 31.608 31.700 -0.048 0.000 0.789 21 D N -2.264 118.096 120.400 -0.067 0.000 2.349 21 D HA 0.050 4.784 4.640 0.158 0.000 0.215 21 D C 1.508 177.770 176.300 -0.063 0.000 1.016 21 D CA 0.885 54.852 54.000 -0.056 0.000 0.870 21 D CB -0.839 39.928 40.800 -0.054 0.000 0.917 21 D HN 0.256 nan 8.370 nan 0.000 0.524 22 G N 0.961 109.723 108.800 -0.063 0.000 2.234 22 G HA2 -0.347 3.708 3.960 0.158 0.000 0.260 22 G HA3 -0.347 3.708 3.960 0.158 0.000 0.260 22 G C 0.130 174.979 174.900 -0.084 0.000 0.987 22 G CA 0.446 45.487 45.100 -0.099 0.000 0.625 22 G HN 0.749 nan 8.290 nan 0.000 0.532 23 E N 1.158 121.330 120.200 -0.046 0.000 2.366 23 E HA 0.534 4.979 4.350 0.158 0.000 0.266 23 E C 0.581 177.202 176.600 0.035 0.000 1.051 23 E CA -0.952 55.440 56.400 -0.014 0.000 0.884 23 E CB 0.640 30.330 29.700 -0.017 0.000 1.006 23 E HN 0.362 nan 8.360 nan 0.000 0.417 24 L N 3.536 124.796 121.223 0.062 0.000 2.499 24 L HA -0.055 4.380 4.340 0.158 0.000 0.273 24 L C 1.765 178.659 176.870 0.039 0.000 1.195 24 L CA 0.120 55.005 54.840 0.074 0.000 0.882 24 L CB 0.657 42.755 42.059 0.065 0.000 1.133 24 L HN 0.890 nan 8.230 nan 0.000 0.483 25 S N 2.483 118.204 115.700 0.035 0.000 2.359 25 S HA -0.138 4.426 4.470 0.158 0.000 0.224 25 S C 0.520 175.146 174.600 0.043 0.000 1.035 25 S CA 1.311 59.528 58.200 0.027 0.000 1.018 25 S CB -0.350 62.899 63.200 0.081 0.000 0.876 25 S HN 0.923 nan 8.310 nan 0.000 0.448 26 N N -1.124 117.612 118.700 0.061 0.000 3.339 26 N HA 0.271 5.106 4.740 0.158 0.000 0.275 26 N C -1.000 174.585 175.510 0.126 0.000 1.514 26 N CA -0.287 52.807 53.050 0.073 0.000 0.879 26 N CB -0.239 38.291 38.487 0.071 0.000 1.557 26 N HN -0.173 nan 8.380 nan 0.000 0.524 27 D N -0.461 120.037 120.400 0.164 0.000 2.310 27 D HA -0.010 4.725 4.640 0.158 0.000 0.212 27 D C 0.519 176.986 176.300 0.278 0.000 0.965 27 D CA 1.020 55.190 54.000 0.283 0.000 0.879 27 D CB -0.101 40.825 40.800 0.211 0.000 0.921 27 D HN 0.480 nan 8.370 nan 0.000 0.510 28 S N 0.026 115.829 115.700 0.172 0.000 2.527 28 S HA 0.062 4.626 4.470 0.158 0.000 0.222 28 S C 1.169 175.827 174.600 0.097 0.000 0.985 28 S CA -0.117 58.169 58.200 0.144 0.000 0.921 28 S CB 0.227 63.497 63.200 0.117 0.000 0.772 28 S HN 0.310 nan 8.310 nan 0.000 0.529 29 L N 1.515 122.771 121.223 0.055 0.000 3.597 29 L HA -0.259 4.175 4.340 0.158 0.000 0.440 29 L C 1.196 178.083 176.870 0.028 0.000 1.277 29 L CA 0.079 54.908 54.840 -0.018 0.000 0.852 29 L CB -2.512 39.468 42.059 -0.132 0.000 1.708 29 L HN 0.250 nan 8.230 nan 0.000 0.885 30 T N -1.514 113.081 114.554 0.068 0.000 2.652 30 T HA -0.248 4.197 4.350 0.158 0.000 0.267 30 T C 1.439 176.181 174.700 0.070 0.000 1.039 30 T CA 2.119 64.262 62.100 0.073 0.000 1.153 30 T CB -0.180 68.742 68.868 0.090 0.000 0.863 30 T HN 0.600 nan 8.240 nan 0.000 0.428 31 Y N 2.010 122.302 120.300 -0.014 0.000 2.145 31 Y HA -0.184 4.460 4.550 0.157 0.000 0.286 31 Y C 2.373 178.242 175.900 -0.051 0.000 1.145 31 Y CA 1.730 59.817 58.100 -0.023 0.000 1.148 31 Y CB -0.216 38.234 38.460 -0.016 0.000 0.981 31 Y HN 0.197 nan 8.280 nan 0.000 0.507 32 E N 0.266 120.520 120.200 0.091 0.000 2.058 32 E HA -0.217 4.228 4.350 0.158 0.000 0.194 32 E C 1.940 178.469 176.600 -0.119 0.000 0.997 32 E CA 1.625 57.995 56.400 -0.050 0.000 0.801 32 E CB -0.361 29.280 29.700 -0.099 0.000 0.746 32 E HN 0.494 nan 8.360 nan 0.000 0.450 33 N N -0.147 118.506 118.700 -0.078 0.000 2.244 33 N HA -0.090 4.745 4.740 0.158 0.000 0.183 33 N C 1.595 177.051 175.510 -0.089 0.000 1.016 33 N CA 1.391 54.402 53.050 -0.066 0.000 0.866 33 N CB -0.149 38.325 38.487 -0.021 0.000 0.980 33 N HN 0.184 nan 8.380 nan 0.000 0.430 34 T N 1.839 116.315 114.554 -0.130 0.000 2.759 34 T HA -0.114 4.330 4.350 0.158 0.000 0.269 34 T C 1.824 176.406 174.700 -0.198 0.000 1.042 34 T CA 1.066 63.066 62.100 -0.166 0.000 1.140 34 T CB -0.041 68.689 68.868 -0.230 0.000 0.864 34 T HN 0.226 nan 8.240 nan 0.000 0.455 35 Q N 0.560 120.201 119.800 -0.266 0.000 2.119 35 Q HA -0.018 4.417 4.340 0.158 0.000 0.201 35 Q C 2.801 178.735 176.000 -0.111 0.000 0.972 35 Q CA 0.974 56.649 55.803 -0.214 0.000 0.847 35 Q CB -1.354 27.242 28.738 -0.236 0.000 0.903 35 Q HN 0.615 nan 8.270 nan 0.000 0.433 36 C N 0.078 119.326 119.300 -0.086 0.000 2.413 36 C HA -0.085 4.469 4.460 0.158 0.000 0.276 36 C C 2.846 177.864 174.990 0.046 0.000 1.236 36 C CA 0.524 59.544 59.018 0.004 0.000 1.735 36 C CB -1.245 26.471 27.740 -0.039 0.000 2.031 36 C HN 0.240 nan 8.230 nan 0.000 0.474 37 V N 0.660 120.563 119.914 -0.017 0.000 2.343 37 V HA -0.224 3.990 4.120 0.158 0.000 0.247 37 V C 2.717 178.795 176.094 -0.025 0.000 1.051 37 V CA 2.336 64.628 62.300 -0.013 0.000 1.036 37 V CB -0.958 30.846 31.823 -0.032 0.000 0.654 37 V HN 0.656 nan 8.190 nan 0.000 0.451 38 S N -1.017 114.649 115.700 -0.057 0.000 2.381 38 S HA -0.295 4.269 4.470 0.158 0.000 0.230 38 S C 1.914 176.473 174.600 -0.069 0.000 1.052 38 S CA 2.476 60.635 58.200 -0.068 0.000 1.068 38 S CB -0.420 62.725 63.200 -0.093 0.000 0.918 38 S HN 0.730 nan 8.310 nan 0.000 0.448 39 C N -0.421 118.828 119.300 -0.085 0.000 2.518 39 C HA 0.265 4.820 4.460 0.158 0.000 0.283 39 C C 2.247 177.095 174.990 -0.236 0.000 1.351 39 C CA -0.144 58.772 59.018 -0.170 0.000 1.745 39 C CB -1.175 26.415 27.740 -0.250 0.000 2.107 39 C HN 0.640 nan 8.230 nan 0.000 0.502 40 H N 0.355 119.395 119.070 -0.049 0.000 2.592 40 H HA 0.301 4.952 4.556 0.158 0.000 0.265 40 H C 1.424 176.707 175.328 -0.075 0.000 0.955 40 H CA 1.259 57.269 56.048 -0.063 0.000 1.175 40 H CB 0.277 29.986 29.762 -0.088 0.000 1.433 40 H HN 0.577 nan 8.280 nan 0.000 0.537 41 G N 0.961 109.783 108.800 0.037 0.000 2.655 41 G HA2 -0.248 3.806 3.960 0.158 0.000 0.680 41 G HA3 -0.248 3.806 3.960 0.158 0.000 0.680 41 G C 0.276 175.171 174.900 -0.008 0.000 1.302 41 G CA -0.309 44.790 45.100 -0.002 0.000 0.872 41 G HN 0.379 nan 8.290 nan 0.000 0.540 42 T N -1.484 113.060 114.554 -0.017 0.000 2.748 42 T HA 0.394 4.838 4.350 0.158 0.000 0.304 42 T C 1.849 176.530 174.700 -0.033 0.000 1.041 42 T CA 0.628 62.718 62.100 -0.017 0.000 1.033 42 T CB 0.877 69.740 68.868 -0.008 0.000 0.995 42 T HN 1.623 nan 8.240 nan 0.000 0.536 43 L N 1.472 122.683 121.223 -0.020 0.000 2.043 43 L HA 0.025 4.459 4.340 0.158 0.000 0.212 43 L C 2.805 179.667 176.870 -0.013 0.000 1.075 43 L CA 2.412 57.242 54.840 -0.016 0.000 0.752 43 L CB -1.426 40.648 42.059 0.026 0.000 0.891 43 L HN 0.950 nan 8.230 nan 0.000 0.432 44 A N -1.319 121.498 122.820 -0.005 0.000 1.969 44 A HA -0.188 4.226 4.320 0.158 0.000 0.218 44 A C 2.173 179.745 177.584 -0.020 0.000 1.169 44 A CA 1.602 53.637 52.037 -0.004 0.000 0.635 44 A CB -0.483 18.517 19.000 0.000 0.000 0.810 44 A HN 0.576 nan 8.150 nan 0.000 0.445 45 E N -0.361 119.821 120.200 -0.031 0.000 2.072 45 E HA -0.094 4.350 4.350 0.158 0.000 0.190 45 E C 1.954 178.516 176.600 -0.062 0.000 0.982 45 E CA 1.171 57.548 56.400 -0.037 0.000 0.803 45 E CB -0.192 29.490 29.700 -0.030 0.000 0.755 45 E HN 0.389 nan 8.360 nan 0.000 0.453 46 V N 1.499 121.347 119.914 -0.109 0.000 2.332 46 V HA -0.288 3.927 4.120 0.158 0.000 0.248 46 V C 2.350 178.343 176.094 -0.168 0.000 1.055 46 V CA 1.781 63.949 62.300 -0.219 0.000 1.038 46 V CB -0.824 30.724 31.823 -0.459 0.000 0.651 46 V HN 0.320 nan 8.190 nan 0.000 0.450 47 A N -0.043 122.740 122.820 -0.062 0.000 2.024 47 A HA -0.231 4.183 4.320 0.158 0.000 0.220 47 A C 2.156 179.739 177.584 -0.003 0.000 1.164 47 A CA 1.723 53.786 52.037 0.044 0.000 0.643 47 A CB -0.405 18.627 19.000 0.053 0.000 0.806 47 A HN 0.654 nan 8.150 nan 0.000 0.451 48 E N -0.307 119.874 120.200 -0.032 0.000 2.153 48 E HA -0.155 4.290 4.350 0.158 0.000 0.194 48 E C 1.940 178.507 176.600 -0.054 0.000 0.988 48 E CA 1.656 58.030 56.400 -0.044 0.000 0.811 48 E CB -0.613 29.063 29.700 -0.040 0.000 0.746 48 E HN 0.838 nan 8.360 nan 0.000 0.466 49 T N -1.187 113.337 114.554 -0.049 0.000 3.129 49 T HA 0.015 4.460 4.350 0.158 0.000 0.251 49 T C 1.437 176.104 174.700 -0.055 0.000 1.117 49 T CA 0.853 62.922 62.100 -0.052 0.000 1.034 49 T CB -0.078 68.765 68.868 -0.042 0.000 0.968 49 T HN 0.101 nan 8.240 nan 0.000 0.526 50 T N -1.159 113.373 114.554 -0.036 0.000 3.380 50 T HA 0.412 4.856 4.350 0.158 0.000 0.289 50 T C -0.118 174.463 174.700 -0.198 0.000 1.012 50 T CA -0.826 61.249 62.100 -0.041 0.000 0.944 50 T CB -0.211 68.773 68.868 0.193 0.000 1.172 50 T HN 0.228 nan 8.240 nan 0.000 0.502 51 K N 2.272 122.522 120.400 -0.250 0.000 2.401 51 K HA 0.291 4.705 4.320 0.158 0.000 0.278 51 K C 0.053 176.304 176.600 -0.581 0.000 1.018 51 K CA -0.171 55.934 56.287 -0.304 0.000 0.981 51 K CB 0.369 32.748 32.500 -0.200 0.000 0.933 51 K HN 0.457 nan 8.250 nan 0.000 0.477 52 H N 1.067 119.907 119.070 -0.383 0.000 2.771 52 H HA 0.047 4.699 4.556 0.159 0.000 0.367 52 H C 0.597 175.679 175.328 -0.409 0.000 1.172 52 H CA -0.613 55.129 56.048 -0.509 0.000 1.186 52 H CB 1.912 31.019 29.762 -1.093 0.000 1.790 52 H HN 0.745 nan 8.280 nan 0.000 0.556 53 E N 0.226 120.289 120.200 -0.230 0.000 2.058 53 E HA -0.189 4.256 4.350 0.158 0.000 0.194 53 E C 0.290 176.561 176.600 -0.548 0.000 0.997 53 E CA 1.348 57.508 56.400 -0.401 0.000 0.801 53 E CB 0.256 29.687 29.700 -0.450 0.000 0.746 53 E HN 0.499 nan 8.360 nan 0.000 0.450 54 H N -2.149 116.917 119.070 -0.007 0.000 2.674 54 H HA 0.156 4.807 4.556 0.159 0.000 0.274 54 H C -0.865 174.482 175.328 0.031 0.000 1.121 54 H CA 0.138 56.208 56.048 0.037 0.000 1.132 54 H CB 0.260 30.082 29.762 0.100 0.000 1.606 54 H HN 0.198 nan 8.280 nan 0.000 0.558 55 Y N -1.489 118.715 120.300 -0.159 0.000 2.641 55 Y HA 0.448 5.094 4.550 0.160 0.000 0.333 55 Y C -1.698 174.101 175.900 -0.169 0.000 1.174 55 Y CA -1.327 56.542 58.100 -0.385 0.000 1.057 55 Y CB 1.331 39.127 38.460 -1.106 0.000 1.322 55 Y HN -0.068 nan 8.280 nan 0.000 0.457 56 N N 1.039 119.690 118.700 -0.082 0.000 2.697 56 N HA 0.474 5.308 4.740 0.158 0.000 0.271 56 N C 0.122 175.641 175.510 0.014 0.000 1.149 56 N CA 0.185 53.236 53.050 0.002 0.000 0.939 56 N CB 1.887 40.348 38.487 -0.043 0.000 1.534 56 N HN 1.058 nan 8.380 nan 0.000 0.556 57 A N 2.155 124.994 122.820 0.032 0.000 1.940 57 A HA -0.234 4.181 4.320 0.158 0.000 0.221 57 A C 1.103 178.406 177.584 -0.468 0.000 1.190 57 A CA 1.729 53.531 52.037 -0.392 0.000 0.647 57 A CB -0.742 17.700 19.000 -0.930 0.000 0.821 57 A HN 0.869 nan 8.150 nan 0.000 0.457 58 H N -1.723 117.306 119.070 -0.068 0.000 2.529 58 H HA 0.572 5.223 4.556 0.159 0.000 0.277 58 H C 0.335 175.627 175.328 -0.060 0.000 1.004 58 H CA 0.331 56.340 56.048 -0.066 0.000 1.167 58 H CB 0.250 29.986 29.762 -0.044 0.000 1.445 58 H HN 0.486 nan 8.280 nan 0.000 0.554 59 A N 1.198 124.021 122.820 0.004 0.000 2.815 59 A HA 0.468 4.882 4.320 0.158 0.000 0.318 59 A C -0.025 177.533 177.584 -0.043 0.000 1.186 59 A CA -0.570 51.464 52.037 -0.005 0.000 0.754 59 A CB 0.218 19.221 19.000 0.005 0.000 1.151 59 A HN 0.289 nan 8.150 nan 0.000 0.452 60 S N 0.526 116.172 115.700 -0.089 0.000 2.801 60 S HA 0.508 5.073 4.470 0.158 0.000 0.312 60 S C 0.833 175.409 174.600 -0.039 0.000 1.112 60 S CA 0.184 58.290 58.200 -0.157 0.000 0.943 60 S CB 0.297 63.219 63.200 -0.464 0.000 1.269 60 S HN 0.956 nan 8.310 nan 0.000 0.558 61 H N -0.953 118.169 119.070 0.086 0.000 2.555 61 H HA 0.384 5.036 4.556 0.161 0.000 0.269 61 H C -0.324 175.181 175.328 0.295 0.000 0.988 61 H CA -0.223 55.926 56.048 0.168 0.000 1.178 61 H CB -0.523 29.343 29.762 0.173 0.000 1.373 61 H HN 0.277 nan 8.280 nan 0.000 0.588 62 F N 3.802 123.658 119.950 -0.156 0.000 2.538 62 F HA 0.221 4.840 4.527 0.153 0.000 0.371 62 F C -1.612 174.155 175.800 -0.056 0.000 1.087 62 F CA -3.503 54.450 58.000 -0.078 0.000 1.250 62 F CB 0.366 39.280 39.000 -0.143 0.000 1.110 62 F HN 0.202 nan 8.300 nan 0.000 0.570 63 P HA 0.481 nan 4.420 nan 0.000 0.279 63 P C 0.113 177.302 177.300 -0.185 0.000 1.276 63 P CA -0.010 63.072 63.100 -0.031 0.000 0.801 63 P CB 1.308 32.982 31.700 -0.043 0.000 1.127 64 G N 0.868 109.458 108.800 -0.349 0.000 2.741 64 G HA2 -0.154 3.901 3.960 0.158 0.000 0.222 64 G HA3 -0.154 3.901 3.960 0.158 0.000 0.222 64 G C -0.912 173.733 174.900 -0.425 0.000 1.364 64 G CA -0.118 44.461 45.100 -0.870 0.000 0.866 64 G HN 0.826 nan 8.290 nan 0.000 0.555 65 E N -0.859 119.114 120.200 -0.379 0.000 2.028 65 E HA 0.524 4.969 4.350 0.158 0.000 0.266 65 E C -0.018 176.549 176.600 -0.054 0.000 0.962 65 E CA -1.035 55.314 56.400 -0.084 0.000 0.784 65 E CB 1.668 31.394 29.700 0.044 0.000 1.114 65 E HN 0.515 nan 8.360 nan 0.000 0.414 66 V N 3.018 122.916 119.914 -0.026 0.000 2.425 66 V HA 0.151 4.365 4.120 0.158 0.000 0.276 66 V C 0.818 176.931 176.094 0.031 0.000 1.017 66 V CA -0.023 62.284 62.300 0.011 0.000 1.062 66 V CB -0.072 31.779 31.823 0.047 0.000 0.997 66 V HN 0.837 nan 8.190 nan 0.000 0.476 67 A N 4.806 127.648 122.820 0.037 0.000 2.498 67 A HA 0.093 4.507 4.320 0.158 0.000 0.239 67 A C 1.442 179.067 177.584 0.069 0.000 1.068 67 A CA -0.014 52.053 52.037 0.049 0.000 0.766 67 A CB 0.052 19.086 19.000 0.057 0.000 1.003 67 A HN 1.036 nan 8.150 nan 0.000 0.497 68 C N 0.721 120.062 119.300 0.069 0.000 2.425 68 C HA -0.118 4.437 4.460 0.158 0.000 0.277 68 C C 2.801 177.889 174.990 0.164 0.000 1.280 68 C CA 1.480 60.573 59.018 0.125 0.000 1.744 68 C CB -1.734 26.036 27.740 0.049 0.000 1.989 68 C HN 0.983 nan 8.230 nan 0.000 0.491 69 T N -0.654 113.961 114.554 0.102 0.000 3.072 69 T HA -0.079 4.366 4.350 0.158 0.000 0.266 69 T C 1.538 176.323 174.700 0.141 0.000 1.127 69 T CA 1.439 63.605 62.100 0.110 0.000 1.107 69 T CB -0.475 68.418 68.868 0.043 0.000 0.910 69 T HN 0.524 nan 8.240 nan 0.000 0.513 70 S N 0.652 116.428 115.700 0.125 0.000 2.387 70 S HA -0.113 4.451 4.470 0.158 0.000 0.230 70 S C 2.013 176.711 174.600 0.163 0.000 1.035 70 S CA 1.369 59.650 58.200 0.134 0.000 1.014 70 S CB -0.532 62.711 63.200 0.071 0.000 0.836 70 S HN 0.764 nan 8.310 nan 0.000 0.466 71 C N -0.734 118.621 119.300 0.093 0.000 3.123 71 C HA 0.269 4.824 4.460 0.158 0.000 0.399 71 C C 0.514 175.457 174.990 -0.078 0.000 1.320 71 C CA -0.593 58.427 59.018 0.004 0.000 1.949 71 C CB -0.393 27.244 27.740 -0.171 0.000 2.692 71 C HN 0.529 nan 8.230 nan 0.000 0.623 72 H N 1.674 120.793 119.070 0.080 0.000 2.685 72 H HA 0.373 5.024 4.556 0.159 0.000 0.286 72 H C -0.132 175.231 175.328 0.057 0.000 1.102 72 H CA 0.251 56.340 56.048 0.068 0.000 1.254 72 H CB 0.977 30.762 29.762 0.037 0.000 1.397 72 H HN 0.254 nan 8.280 nan 0.000 0.473 73 S N 1.113 116.913 115.700 0.167 0.000 2.652 73 S HA 0.351 4.915 4.470 0.158 0.000 0.270 73 S C 1.276 175.907 174.600 0.052 0.000 1.243 73 S CA -0.168 58.105 58.200 0.121 0.000 0.999 73 S CB 1.787 65.072 63.200 0.142 0.000 0.973 73 S HN 0.791 nan 8.310 nan 0.000 0.544 74 A N 0.958 123.761 122.820 -0.029 0.000 1.887 74 A HA 0.085 4.499 4.320 0.158 0.000 0.210 74 A C 1.334 178.719 177.584 -0.332 0.000 1.221 74 A CA 0.437 52.334 52.037 -0.234 0.000 0.635 74 A CB -0.555 18.194 19.000 -0.418 0.000 0.881 74 A HN 0.865 nan 8.150 nan 0.000 0.456 75 H N 0.488 119.587 119.070 0.047 0.000 2.526 75 H HA 0.176 4.826 4.556 0.157 0.000 0.274 75 H C -0.317 175.038 175.328 0.045 0.000 0.999 75 H CA 0.978 57.053 56.048 0.044 0.000 1.157 75 H CB 0.086 29.884 29.762 0.061 0.000 1.407 75 H HN 0.814 nan 8.280 nan 0.000 0.568 76 E N -0.181 120.083 120.200 0.107 0.000 2.407 76 E HA 0.316 4.760 4.350 0.158 0.000 0.279 76 E C -1.036 175.622 176.600 0.096 0.000 1.012 76 E CA -1.019 55.441 56.400 0.100 0.000 0.800 76 E CB 1.833 31.600 29.700 0.112 0.000 1.276 76 E HN -0.148 nan 8.360 nan 0.000 0.452 77 K N 0.853 121.318 120.400 0.109 0.000 2.380 77 K HA 0.252 4.666 4.320 0.158 0.000 0.267 77 K C -0.243 176.424 176.600 0.111 0.000 0.990 77 K CA 0.449 56.820 56.287 0.140 0.000 0.946 77 K CB 0.818 33.396 32.500 0.130 0.000 0.937 77 K HN 0.680 nan 8.250 nan 0.000 0.491 78 S N 1.320 117.090 115.700 0.117 0.000 2.651 78 S HA 0.585 5.150 4.470 0.158 0.000 0.279 78 S C -0.562 174.087 174.600 0.082 0.000 1.148 78 S CA -1.153 57.102 58.200 0.092 0.000 0.837 78 S CB 1.271 64.534 63.200 0.105 0.000 1.138 78 S HN 0.442 nan 8.310 nan 0.000 0.478 79 M N 1.483 121.144 119.600 0.101 0.000 2.478 79 M HA 0.489 5.063 4.480 0.158 0.000 0.327 79 M C -0.950 175.490 176.300 0.233 0.000 1.187 79 M CA -0.961 54.446 55.300 0.177 0.000 1.022 79 M CB 1.774 34.482 32.600 0.179 0.000 1.629 79 M HN 0.480 nan 8.290 nan 0.000 0.461 80 V N 2.220 122.269 119.914 0.226 0.000 2.432 80 V HA -0.004 4.210 4.120 0.158 0.000 0.271 80 V C 0.478 176.691 176.094 0.199 0.000 1.046 80 V CA -0.088 62.280 62.300 0.115 0.000 0.945 80 V CB 0.395 32.222 31.823 0.006 0.000 0.992 80 V HN 0.794 nan 8.190 nan 0.000 0.471 81 Y N 3.445 123.771 120.300 0.043 0.000 2.224 81 Y HA -0.225 4.420 4.550 0.157 0.000 0.289 81 Y C 2.363 178.096 175.900 -0.279 0.000 1.146 81 Y CA 2.263 60.315 58.100 -0.081 0.000 1.182 81 Y CB 0.042 38.553 38.460 0.085 0.000 0.983 81 Y HN 0.698 nan 8.280 nan 0.000 0.524 82 C N 0.286 119.599 119.300 0.022 0.000 2.409 82 C HA -0.177 4.378 4.460 0.158 0.000 0.284 82 C C 1.939 176.897 174.990 -0.054 0.000 1.354 82 C CA 0.892 59.953 59.018 0.072 0.000 1.787 82 C CB -1.100 26.838 27.740 0.330 0.000 1.900 82 C HN 0.524 nan 8.230 nan 0.000 0.520 83 D N 1.296 121.604 120.400 -0.153 0.000 2.348 83 D HA -0.061 4.673 4.640 0.158 0.000 0.216 83 D C 2.179 178.144 176.300 -0.559 0.000 0.970 83 D CA 1.362 55.247 54.000 -0.192 0.000 0.889 83 D CB -0.283 40.540 40.800 0.039 0.000 0.912 83 D HN 0.682 nan 8.370 nan 0.000 0.524 84 S N -1.458 113.571 115.700 -1.117 0.000 2.515 84 S HA -0.071 4.494 4.470 0.158 0.000 0.231 84 S C 1.768 176.024 174.600 -0.572 0.000 0.987 84 S CA 0.364 57.791 58.200 -1.287 0.000 0.936 84 S CB -0.122 62.047 63.200 -1.717 0.000 0.766 84 S HN 0.287 nan 8.310 nan 0.000 0.528 85 C N -0.389 118.637 119.300 -0.456 0.000 3.685 85 C HA 0.466 5.021 4.460 0.158 0.000 0.513 85 C C 0.585 175.279 174.990 -0.494 0.000 1.448 85 C CA -0.485 58.278 59.018 -0.424 0.000 2.275 85 C CB -0.389 27.061 27.740 -0.483 0.000 3.373 85 C HN 0.564 nan 8.230 nan 0.000 0.627 86 H N 0.034 118.915 119.070 -0.316 0.000 2.737 86 H HA 0.450 5.103 4.556 0.162 0.000 0.358 86 H C -0.568 174.459 175.328 -0.503 0.000 1.187 86 H CA -0.093 55.632 56.048 -0.539 0.000 1.221 86 H CB 1.529 30.715 29.762 -0.960 0.000 1.799 86 H HN -0.058 nan 8.280 nan 0.000 0.568 87 S N 1.544 116.954 115.700 -0.483 0.000 2.272 87 S HA 0.255 4.820 4.470 0.158 0.000 0.207 87 S C -0.268 174.054 174.600 -0.463 0.000 1.336 87 S CA -0.506 57.487 58.200 -0.345 0.000 1.259 87 S CB -0.522 62.545 63.200 -0.221 0.000 1.130 87 S HN 0.286 nan 8.310 nan 0.000 0.444 88 F N 1.623 121.278 119.950 -0.492 0.000 2.444 88 F HA 0.165 4.789 4.527 0.161 0.000 0.331 88 F C 1.134 176.429 175.800 -0.843 0.000 1.167 88 F CA -0.606 56.785 58.000 -1.013 0.000 1.262 88 F CB 0.442 38.374 39.000 -1.780 0.000 1.196 88 F HN 0.156 nan 8.300 nan 0.000 0.583 89 D N 2.504 122.554 120.400 -0.582 0.000 2.422 89 D HA 0.204 4.938 4.640 0.158 0.000 0.227 89 D C -1.026 175.168 176.300 -0.177 0.000 1.190 89 D CA 0.303 54.159 54.000 -0.241 0.000 0.905 89 D CB -0.478 40.264 40.800 -0.096 0.000 1.034 89 D HN 0.225 nan 8.370 nan 0.000 0.507 90 F N 1.733 121.716 119.950 0.056 0.000 2.523 90 F HA 0.370 4.991 4.527 0.156 0.000 0.329 90 F C 1.220 177.054 175.800 0.057 0.000 1.061 90 F CA -1.131 56.914 58.000 0.077 0.000 0.967 90 F CB 1.711 40.752 39.000 0.069 0.000 1.218 90 F HN 0.229 nan 8.300 nan 0.000 0.480 91 N N 3.123 122.000 118.700 0.294 0.000 2.672 91 N HA 0.178 5.012 4.740 0.158 0.000 0.295 91 N C -0.958 174.592 175.510 0.067 0.000 1.924 91 N CA -0.254 52.879 53.050 0.139 0.000 0.851 91 N CB 0.502 39.057 38.487 0.113 0.000 1.281 91 N HN 0.580 nan 8.380 nan 0.000 0.494 92 M N 1.812 121.434 119.600 0.037 0.000 2.239 92 M HA 0.285 4.859 4.480 0.158 0.000 0.348 92 M C -2.245 174.022 176.300 -0.055 0.000 1.239 92 M CA -0.914 54.374 55.300 -0.019 0.000 1.114 92 M CB 0.612 33.149 32.600 -0.106 0.000 1.641 92 M HN 0.104 nan 8.290 nan 0.000 0.453 93 P HA 0.019 nan 4.420 nan 0.000 0.269 93 P C -1.168 175.953 177.300 -0.299 0.000 1.209 93 P CA 0.374 63.230 63.100 -0.406 0.000 0.776 93 P CB 0.076 31.498 31.700 -0.464 0.000 0.876 94 Y N -1.999 118.318 120.300 0.028 0.000 4.324 94 Y HA -0.246 4.398 4.550 0.157 0.000 0.224 94 Y C 0.969 176.895 175.900 0.044 0.000 1.113 94 Y CA 0.316 58.442 58.100 0.043 0.000 1.887 94 Y CB -2.666 35.828 38.460 0.057 0.000 1.602 94 Y HN 0.410 nan 8.280 nan 0.000 0.654 95 A N 1.015 123.869 122.820 0.058 0.000 2.346 95 A HA 0.637 5.051 4.320 0.158 0.000 0.252 95 A C 0.663 178.290 177.584 0.073 0.000 1.089 95 A CA 0.270 52.345 52.037 0.063 0.000 0.797 95 A CB 0.618 19.641 19.000 0.038 0.000 1.047 95 A HN 0.426 nan 8.150 nan 0.000 0.494 96 K N 0.218 120.662 120.400 0.073 0.000 2.512 96 K HA 0.577 4.992 4.320 0.158 0.000 0.263 96 K C -0.839 175.802 176.600 0.069 0.000 0.966 96 K CA -0.970 55.353 56.287 0.059 0.000 0.851 96 K CB 1.498 34.023 32.500 0.041 0.000 1.395 96 K HN 0.510 nan 8.250 nan 0.000 0.440 97 K N 1.602 122.036 120.400 0.057 0.000 2.382 97 K HA -0.018 4.397 4.320 0.158 0.000 0.275 97 K C -0.565 176.087 176.600 0.087 0.000 1.009 97 K CA -0.615 55.722 56.287 0.085 0.000 0.970 97 K CB 0.523 33.057 32.500 0.058 0.000 0.934 97 K HN 0.635 nan 8.250 nan 0.000 0.479 98 W N 7.218 128.518 121.300 -0.001 0.000 2.295 98 W HA 0.116 4.872 4.660 0.161 0.000 0.335 98 W C -1.420 175.087 176.519 -0.021 0.000 1.351 98 W CA -0.081 57.253 57.345 -0.018 0.000 1.273 98 W CB 0.368 29.805 29.460 -0.038 0.000 1.214 98 W HN 0.346 nan 8.180 nan 0.000 0.563 99 L N 8.167 128.848 121.223 -0.903 0.000 2.639 99 L HA 0.256 4.690 4.340 0.158 0.000 0.264 99 L C -1.164 175.239 176.870 -0.778 0.000 0.948 99 L CA -0.588 53.903 54.840 -0.581 0.000 0.912 99 L CB 1.777 43.679 42.059 -0.261 0.000 1.294 99 L HN 0.566 nan 8.230 nan 0.000 0.412 100 R N 2.993 123.157 120.500 -0.561 0.000 2.207 100 R HA 0.470 4.904 4.340 0.158 0.000 0.334 100 R C -1.204 174.995 176.300 -0.169 0.000 1.013 100 R CA -0.054 55.836 56.100 -0.351 0.000 0.858 100 R CB 0.502 30.776 30.300 -0.043 0.000 1.094 100 R HN 0.581 nan 8.270 nan 0.000 0.457 101 D N 2.575 122.878 120.400 -0.161 0.000 2.405 101 D HA 0.106 4.841 4.640 0.158 0.000 0.264 101 D C -1.405 174.852 176.300 -0.070 0.000 1.240 101 D CA -0.241 53.704 54.000 -0.093 0.000 0.893 101 D CB 0.566 41.310 40.800 -0.094 0.000 1.198 101 D HN 0.617 nan 8.370 nan 0.000 0.514 102 E N 2.933 123.107 120.200 -0.044 0.000 2.133 102 E HA 0.468 4.912 4.350 0.158 0.000 0.274 102 E C -2.183 174.404 176.600 -0.020 0.000 0.930 102 E CA -2.121 54.260 56.400 -0.032 0.000 0.770 102 E CB 1.057 30.748 29.700 -0.015 0.000 1.104 102 E HN 0.113 nan 8.360 nan 0.000 0.403 103 P HA -0.025 nan 4.420 nan 0.000 0.266 103 P C -0.350 176.946 177.300 -0.006 0.000 1.193 103 P CA -0.009 63.084 63.100 -0.010 0.000 0.770 103 P CB 0.531 32.229 31.700 -0.003 0.000 0.836 104 T N -0.538 114.012 114.554 -0.007 0.000 2.754 104 T HA 0.160 4.605 4.350 0.158 0.000 0.286 104 T C 1.489 176.187 174.700 -0.004 0.000 0.997 104 T CA -0.646 61.448 62.100 -0.009 0.000 0.982 104 T CB 0.316 69.174 68.868 -0.017 0.000 1.027 104 T HN 0.088 nan 8.240 nan 0.000 0.529 105 I N 0.799 121.364 120.570 -0.007 0.000 2.286 105 I HA -0.102 4.163 4.170 0.158 0.000 0.248 105 I C 2.969 179.083 176.117 -0.005 0.000 1.115 105 I CA 1.623 62.922 61.300 -0.001 0.000 1.392 105 I CB -2.173 35.821 38.000 -0.009 0.000 1.065 105 I HN 0.883 nan 8.210 nan 0.000 0.418 106 A N 0.597 123.408 122.820 -0.016 0.000 1.902 106 A HA -0.209 4.205 4.320 0.158 0.000 0.217 106 A C 2.238 179.814 177.584 -0.012 0.000 1.181 106 A CA 1.563 53.588 52.037 -0.019 0.000 0.623 106 A CB -0.635 18.349 19.000 -0.026 0.000 0.818 106 A HN 0.467 nan 8.150 nan 0.000 0.443 107 E N -0.157 120.038 120.200 -0.008 0.000 2.204 107 E HA -0.069 4.375 4.350 0.158 0.000 0.194 107 E C 1.515 178.121 176.600 0.009 0.000 0.989 107 E CA 0.635 57.033 56.400 -0.003 0.000 0.824 107 E CB -0.249 29.449 29.700 -0.003 0.000 0.756 107 E HN 0.616 nan 8.360 nan 0.000 0.477 108 L N 0.426 121.661 121.223 0.021 0.000 2.633 108 L HA -0.052 4.383 4.340 0.158 0.000 0.235 108 L C 2.253 179.134 176.870 0.019 0.000 1.163 108 L CA 0.055 54.926 54.840 0.051 0.000 0.859 108 L CB -0.367 41.750 42.059 0.096 0.000 0.973 108 L HN 0.157 nan 8.230 nan 0.000 0.451 109 A N 1.329 124.145 122.820 -0.007 0.000 2.019 109 A HA -0.208 4.207 4.320 0.158 0.000 0.219 109 A C 2.360 179.926 177.584 -0.031 0.000 1.164 109 A CA 1.572 53.591 52.037 -0.030 0.000 0.644 109 A CB -0.344 18.639 19.000 -0.030 0.000 0.805 109 A HN 0.558 nan 8.150 nan 0.000 0.449 110 K N -0.399 119.993 120.400 -0.013 0.000 2.211 110 K HA -0.168 4.247 4.320 0.158 0.000 0.204 110 K C -0.252 176.340 176.600 -0.013 0.000 1.047 110 K CA 1.563 57.844 56.287 -0.010 0.000 0.935 110 K CB -0.374 32.129 32.500 0.003 0.000 0.728 110 K HN 0.230 nan 8.250 nan 0.000 0.452 111 D N 1.476 121.867 120.400 -0.016 0.000 2.413 111 D HA 0.017 4.752 4.640 0.158 0.000 0.237 111 D C 0.996 177.203 176.300 -0.155 0.000 1.171 111 D CA 0.211 54.182 54.000 -0.049 0.000 0.839 111 D CB 0.590 41.403 40.800 0.021 0.000 0.950 111 D HN 0.153 nan 8.370 nan 0.000 0.499 112 K N 1.016 121.349 120.400 -0.110 0.000 2.089 112 K HA -0.157 4.258 4.320 0.158 0.000 0.210 112 K C 1.435 177.966 176.600 -0.114 0.000 1.048 112 K CA 1.204 57.423 56.287 -0.114 0.000 0.926 112 K CB -0.287 32.170 32.500 -0.071 0.000 0.714 112 K HN 0.088 nan 8.250 nan 0.000 0.448 113 S N -0.617 115.033 115.700 -0.082 0.000 2.881 113 S HA 0.036 4.601 4.470 0.158 0.000 0.228 113 S C 0.488 175.059 174.600 -0.048 0.000 0.965 113 S CA 0.770 58.938 58.200 -0.053 0.000 0.998 113 S CB -0.209 62.974 63.200 -0.029 0.000 0.795 113 S HN 0.400 nan 8.310 nan 0.000 0.518 114 E N -0.492 119.649 120.200 -0.098 0.000 2.330 114 E HA 0.169 4.614 4.350 0.158 0.000 0.204 114 E C 1.640 178.115 176.600 -0.208 0.000 1.024 114 E CA -0.239 56.114 56.400 -0.080 0.000 1.545 114 E CB 0.066 29.769 29.700 0.005 0.000 3.224 114 E HN 0.218 nan 8.360 nan 0.000 1.075 115 R N 0.952 121.222 120.500 -0.383 0.000 2.090 115 R HA 0.013 4.447 4.340 0.158 0.000 0.228 115 R C 1.971 178.155 176.300 -0.193 0.000 1.110 115 R CA 1.374 57.217 56.100 -0.428 0.000 0.973 115 R CB 0.005 30.011 30.300 -0.490 0.000 0.869 115 R HN 0.139 nan 8.270 nan 0.000 0.440 116 Q N 0.011 119.728 119.800 -0.139 0.000 2.119 116 Q HA -0.059 4.375 4.340 0.158 0.000 0.201 116 Q C 2.133 178.110 176.000 -0.038 0.000 0.972 116 Q CA 1.401 57.153 55.803 -0.086 0.000 0.847 116 Q CB -0.032 28.666 28.738 -0.068 0.000 0.903 116 Q HN 0.346 nan 8.270 nan 0.000 0.433 117 A N 0.998 123.806 122.820 -0.019 0.000 1.930 117 A HA -0.048 4.366 4.320 0.158 0.000 0.217 117 A C 2.260 179.896 177.584 0.087 0.000 1.175 117 A CA 1.413 53.469 52.037 0.032 0.000 0.627 117 A CB -0.603 18.420 19.000 0.038 0.000 0.815 117 A HN 0.376 nan 8.150 nan 0.000 0.443 118 A N -0.323 122.553 122.820 0.093 0.000 1.930 118 A HA 0.045 4.460 4.320 0.158 0.000 0.217 118 A C 2.086 179.840 177.584 0.283 0.000 1.175 118 A CA 1.322 53.491 52.037 0.220 0.000 0.627 118 A CB -0.497 18.647 19.000 0.240 0.000 0.815 118 A HN 0.450 nan 8.150 nan 0.000 0.443 119 L N -1.000 120.267 121.223 0.072 0.000 2.291 119 L HA -0.075 4.360 4.340 0.158 0.000 0.214 119 L C 2.824 179.680 176.870 -0.024 0.000 1.120 119 L CA 0.741 55.506 54.840 -0.124 0.000 0.799 119 L CB -0.330 41.590 42.059 -0.233 0.000 0.925 119 L HN 0.439 nan 8.230 nan 0.000 0.446 120 A N -0.947 121.908 122.820 0.058 0.000 2.119 120 A HA 0.036 4.450 4.320 0.158 0.000 0.216 120 A C 1.451 179.138 177.584 0.172 0.000 1.152 120 A CA 0.328 52.414 52.037 0.082 0.000 0.708 120 A CB -0.127 18.904 19.000 0.051 0.000 0.805 120 A HN 0.318 nan 8.150 nan 0.000 0.460 121 S N -0.507 115.347 115.700 0.257 0.000 2.655 121 S HA 0.566 5.131 4.470 0.158 0.000 0.265 121 S C 0.636 175.453 174.600 0.361 0.000 1.240 121 S CA -0.211 58.143 58.200 0.257 0.000 0.986 121 S CB 0.912 64.252 63.200 0.234 0.000 0.985 121 S HN 0.694 nan 8.310 nan 0.000 0.562 122 A N 2.401 125.331 122.820 0.183 0.000 2.406 122 A HA 0.444 4.858 4.320 0.158 0.000 0.243 122 A C -2.208 175.252 177.584 -0.207 0.000 1.082 122 A CA -1.196 50.887 52.037 0.078 0.000 0.786 122 A CB -0.777 18.215 19.000 -0.013 0.000 1.029 122 A HN 0.550 nan 8.150 nan 0.000 0.495 123 P HA -0.055 nan 4.420 nan 0.000 0.267 123 P C 0.311 177.293 177.300 -0.530 0.000 1.200 123 P CA 0.281 62.555 63.100 -1.377 0.000 0.772 123 P CB 0.346 31.220 31.700 -1.377 0.000 0.855 124 H N 1.559 120.380 119.070 -0.416 0.000 2.470 124 H HA 0.022 4.673 4.556 0.158 0.000 0.289 124 H C -0.484 174.719 175.328 -0.208 0.000 1.033 124 H CA 1.078 56.983 56.048 -0.239 0.000 1.331 124 H CB 0.518 30.137 29.762 -0.238 0.000 1.414 124 H HN 0.466 nan 8.280 nan 0.000 0.545 125 D N -0.942 119.385 120.400 -0.121 0.000 2.661 125 D HA 0.265 5.000 4.640 0.158 0.000 0.228 125 D C -1.160 175.074 176.300 -0.109 0.000 1.210 125 D CA -0.473 53.475 54.000 -0.086 0.000 0.826 125 D CB 2.407 43.241 40.800 0.057 0.000 1.542 125 D HN -0.114 nan 8.370 nan 0.000 0.447 126 T N 0.845 115.353 114.554 -0.077 0.000 2.906 126 T HA 0.604 5.049 4.350 0.158 0.000 0.302 126 T C -0.646 174.052 174.700 -0.002 0.000 1.002 126 T CA -0.609 61.462 62.100 -0.049 0.000 0.988 126 T CB 0.821 69.651 68.868 -0.063 0.000 0.972 126 T HN 0.335 nan 8.240 nan 0.000 0.447 127 V N 0.440 120.373 119.914 0.031 0.000 3.156 127 V HA 0.679 4.894 4.120 0.158 0.000 0.310 127 V C -0.054 176.077 176.094 0.063 0.000 1.234 127 V CA -0.854 61.472 62.300 0.044 0.000 1.065 127 V CB 1.964 33.819 31.823 0.053 0.000 1.088 127 V HN 0.469 nan 8.190 nan 0.000 0.451 128 D N 0.169 120.607 120.400 0.063 0.000 2.149 128 D HA 0.163 4.898 4.640 0.158 0.000 0.206 128 D C 0.424 176.783 176.300 0.100 0.000 0.967 128 D CA 1.538 55.586 54.000 0.079 0.000 0.848 128 D CB 0.467 41.306 40.800 0.064 0.000 0.998 128 D HN 0.407 nan 8.370 nan 0.000 0.474 129 V N 1.341 121.304 119.914 0.082 0.000 2.638 129 V HA 0.291 4.506 4.120 0.158 0.000 0.306 129 V C -0.275 175.864 176.094 0.074 0.000 1.052 129 V CA -0.859 61.489 62.300 0.081 0.000 0.885 129 V CB 2.775 34.628 31.823 0.051 0.000 0.999 129 V HN -0.241 nan 8.190 nan 0.000 0.424 130 V N 5.266 125.230 119.914 0.083 0.000 2.350 130 V HA 0.420 4.634 4.120 0.158 0.000 0.276 130 V C -0.022 176.105 176.094 0.054 0.000 1.028 130 V CA -0.535 61.808 62.300 0.072 0.000 0.860 130 V CB 1.670 33.544 31.823 0.084 0.000 0.990 130 V HN 0.624 nan 8.190 nan 0.000 0.453 131 V N 5.930 125.864 119.914 0.033 0.000 2.439 131 V HA 0.371 4.586 4.120 0.158 0.000 0.282 131 V C 0.014 176.107 176.094 -0.001 0.000 1.039 131 V CA -0.513 61.797 62.300 0.017 0.000 0.913 131 V CB 1.836 33.660 31.823 0.001 0.000 0.983 131 V HN 0.617 nan 8.190 nan 0.000 0.460 132 V N 3.925 123.841 119.914 0.005 0.000 2.311 132 V HA 0.880 5.094 4.120 0.158 0.000 0.275 132 V C 0.514 176.598 176.094 -0.017 0.000 1.022 132 V CA 0.163 62.460 62.300 -0.005 0.000 0.830 132 V CB 0.529 32.357 31.823 0.008 0.000 1.012 132 V HN 1.271 nan 8.190 nan 0.000 0.452 133 G N 3.474 112.247 108.800 -0.045 0.000 3.239 133 G HA2 0.033 4.087 3.960 0.158 0.000 0.666 133 G HA3 0.033 4.087 3.960 0.158 0.000 0.666 133 G C -0.171 174.659 174.900 -0.117 0.000 1.313 133 G CA -0.303 44.769 45.100 -0.046 0.000 1.001 133 G HN 1.185 nan 8.290 nan 0.000 0.573 134 S N 1.322 116.935 115.700 -0.146 0.000 2.519 134 S HA 0.626 5.190 4.470 0.158 0.000 0.245 134 S C 1.197 175.796 174.600 -0.003 0.000 1.152 134 S CA 0.561 58.571 58.200 -0.317 0.000 1.175 134 S CB 0.652 63.621 63.200 -0.384 0.000 0.829 134 S HN 1.743 nan 8.310 nan 0.000 0.472 135 G N 0.771 109.610 108.800 0.065 0.000 2.510 135 G HA2 0.514 4.569 3.960 0.158 0.000 0.280 135 G HA3 0.514 4.569 3.960 0.158 0.000 0.280 135 G C 0.940 175.994 174.900 0.257 0.000 1.386 135 G CA -0.380 44.812 45.100 0.152 0.000 1.047 135 G HN 0.425 nan 8.290 nan 0.000 0.527 136 G N -0.588 108.340 108.800 0.213 0.000 2.408 136 G HA2 0.115 4.170 3.960 0.158 0.000 0.217 136 G HA3 0.115 4.170 3.960 0.158 0.000 0.217 136 G C 1.889 176.935 174.900 0.243 0.000 1.150 136 G CA 1.702 46.944 45.100 0.237 0.000 0.776 136 G HN 0.863 nan 8.290 nan 0.000 0.542 137 A N 0.922 123.857 122.820 0.193 0.000 1.898 137 A HA 0.196 4.610 4.320 0.158 0.000 0.216 137 A C 2.674 180.356 177.584 0.163 0.000 1.181 137 A CA 2.032 54.178 52.037 0.181 0.000 0.620 137 A CB -1.017 18.072 19.000 0.149 0.000 0.819 137 A HN 0.464 nan 8.150 nan 0.000 0.442 138 G N -1.214 107.656 108.800 0.115 0.000 2.433 138 G HA2 -0.142 3.913 3.960 0.158 0.000 0.216 138 G HA3 -0.142 3.913 3.960 0.158 0.000 0.216 138 G C 1.371 176.302 174.900 0.051 0.000 1.186 138 G CA 1.066 46.186 45.100 0.034 0.000 0.779 138 G HN 0.373 nan 8.290 nan 0.000 0.543 139 F N 1.794 121.806 119.950 0.103 0.000 2.134 139 F HA -0.069 4.552 4.527 0.155 0.000 0.299 139 F C 3.171 179.057 175.800 0.142 0.000 1.097 139 F CA 1.531 59.592 58.000 0.102 0.000 1.264 139 F CB -0.466 38.587 39.000 0.089 0.000 1.001 139 F HN 0.083 nan 8.300 nan 0.000 0.479 140 S N -0.125 115.808 115.700 0.387 0.000 2.359 140 S HA -0.254 4.311 4.470 0.158 0.000 0.224 140 S C 2.343 177.157 174.600 0.357 0.000 1.035 140 S CA 1.246 59.717 58.200 0.451 0.000 1.018 140 S CB -0.804 62.653 63.200 0.429 0.000 0.876 140 S HN 0.393 nan 8.310 nan 0.000 0.448 141 A N 1.383 124.329 122.820 0.211 0.000 1.898 141 A HA 0.172 4.587 4.320 0.158 0.000 0.216 141 A C 2.355 180.008 177.584 0.114 0.000 1.181 141 A CA 1.641 53.749 52.037 0.119 0.000 0.620 141 A CB -1.077 17.968 19.000 0.075 0.000 0.819 141 A HN 0.512 nan 8.150 nan 0.000 0.442 142 A N 0.030 122.924 122.820 0.124 0.000 1.883 142 A HA -0.115 4.299 4.320 0.158 0.000 0.217 142 A C 2.130 179.799 177.584 0.141 0.000 1.186 142 A CA 1.655 53.754 52.037 0.104 0.000 0.624 142 A CB -0.621 18.425 19.000 0.076 0.000 0.822 142 A HN 0.488 nan 8.150 nan 0.000 0.444 143 I N -0.922 119.774 120.570 0.210 0.000 2.202 143 I HA -0.208 4.056 4.170 0.158 0.000 0.242 143 I C 2.857 179.123 176.117 0.248 0.000 1.091 143 I CA 1.479 62.904 61.300 0.208 0.000 1.368 143 I CB -0.281 37.834 38.000 0.192 0.000 1.058 143 I HN 0.406 nan 8.210 nan 0.000 0.410 144 S N 0.550 116.450 115.700 0.333 0.000 2.359 144 S HA -0.248 4.316 4.470 0.158 0.000 0.224 144 S C 2.225 176.893 174.600 0.113 0.000 1.035 144 S CA 1.648 59.992 58.200 0.239 0.000 1.018 144 S CB -0.308 62.949 63.200 0.094 0.000 0.876 144 S HN 0.466 nan 8.310 nan 0.000 0.448 145 A N 0.445 123.313 122.820 0.079 0.000 1.877 145 A HA -0.071 4.344 4.320 0.158 0.000 0.216 145 A C 2.420 180.037 177.584 0.054 0.000 1.186 145 A CA 2.346 54.407 52.037 0.040 0.000 0.620 145 A CB -1.679 17.333 19.000 0.021 0.000 0.822 145 A HN 0.589 nan 8.150 nan 0.000 0.443 146 T N 0.275 114.872 114.554 0.071 0.000 2.684 146 T HA -0.154 4.291 4.350 0.158 0.000 0.267 146 T C 1.551 176.289 174.700 0.063 0.000 1.036 146 T CA 1.709 63.846 62.100 0.063 0.000 1.148 146 T CB -0.512 68.395 68.868 0.066 0.000 0.863 146 T HN 0.465 nan 8.240 nan 0.000 0.436 147 D N 1.077 121.530 120.400 0.088 0.000 2.182 147 D HA -0.037 4.697 4.640 0.158 0.000 0.201 147 D C 2.163 178.503 176.300 0.066 0.000 0.986 147 D CA 0.899 54.953 54.000 0.089 0.000 0.847 147 D CB -0.351 40.538 40.800 0.148 0.000 0.942 147 D HN 0.285 nan 8.370 nan 0.000 0.467 148 S N -1.076 114.658 115.700 0.057 0.000 2.607 148 S HA 0.233 4.798 4.470 0.158 0.000 0.224 148 S C 1.584 176.203 174.600 0.031 0.000 0.969 148 S CA 0.640 58.861 58.200 0.036 0.000 0.927 148 S CB 0.507 63.720 63.200 0.022 0.000 0.772 148 S HN 0.469 nan 8.310 nan 0.000 0.533 149 G N 0.694 109.514 108.800 0.034 0.000 2.163 149 G HA2 -0.100 3.955 3.960 0.158 0.000 0.213 149 G HA3 -0.100 3.955 3.960 0.158 0.000 0.213 149 G C 0.057 174.974 174.900 0.029 0.000 0.991 149 G CA -0.219 44.898 45.100 0.028 0.000 0.653 149 G HN 0.806 nan 8.290 nan 0.000 0.518 150 A N -0.270 122.569 122.820 0.033 0.000 2.304 150 A HA 0.800 5.215 4.320 0.158 0.000 0.301 150 A C 0.252 177.858 177.584 0.037 0.000 1.132 150 A CA 0.153 52.211 52.037 0.035 0.000 0.819 150 A CB 0.969 19.991 19.000 0.037 0.000 1.094 150 A HN 0.802 nan 8.150 nan 0.000 0.492 151 K N 1.695 122.117 120.400 0.037 0.000 2.248 151 K HA 0.519 4.934 4.320 0.158 0.000 0.281 151 K C -1.064 175.563 176.600 0.044 0.000 1.054 151 K CA 0.016 56.325 56.287 0.036 0.000 0.903 151 K CB 0.682 33.200 32.500 0.030 0.000 1.077 151 K HN 0.371 nan 8.250 nan 0.000 0.474 152 V N 5.633 125.574 119.914 0.044 0.000 2.769 152 V HA 0.548 4.762 4.120 0.158 0.000 0.312 152 V C -0.096 176.028 176.094 0.050 0.000 1.058 152 V CA -0.931 61.398 62.300 0.048 0.000 0.952 152 V CB 1.693 33.544 31.823 0.047 0.000 1.019 152 V HN 0.700 nan 8.190 nan 0.000 0.445 153 I N 3.558 124.160 120.570 0.054 0.000 2.436 153 I HA 0.447 4.711 4.170 0.158 0.000 0.289 153 I C -1.201 174.938 176.117 0.036 0.000 1.010 153 I CA -0.625 60.709 61.300 0.058 0.000 1.098 153 I CB 1.912 39.963 38.000 0.085 0.000 1.266 153 I HN 0.380 nan 8.210 nan 0.000 0.434 154 L N 8.734 129.966 121.223 0.015 0.000 2.319 154 L HA 0.638 5.072 4.340 0.158 0.000 0.281 154 L C -0.546 176.304 176.870 -0.034 0.000 1.005 154 L CA -0.303 54.514 54.840 -0.038 0.000 0.828 154 L CB 1.134 43.127 42.059 -0.109 0.000 1.227 154 L HN 0.494 nan 8.230 nan 0.000 0.415 155 I N 1.309 121.860 120.570 -0.031 0.000 2.525 155 I HA 0.854 5.119 4.170 0.158 0.000 0.301 155 I C -0.895 175.196 176.117 -0.043 0.000 0.992 155 I CA -0.620 60.670 61.300 -0.016 0.000 1.162 155 I CB 2.032 40.032 38.000 -0.000 0.000 1.332 155 I HN 0.704 nan 8.210 nan 0.000 0.458 156 E N 4.092 124.277 120.200 -0.024 0.000 2.263 156 E HA 0.263 4.708 4.350 0.158 0.000 0.268 156 E C -0.013 176.588 176.600 0.001 0.000 0.884 156 E CA -0.846 55.540 56.400 -0.023 0.000 0.766 156 E CB 1.973 31.656 29.700 -0.029 0.000 1.196 156 E HN 0.753 nan 8.360 nan 0.000 0.416 157 K N 3.035 123.438 120.400 0.004 0.000 2.155 157 K HA 0.055 4.470 4.320 0.158 0.000 0.203 157 K C 0.253 176.875 176.600 0.037 0.000 1.052 157 K CA 0.567 56.858 56.287 0.007 0.000 0.948 157 K CB 0.015 32.518 32.500 0.005 0.000 0.728 157 K HN 0.375 nan 8.250 nan 0.000 0.448 158 E N 1.452 121.689 120.200 0.063 0.000 2.391 158 E HA 0.025 4.470 4.350 0.158 0.000 0.255 158 E C -1.741 174.903 176.600 0.074 0.000 1.187 158 E CA -1.926 54.539 56.400 0.108 0.000 0.941 158 E CB 0.382 30.151 29.700 0.115 0.000 1.010 158 E HN 0.088 nan 8.360 nan 0.000 0.458 159 P HA -0.034 nan 4.420 nan 0.000 0.231 159 P C 0.514 177.797 177.300 -0.028 0.000 1.168 159 P CA 0.694 63.832 63.100 0.063 0.000 0.779 159 P CB 0.259 32.024 31.700 0.108 0.000 0.844 160 V N -2.175 117.657 119.914 -0.136 0.000 2.864 160 V HA 0.547 4.761 4.120 0.158 0.000 0.314 160 V C 0.532 176.544 176.094 -0.137 0.000 1.073 160 V CA -1.764 60.428 62.300 -0.180 0.000 0.956 160 V CB 1.919 33.532 31.823 -0.350 0.000 1.023 160 V HN -0.028 nan 8.190 nan 0.000 0.435 161 I N 0.348 120.864 120.570 -0.091 0.000 3.276 161 I HA 0.846 5.110 4.170 0.158 0.000 0.306 161 I C 1.306 177.396 176.117 -0.044 0.000 1.060 161 I CA 0.184 61.493 61.300 0.015 0.000 1.133 161 I CB 0.804 38.933 38.000 0.215 0.000 1.473 161 I HN 1.326 nan 8.210 nan 0.000 0.649 162 G N 0.362 109.214 108.800 0.086 0.000 2.234 162 G HA2 -0.064 3.990 3.960 0.158 0.000 0.235 162 G HA3 -0.064 3.990 3.960 0.158 0.000 0.235 162 G C 0.962 175.874 174.900 0.019 0.000 0.997 162 G CA 0.243 45.379 45.100 0.060 0.000 0.623 162 G HN 2.068 nan 8.290 nan 0.000 0.514 163 G N 0.771 109.565 108.800 -0.011 0.000 2.627 163 G HA2 -0.403 3.651 3.960 0.158 0.000 0.312 163 G HA3 -0.403 3.651 3.960 0.158 0.000 0.312 163 G C 0.876 175.779 174.900 0.005 0.000 1.299 163 G CA 1.056 46.162 45.100 0.010 0.000 0.989 163 G HN 1.043 nan 8.290 nan 0.000 0.547 164 N N 1.086 119.801 118.700 0.024 0.000 2.416 164 N HA 0.157 4.992 4.740 0.158 0.000 0.177 164 N C 2.473 178.012 175.510 0.048 0.000 1.036 164 N CA 1.471 54.538 53.050 0.029 0.000 0.901 164 N CB -0.399 38.093 38.487 0.007 0.000 0.976 164 N HN 0.779 nan 8.380 nan 0.000 0.444 165 A N 2.215 125.071 122.820 0.059 0.000 1.933 165 A HA -0.202 4.213 4.320 0.158 0.000 0.218 165 A C 2.047 179.677 177.584 0.077 0.000 1.175 165 A CA 1.544 53.631 52.037 0.082 0.000 0.628 165 A CB -0.437 18.628 19.000 0.108 0.000 0.814 165 A HN 0.498 nan 8.150 nan 0.000 0.444 166 K N -0.122 120.309 120.400 0.052 0.000 2.442 166 K HA 0.030 4.444 4.320 0.158 0.000 0.198 166 K C 1.159 177.816 176.600 0.095 0.000 1.044 166 K CA 1.414 57.730 56.287 0.048 0.000 0.948 166 K CB -0.406 32.075 32.500 -0.033 0.000 0.762 166 K HN 0.464 nan 8.250 nan 0.000 0.472 167 L N 0.868 122.146 121.223 0.092 0.000 2.585 167 L HA 0.246 4.681 4.340 0.158 0.000 0.226 167 L C 0.964 177.887 176.870 0.089 0.000 1.113 167 L CA -0.486 54.415 54.840 0.100 0.000 0.876 167 L CB -0.063 42.057 42.059 0.101 0.000 1.072 167 L HN 0.160 nan 8.230 nan 0.000 0.468 168 A N 0.252 123.131 122.820 0.098 0.000 2.531 168 A HA 0.414 4.829 4.320 0.158 0.000 0.236 168 A C 0.935 178.574 177.584 0.092 0.000 1.062 168 A CA 0.874 52.976 52.037 0.108 0.000 0.760 168 A CB 0.466 19.532 19.000 0.109 0.000 0.995 168 A HN 0.338 nan 8.150 nan 0.000 0.501 169 A N 2.159 125.036 122.820 0.096 0.000 2.018 169 A HA 0.485 4.899 4.320 0.158 0.000 0.201 169 A C 2.066 179.692 177.584 0.069 0.000 1.892 169 A CA 1.050 53.132 52.037 0.074 0.000 0.962 169 A CB -0.939 18.112 19.000 0.086 0.000 1.195 169 A HN 1.424 nan 8.150 nan 0.000 0.615 170 G N -0.541 108.306 108.800 0.079 0.000 2.450 170 G HA2 0.351 4.406 3.960 0.158 0.000 0.220 170 G HA3 0.351 4.406 3.960 0.158 0.000 0.220 170 G C 0.904 175.839 174.900 0.059 0.000 1.130 170 G CA 1.379 46.516 45.100 0.060 0.000 0.760 170 G HN 1.838 nan 8.290 nan 0.000 0.557 171 G N -1.731 107.117 108.800 0.080 0.000 2.368 171 G HA2 0.327 4.381 3.960 0.158 0.000 0.302 171 G HA3 0.327 4.381 3.960 0.158 0.000 0.302 171 G C -1.118 173.854 174.900 0.120 0.000 1.329 171 G CA -0.217 44.944 45.100 0.101 0.000 0.935 171 G HN 0.555 nan 8.290 nan 0.000 0.590 172 M N 1.500 121.195 119.600 0.158 0.000 2.085 172 M HA 0.439 5.014 4.480 0.158 0.000 0.309 172 M C -0.706 175.709 176.300 0.193 0.000 0.947 172 M CA -0.882 54.510 55.300 0.152 0.000 0.918 172 M CB 0.839 33.523 32.600 0.140 0.000 1.504 172 M HN 0.481 nan 8.290 nan 0.000 0.420 173 N N 3.348 122.146 118.700 0.164 0.000 2.492 173 N HA 0.637 5.471 4.740 0.158 0.000 0.260 173 N C -1.005 174.599 175.510 0.157 0.000 1.215 173 N CA 0.234 53.397 53.050 0.188 0.000 0.923 173 N CB 1.340 39.905 38.487 0.131 0.000 1.092 173 N HN 0.766 nan 8.380 nan 0.000 0.448 174 A N 0.026 122.969 122.820 0.204 0.000 2.594 174 A HA 0.784 5.199 4.320 0.158 0.000 0.296 174 A C -1.495 176.221 177.584 0.219 0.000 1.056 174 A CA -0.509 51.590 52.037 0.103 0.000 0.693 174 A CB 0.866 19.780 19.000 -0.143 0.000 1.278 174 A HN 0.714 nan 8.150 nan 0.000 0.408 175 A N 0.121 123.049 122.820 0.181 0.000 2.532 175 A HA 0.682 5.096 4.320 0.158 0.000 0.290 175 A C -1.259 176.483 177.584 0.264 0.000 1.143 175 A CA -0.565 51.617 52.037 0.241 0.000 0.728 175 A CB 0.657 19.762 19.000 0.175 0.000 1.317 175 A HN 1.668 nan 8.150 nan 0.000 0.414 176 W N 3.347 124.685 121.300 0.063 0.000 2.611 176 W HA 0.302 5.056 4.660 0.157 0.000 0.444 176 W C 0.819 177.380 176.519 0.070 0.000 1.103 176 W CA 0.541 57.927 57.345 0.067 0.000 1.638 176 W CB -0.596 28.893 29.460 0.049 0.000 1.697 176 W HN 0.732 nan 8.180 nan 0.000 0.409 177 T N 0.281 115.003 114.554 0.280 0.000 2.847 177 T HA 0.131 4.575 4.350 0.158 0.000 0.279 177 T C 1.009 175.689 174.700 -0.032 0.000 0.984 177 T CA -0.451 61.712 62.100 0.105 0.000 0.988 177 T CB 1.486 70.474 68.868 0.199 0.000 1.040 177 T HN 0.223 nan 8.240 nan 0.000 0.528 178 D N 0.397 120.771 120.400 -0.043 0.000 2.178 178 D HA -0.062 4.672 4.640 0.158 0.000 0.202 178 D C 2.122 178.418 176.300 -0.006 0.000 0.974 178 D CA 1.135 55.088 54.000 -0.079 0.000 0.841 178 D CB -0.208 40.560 40.800 -0.054 0.000 0.953 178 D HN 0.578 nan 8.370 nan 0.000 0.478 179 Q N 0.413 120.269 119.800 0.092 0.000 2.124 179 Q HA -0.083 4.351 4.340 0.158 0.000 0.202 179 Q C 2.144 178.199 176.000 0.090 0.000 0.977 179 Q CA 1.025 56.903 55.803 0.124 0.000 0.850 179 Q CB -0.125 28.771 28.738 0.264 0.000 0.901 179 Q HN 0.398 nan 8.270 nan 0.000 0.429 180 Q N 0.114 120.002 119.800 0.146 0.000 2.049 180 Q HA -0.095 4.339 4.340 0.158 0.000 0.198 180 Q C 1.844 177.930 176.000 0.143 0.000 0.971 180 Q CA 1.068 56.965 55.803 0.157 0.000 0.833 180 Q CB 0.036 28.981 28.738 0.345 0.000 0.896 180 Q HN 0.286 nan 8.270 nan 0.000 0.434 181 K N 0.347 120.774 120.400 0.045 0.000 2.097 181 K HA -0.104 4.310 4.320 0.158 0.000 0.206 181 K C 2.027 178.631 176.600 0.007 0.000 1.049 181 K CA 1.098 57.373 56.287 -0.019 0.000 0.933 181 K CB -0.154 32.185 32.500 -0.268 0.000 0.717 181 K HN 0.117 nan 8.250 nan 0.000 0.442 182 A N 1.681 124.500 122.820 -0.001 0.000 2.019 182 A HA -0.137 4.278 4.320 0.158 0.000 0.219 182 A C 1.681 179.276 177.584 0.018 0.000 1.164 182 A CA 1.319 53.358 52.037 0.004 0.000 0.644 182 A CB -0.066 18.936 19.000 0.003 0.000 0.805 182 A HN 0.121 nan 8.150 nan 0.000 0.449 183 K N -1.119 119.300 120.400 0.032 0.000 2.372 183 K HA 0.142 4.557 4.320 0.158 0.000 0.200 183 K C -0.383 176.246 176.600 0.048 0.000 1.022 183 K CA 0.082 56.387 56.287 0.030 0.000 1.125 183 K CB 0.302 32.811 32.500 0.016 0.000 0.855 183 K HN 0.461 nan 8.250 nan 0.000 0.524 184 K N 0.590 121.034 120.400 0.073 0.000 3.291 184 K HA -0.141 4.273 4.320 0.158 0.000 0.290 184 K C -0.487 176.187 176.600 0.124 0.000 1.235 184 K CA 0.360 56.703 56.287 0.093 0.000 0.848 184 K CB -1.565 30.971 32.500 0.060 0.000 1.295 184 K HN 0.156 nan 8.250 nan 0.000 0.497 185 I N 0.733 121.405 120.570 0.170 0.000 2.428 185 I HA 0.151 4.416 4.170 0.158 0.000 0.296 185 I C 0.607 176.905 176.117 0.301 0.000 0.985 185 I CA -0.378 61.025 61.300 0.171 0.000 1.260 185 I CB 1.829 39.911 38.000 0.137 0.000 1.389 185 I HN -0.083 nan 8.210 nan 0.000 0.484 186 T N 4.275 118.871 114.554 0.070 0.000 2.779 186 T HA 0.401 4.845 4.350 0.158 0.000 0.280 186 T C -0.730 173.668 174.700 -0.504 0.000 0.987 186 T CA -0.405 61.536 62.100 -0.265 0.000 0.966 186 T CB 1.157 69.885 68.868 -0.234 0.000 0.933 186 T HN 0.546 nan 8.240 nan 0.000 0.442 187 D N 1.012 120.767 120.400 -1.076 0.000 2.752 187 D HA 0.706 5.440 4.640 0.158 0.000 0.313 187 D C -1.241 174.694 176.300 -0.608 0.000 1.225 187 D CA -0.324 53.352 54.000 -0.540 0.000 0.976 187 D CB 2.080 42.788 40.800 -0.153 0.000 1.443 187 D HN 0.584 nan 8.370 nan 0.000 0.515 188 S N -1.201 114.375 115.700 -0.207 0.000 2.552 188 S HA 0.507 5.071 4.470 0.158 0.000 0.272 188 S C -2.596 172.028 174.600 0.041 0.000 1.150 188 S CA -0.891 57.268 58.200 -0.068 0.000 0.849 188 S CB 1.938 65.081 63.200 -0.097 0.000 1.113 188 S HN 0.209 nan 8.310 nan 0.000 0.458 189 P HA -0.043 nan 4.420 nan 0.000 0.215 189 P C 0.980 178.344 177.300 0.107 0.000 1.153 189 P CA 1.400 64.563 63.100 0.106 0.000 0.853 189 P CB 0.015 31.773 31.700 0.096 0.000 0.788 190 E N -0.622 119.614 120.200 0.059 0.000 2.058 190 E HA -0.174 4.270 4.350 0.158 0.000 0.194 190 E C 1.853 178.519 176.600 0.110 0.000 0.997 190 E CA 0.900 57.332 56.400 0.053 0.000 0.801 190 E CB -1.236 28.462 29.700 -0.005 0.000 0.746 190 E HN 0.115 nan 8.360 nan 0.000 0.450 191 L N 0.235 121.492 121.223 0.058 0.000 2.141 191 L HA -0.025 4.409 4.340 0.158 0.000 0.209 191 L C 2.136 179.052 176.870 0.076 0.000 1.094 191 L CA 1.596 56.465 54.840 0.048 0.000 0.763 191 L CB -0.370 41.682 42.059 -0.012 0.000 0.908 191 L HN 0.237 nan 8.230 nan 0.000 0.437 192 M N -1.851 117.805 119.600 0.094 0.000 2.086 192 M HA -0.242 4.332 4.480 0.158 0.000 0.261 192 M C 2.251 178.627 176.300 0.126 0.000 1.067 192 M CA 2.103 57.464 55.300 0.101 0.000 1.116 192 M CB -0.414 32.256 32.600 0.116 0.000 1.348 192 M HN 0.288 nan 8.290 nan 0.000 0.407 193 F N 1.453 121.419 119.950 0.027 0.000 2.065 193 F HA -0.278 4.345 4.527 0.161 0.000 0.298 193 F C 2.433 178.241 175.800 0.014 0.000 1.112 193 F CA 2.555 60.569 58.000 0.024 0.000 1.212 193 F CB -0.637 38.376 39.000 0.022 0.000 0.975 193 F HN 0.374 nan 8.300 nan 0.000 0.476 194 E N 0.121 120.470 120.200 0.249 0.000 2.058 194 E HA -0.276 4.168 4.350 0.158 0.000 0.194 194 E C 1.842 178.436 176.600 -0.011 0.000 0.997 194 E CA 1.912 58.381 56.400 0.116 0.000 0.801 194 E CB -0.395 29.378 29.700 0.122 0.000 0.746 194 E HN 0.441 nan 8.360 nan 0.000 0.450 195 D N -0.101 120.300 120.400 0.003 0.000 2.123 195 D HA -0.125 4.609 4.640 0.158 0.000 0.196 195 D C 1.986 178.251 176.300 -0.059 0.000 0.992 195 D CA 1.753 55.742 54.000 -0.020 0.000 0.833 195 D CB -0.575 40.223 40.800 -0.003 0.000 0.954 195 D HN 0.227 nan 8.370 nan 0.000 0.455 196 T N 1.037 115.539 114.554 -0.087 0.000 2.708 196 T HA -0.110 4.335 4.350 0.158 0.000 0.266 196 T C 1.983 176.575 174.700 -0.180 0.000 1.037 196 T CA 0.916 62.947 62.100 -0.114 0.000 1.146 196 T CB -0.045 68.751 68.868 -0.120 0.000 0.865 196 T HN 0.075 nan 8.240 nan 0.000 0.435 197 M N 1.064 120.484 119.600 -0.299 0.000 2.117 197 M HA -0.008 4.567 4.480 0.158 0.000 0.262 197 M C 2.278 178.482 176.300 -0.160 0.000 1.065 197 M CA 1.446 56.570 55.300 -0.293 0.000 1.114 197 M CB -0.962 31.411 32.600 -0.379 0.000 1.361 197 M HN 0.201 nan 8.290 nan 0.000 0.408 198 K N 0.026 120.356 120.400 -0.117 0.000 2.057 198 K HA -0.106 4.308 4.320 0.158 0.000 0.207 198 K C 2.016 178.572 176.600 -0.074 0.000 1.049 198 K CA 1.552 57.796 56.287 -0.073 0.000 0.931 198 K CB -0.320 32.153 32.500 -0.046 0.000 0.714 198 K HN 0.383 nan 8.250 nan 0.000 0.440 199 G N -0.147 108.607 108.800 -0.077 0.000 2.432 199 G HA2 -0.176 3.878 3.960 0.158 0.000 0.219 199 G HA3 -0.176 3.878 3.960 0.158 0.000 0.219 199 G C 1.315 176.162 174.900 -0.088 0.000 1.135 199 G CA 0.791 45.848 45.100 -0.071 0.000 0.767 199 G HN 0.462 nan 8.290 nan 0.000 0.550 200 G N -0.880 107.856 108.800 -0.106 0.000 3.088 200 G HA2 0.289 4.344 3.960 0.158 0.000 0.212 200 G HA3 0.289 4.344 3.960 0.158 0.000 0.212 200 G C 0.604 175.406 174.900 -0.164 0.000 1.173 200 G CA 0.354 45.373 45.100 -0.135 0.000 0.779 200 G HN 0.486 nan 8.290 nan 0.000 0.540 201 Q N -0.401 119.324 119.800 -0.124 0.000 2.494 201 Q HA -0.200 4.235 4.340 0.158 0.000 0.272 201 Q C 0.378 176.322 176.000 -0.094 0.000 1.145 201 Q CA 0.393 56.134 55.803 -0.104 0.000 0.943 201 Q CB -1.577 27.091 28.738 -0.118 0.000 1.338 201 Q HN 0.566 nan 8.270 nan 0.000 0.492 202 N N -1.338 117.303 118.700 -0.098 0.000 2.708 202 N HA -0.233 4.601 4.740 0.158 0.000 0.251 202 N C 0.315 175.779 175.510 -0.076 0.000 1.123 202 N CA 1.402 54.403 53.050 -0.081 0.000 0.739 202 N CB -0.592 37.868 38.487 -0.044 0.000 1.113 202 N HN 0.418 nan 8.380 nan 0.000 0.561 203 I N 0.286 120.790 120.570 -0.110 0.000 2.852 203 I HA -0.015 4.250 4.170 0.158 0.000 0.264 203 I C 1.034 177.105 176.117 -0.076 0.000 1.179 203 I CA 0.388 61.631 61.300 -0.095 0.000 1.480 203 I CB -0.573 37.303 38.000 -0.206 0.000 1.111 203 I HN 0.162 nan 8.210 nan 0.000 0.441 204 N N 2.772 121.407 118.700 -0.108 0.000 2.395 204 N HA -0.095 4.739 4.740 0.158 0.000 0.246 204 N C 0.083 175.553 175.510 -0.066 0.000 1.246 204 N CA 0.067 53.055 53.050 -0.104 0.000 0.879 204 N CB 0.614 39.009 38.487 -0.153 0.000 1.098 204 N HN 0.087 nan 8.380 nan 0.000 0.444 205 D N 1.876 122.247 120.400 -0.049 0.000 2.358 205 D HA 0.096 4.831 4.640 0.158 0.000 0.258 205 D C -1.678 174.634 176.300 0.019 0.000 1.223 205 D CA -2.150 51.845 54.000 -0.009 0.000 0.886 205 D CB 1.077 41.870 40.800 -0.012 0.000 1.120 205 D HN 0.264 nan 8.370 nan 0.000 0.482 206 P HA -0.128 nan 4.420 nan 0.000 0.216 206 P C 0.928 178.376 177.300 0.246 0.000 1.150 206 P CA 1.541 64.758 63.100 0.195 0.000 0.837 206 P CB 0.193 32.021 31.700 0.214 0.000 0.786 207 A N -1.033 121.870 122.820 0.139 0.000 1.930 207 A HA -0.140 4.274 4.320 0.158 0.000 0.217 207 A C 2.008 179.674 177.584 0.136 0.000 1.175 207 A CA 1.318 53.427 52.037 0.121 0.000 0.627 207 A CB -1.486 17.561 19.000 0.079 0.000 0.815 207 A HN 0.057 nan 8.150 nan 0.000 0.443 208 L N -0.349 120.946 121.223 0.120 0.000 2.056 208 L HA -0.092 4.343 4.340 0.158 0.000 0.207 208 L C 2.557 179.538 176.870 0.185 0.000 1.078 208 L CA 1.352 56.291 54.840 0.165 0.000 0.749 208 L CB -0.921 41.150 42.059 0.020 0.000 0.901 208 L HN 0.213 nan 8.230 nan 0.000 0.433 209 V N -0.316 119.667 119.914 0.115 0.000 2.626 209 V HA -0.257 3.957 4.120 0.158 0.000 0.252 209 V C 2.535 178.824 176.094 0.325 0.000 1.067 209 V CA 1.494 63.855 62.300 0.102 0.000 1.081 209 V CB -0.670 31.045 31.823 -0.180 0.000 0.686 209 V HN 0.500 nan 8.190 nan 0.000 0.468 210 K N 0.103 120.742 120.400 0.400 0.000 2.148 210 K HA -0.119 4.295 4.320 0.158 0.000 0.204 210 K C 2.045 178.725 176.600 0.133 0.000 1.050 210 K CA 1.268 57.721 56.287 0.276 0.000 0.942 210 K CB -0.025 32.541 32.500 0.109 0.000 0.724 210 K HN 0.345 nan 8.250 nan 0.000 0.446 211 V N 1.758 121.696 119.914 0.040 0.000 2.270 211 V HA -0.240 3.975 4.120 0.158 0.000 0.245 211 V C 2.341 178.292 176.094 -0.239 0.000 1.043 211 V CA 1.441 63.584 62.300 -0.261 0.000 1.014 211 V CB -0.417 31.136 31.823 -0.449 0.000 0.645 211 V HN 0.340 nan 8.190 nan 0.000 0.447 212 L N 1.064 122.267 121.223 -0.034 0.000 1.978 212 L HA -0.255 4.180 4.340 0.158 0.000 0.218 212 L C 2.718 179.646 176.870 0.097 0.000 1.075 212 L CA 2.915 57.792 54.840 0.062 0.000 0.767 212 L CB -0.744 41.415 42.059 0.166 0.000 0.890 212 L HN 0.544 nan 8.230 nan 0.000 0.434 213 S N -1.672 114.121 115.700 0.155 0.000 2.371 213 S HA -0.156 4.409 4.470 0.158 0.000 0.224 213 S C 2.063 176.750 174.600 0.146 0.000 1.029 213 S CA 1.038 59.338 58.200 0.167 0.000 0.978 213 S CB -1.148 62.195 63.200 0.238 0.000 0.833 213 S HN 0.676 nan 8.310 nan 0.000 0.466 214 S N 1.538 117.332 115.700 0.156 0.000 2.406 214 S HA -0.082 4.482 4.470 0.158 0.000 0.228 214 S C 1.608 176.304 174.600 0.160 0.000 1.020 214 S CA 0.778 59.069 58.200 0.151 0.000 0.965 214 S CB -1.056 62.236 63.200 0.152 0.000 0.798 214 S HN 0.777 nan 8.310 nan 0.000 0.488 215 H N 1.292 120.335 119.070 -0.046 0.000 2.539 215 H HA 0.184 4.835 4.556 0.158 0.000 0.269 215 H C 2.414 177.713 175.328 -0.049 0.000 0.980 215 H CA 0.548 56.548 56.048 -0.080 0.000 1.152 215 H CB 0.198 29.860 29.762 -0.166 0.000 1.407 215 H HN 0.701 nan 8.280 nan 0.000 0.564 216 S N 1.294 117.060 115.700 0.109 0.000 2.356 216 S HA -0.205 4.360 4.470 0.158 0.000 0.223 216 S C 2.041 176.662 174.600 0.034 0.000 1.032 216 S CA 1.118 59.362 58.200 0.073 0.000 1.005 216 S CB -0.094 63.158 63.200 0.086 0.000 0.867 216 S HN 0.325 nan 8.310 nan 0.000 0.449 217 K N 1.455 121.878 120.400 0.038 0.000 2.057 217 K HA -0.189 4.226 4.320 0.158 0.000 0.207 217 K C 1.557 178.161 176.600 0.007 0.000 1.049 217 K CA 1.970 58.267 56.287 0.015 0.000 0.931 217 K CB -0.521 32.001 32.500 0.038 0.000 0.714 217 K HN 0.482 nan 8.250 nan 0.000 0.440 218 D N -0.194 120.204 120.400 -0.003 0.000 2.149 218 D HA -0.137 4.597 4.640 0.158 0.000 0.198 218 D C 1.806 178.131 176.300 0.043 0.000 0.990 218 D CA 1.510 55.501 54.000 -0.014 0.000 0.839 218 D CB -0.017 40.720 40.800 -0.106 0.000 0.948 218 D HN 0.098 nan 8.370 nan 0.000 0.460 219 S N -0.341 115.387 115.700 0.047 0.000 2.383 219 S HA -0.081 4.483 4.470 0.158 0.000 0.227 219 S C 2.184 176.887 174.600 0.172 0.000 1.026 219 S CA 0.282 58.558 58.200 0.127 0.000 0.981 219 S CB -0.112 63.146 63.200 0.097 0.000 0.818 219 S HN 0.095 nan 8.310 nan 0.000 0.472 220 V N 2.506 122.458 119.914 0.062 0.000 2.295 220 V HA -0.177 4.038 4.120 0.158 0.000 0.246 220 V C 2.062 178.198 176.094 0.070 0.000 1.049 220 V CA 1.775 64.084 62.300 0.016 0.000 1.024 220 V CB -0.654 31.082 31.823 -0.145 0.000 0.648 220 V HN 0.381 nan 8.190 nan 0.000 0.447 221 D N -1.321 119.125 120.400 0.078 0.000 2.149 221 D HA -0.229 4.506 4.640 0.158 0.000 0.198 221 D C 1.729 178.123 176.300 0.158 0.000 0.990 221 D CA 1.383 55.438 54.000 0.092 0.000 0.839 221 D CB -0.254 40.589 40.800 0.072 0.000 0.948 221 D HN 0.642 nan 8.370 nan 0.000 0.460 222 W N 0.975 122.268 121.300 -0.013 0.000 2.381 222 W HA -0.099 4.654 4.660 0.155 0.000 0.301 222 W C 2.110 178.628 176.519 -0.001 0.000 1.205 222 W CA 0.953 58.294 57.345 -0.007 0.000 1.285 222 W CB -0.215 29.243 29.460 -0.003 0.000 1.133 222 W HN -0.171 nan 8.180 nan 0.000 0.521 223 M N -0.209 119.461 119.600 0.116 0.000 2.086 223 M HA -0.165 4.410 4.480 0.158 0.000 0.261 223 M C 1.882 178.139 176.300 -0.073 0.000 1.067 223 M CA 2.167 57.432 55.300 -0.057 0.000 1.116 223 M CB -1.903 30.729 32.600 0.054 0.000 1.348 223 M HN -0.093 nan 8.290 nan 0.000 0.407 224 T N 1.170 115.728 114.554 0.006 0.000 2.746 224 T HA -0.075 4.369 4.350 0.158 0.000 0.267 224 T C 1.862 176.546 174.700 -0.026 0.000 1.039 224 T CA 1.640 63.747 62.100 0.010 0.000 1.142 224 T CB -0.368 68.521 68.868 0.036 0.000 0.866 224 T HN 0.491 nan 8.240 nan 0.000 0.444 225 A N 1.172 123.969 122.820 -0.038 0.000 1.972 225 A HA 0.057 4.471 4.320 0.158 0.000 0.219 225 A C 2.210 179.722 177.584 -0.119 0.000 1.169 225 A CA 1.137 53.140 52.037 -0.056 0.000 0.635 225 A CB -0.621 18.361 19.000 -0.030 0.000 0.810 225 A HN 0.454 nan 8.150 nan 0.000 0.446 226 M N -1.578 117.896 119.600 -0.209 0.000 2.619 226 M HA 0.089 4.664 4.480 0.158 0.000 0.251 226 M C 1.349 177.546 176.300 -0.171 0.000 1.106 226 M CA 0.995 56.145 55.300 -0.250 0.000 1.086 226 M CB 0.180 32.527 32.600 -0.422 0.000 1.465 226 M HN 0.663 nan 8.290 nan 0.000 0.506 227 G N 0.002 108.736 108.800 -0.111 0.000 2.205 227 G HA2 -0.094 3.961 3.960 0.158 0.000 0.180 227 G HA3 -0.094 3.961 3.960 0.158 0.000 0.180 227 G C 0.081 174.965 174.900 -0.027 0.000 1.004 227 G CA -0.154 44.906 45.100 -0.067 0.000 0.670 227 G HN 0.612 nan 8.290 nan 0.000 0.496 228 A N 0.223 123.032 122.820 -0.019 0.000 2.371 228 A HA 0.563 4.977 4.320 0.158 0.000 0.257 228 A C -0.002 177.724 177.584 0.237 0.000 1.089 228 A CA 0.486 52.602 52.037 0.132 0.000 0.794 228 A CB 0.637 19.693 19.000 0.093 0.000 1.029 228 A HN 0.381 nan 8.150 nan 0.000 0.488 229 D N 2.020 122.669 120.400 0.416 0.000 2.443 229 D HA 0.416 5.150 4.640 0.158 0.000 0.221 229 D C -0.401 175.934 176.300 0.059 0.000 1.097 229 D CA -0.031 54.031 54.000 0.103 0.000 0.865 229 D CB 0.308 41.068 40.800 -0.067 0.000 1.034 229 D HN 0.343 nan 8.370 nan 0.000 0.511 230 L N 3.563 124.847 121.223 0.101 0.000 3.209 230 L HA 0.146 4.580 4.340 0.158 0.000 0.279 230 L C 1.713 178.682 176.870 0.164 0.000 1.301 230 L CA -0.108 54.818 54.840 0.143 0.000 1.004 230 L CB 0.560 42.721 42.059 0.170 0.000 1.402 230 L HN 0.392 nan 8.230 nan 0.000 0.577 231 T N -5.369 109.231 114.554 0.077 0.000 3.081 231 T HA -0.028 4.417 4.350 0.158 0.000 0.255 231 T C 0.548 175.254 174.700 0.010 0.000 1.113 231 T CA -0.031 62.102 62.100 0.056 0.000 1.082 231 T CB -0.019 68.866 68.868 0.028 0.000 0.939 231 T HN 0.151 nan 8.240 nan 0.000 0.506 232 D N 1.457 121.852 120.400 -0.008 0.000 2.295 232 D HA 0.379 5.113 4.640 0.158 0.000 0.248 232 D C -0.843 175.407 176.300 -0.084 0.000 1.154 232 D CA -0.391 53.586 54.000 -0.039 0.000 0.857 232 D CB 1.164 41.942 40.800 -0.036 0.000 1.117 232 D HN 0.062 nan 8.370 nan 0.000 0.468 233 V N 3.887 123.725 119.914 -0.126 0.000 2.334 233 V HA 0.740 4.954 4.120 0.158 0.000 0.281 233 V C 0.957 176.984 176.094 -0.112 0.000 1.016 233 V CA -0.720 61.450 62.300 -0.216 0.000 0.832 233 V CB 1.212 32.837 31.823 -0.330 0.000 0.999 233 V HN 0.619 nan 8.190 nan 0.000 0.439 234 G N 3.300 112.050 108.800 -0.083 0.000 2.537 234 G HA2 0.679 4.733 3.960 0.158 0.000 0.323 234 G HA3 0.679 4.733 3.960 0.158 0.000 0.323 234 G C -0.869 174.015 174.900 -0.027 0.000 1.207 234 G CA -0.909 44.165 45.100 -0.043 0.000 0.976 234 G HN 0.573 nan 8.290 nan 0.000 0.487 235 M N 0.794 120.384 119.600 -0.017 0.000 2.274 235 M HA 0.660 5.235 4.480 0.158 0.000 0.344 235 M C -0.327 175.967 176.300 -0.009 0.000 1.161 235 M CA -0.303 54.991 55.300 -0.009 0.000 1.126 235 M CB 0.984 33.580 32.600 -0.006 0.000 1.522 235 M HN 0.356 nan 8.290 nan 0.000 0.461 236 M N 1.859 121.453 119.600 -0.009 0.000 2.745 236 M HA 0.552 5.127 4.480 0.158 0.000 0.290 236 M C 0.141 176.423 176.300 -0.029 0.000 1.262 236 M CA -0.727 54.562 55.300 -0.019 0.000 0.795 236 M CB 1.072 33.664 32.600 -0.013 0.000 1.758 236 M HN 0.811 nan 8.290 nan 0.000 0.461 237 G N -0.563 108.207 108.800 -0.050 0.000 2.491 237 G HA2 0.418 4.473 3.960 0.158 0.000 0.242 237 G HA3 0.418 4.473 3.960 0.158 0.000 0.242 237 G C 0.765 175.637 174.900 -0.045 0.000 1.266 237 G CA 0.364 45.431 45.100 -0.055 0.000 0.844 237 G HN 1.157 nan 8.290 nan 0.000 0.571 238 G N -0.577 108.201 108.800 -0.036 0.000 2.198 238 G HA2 0.196 4.250 3.960 0.158 0.000 0.260 238 G HA3 0.196 4.250 3.960 0.158 0.000 0.260 238 G C 0.414 175.301 174.900 -0.021 0.000 1.025 238 G CA 0.614 45.696 45.100 -0.031 0.000 0.769 238 G HN 1.903 nan 8.290 nan 0.000 0.507 239 A N -0.656 122.155 122.820 -0.014 0.000 2.342 239 A HA 0.861 5.275 4.320 0.158 0.000 0.323 239 A C 1.141 178.722 177.584 -0.004 0.000 1.125 239 A CA 0.757 52.791 52.037 -0.005 0.000 0.785 239 A CB 1.321 20.322 19.000 0.003 0.000 1.221 239 A HN 0.698 nan 8.150 nan 0.000 0.463 240 S N -0.141 115.557 115.700 -0.004 0.000 2.428 240 S HA 0.128 4.692 4.470 0.158 0.000 0.230 240 S C 0.840 175.433 174.600 -0.012 0.000 1.014 240 S CA 1.276 59.470 58.200 -0.009 0.000 0.957 240 S CB -0.546 62.645 63.200 -0.014 0.000 0.784 240 S HN 1.462 nan 8.310 nan 0.000 0.499 241 V N -1.315 118.594 119.914 -0.008 0.000 3.206 241 V HA 0.585 4.799 4.120 0.158 0.000 0.305 241 V C -1.582 174.513 176.094 0.002 0.000 1.257 241 V CA -1.663 60.631 62.300 -0.009 0.000 1.057 241 V CB 1.191 33.001 31.823 -0.022 0.000 1.075 241 V HN -0.141 nan 8.190 nan 0.000 0.443 242 N N 2.168 120.868 118.700 0.000 0.000 2.468 242 N HA 0.442 5.276 4.740 0.158 0.000 0.265 242 N C 0.600 176.109 175.510 -0.002 0.000 1.199 242 N CA 0.349 53.394 53.050 -0.007 0.000 0.928 242 N CB 0.409 38.883 38.487 -0.022 0.000 1.059 242 N HN 0.878 nan 8.380 nan 0.000 0.467 243 R N 0.303 120.809 120.500 0.010 0.000 2.504 243 R HA 0.388 4.822 4.340 0.158 0.000 0.396 243 R C -0.716 175.657 176.300 0.122 0.000 0.896 243 R CA -0.462 55.680 56.100 0.069 0.000 1.152 243 R CB 0.009 30.389 30.300 0.134 0.000 1.681 243 R HN 0.301 nan 8.270 nan 0.000 0.537 244 A N 2.164 125.006 122.820 0.037 0.000 2.316 244 A HA 0.373 4.787 4.320 0.158 0.000 0.311 244 A C -0.757 176.857 177.584 0.051 0.000 1.339 244 A CA -0.530 51.567 52.037 0.101 0.000 0.960 244 A CB -0.104 18.931 19.000 0.058 0.000 1.152 244 A HN 0.385 nan 8.150 nan 0.000 0.547 245 H N 2.850 121.955 119.070 0.059 0.000 2.511 245 H HA 0.590 5.240 4.556 0.156 0.000 0.346 245 H C 0.328 175.685 175.328 0.048 0.000 1.128 245 H CA -0.085 55.996 56.048 0.055 0.000 1.342 245 H CB 1.131 30.934 29.762 0.069 0.000 1.470 245 H HN 0.852 nan 8.280 nan 0.000 0.546 246 R N 1.239 121.810 120.500 0.119 0.000 2.728 246 R HA 0.295 4.729 4.340 0.158 0.000 0.274 246 R C -3.740 172.554 176.300 -0.010 0.000 1.032 246 R CA -2.018 54.116 56.100 0.057 0.000 0.866 246 R CB 0.466 30.785 30.300 0.032 0.000 1.263 246 R HN 0.270 nan 8.270 nan 0.000 0.475 247 P HA 0.061 nan 4.420 nan 0.000 0.270 247 P C -0.354 176.883 177.300 -0.105 0.000 1.223 247 P CA 0.162 63.150 63.100 -0.186 0.000 0.785 247 P CB 0.249 31.716 31.700 -0.388 0.000 0.923 248 T N 1.693 116.190 114.554 -0.096 0.000 2.867 248 T HA 0.218 4.663 4.350 0.158 0.000 0.290 248 T C 1.479 176.145 174.700 -0.057 0.000 1.025 248 T CA 1.726 63.791 62.100 -0.059 0.000 1.146 248 T CB -0.748 68.091 68.868 -0.048 0.000 1.024 248 T HN 0.856 nan 8.240 nan 0.000 0.519 249 G N 2.107 110.880 108.800 -0.043 0.000 2.225 249 G HA2 -0.011 4.043 3.960 0.158 0.000 0.254 249 G HA3 -0.011 4.043 3.960 0.158 0.000 0.254 249 G C 0.896 175.767 174.900 -0.047 0.000 0.988 249 G CA 0.265 45.340 45.100 -0.042 0.000 0.625 249 G HN 2.080 nan 8.290 nan 0.000 0.527 250 G N -0.894 107.876 108.800 -0.050 0.000 2.141 250 G HA2 0.322 4.377 3.960 0.158 0.000 0.195 250 G HA3 0.322 4.377 3.960 0.158 0.000 0.195 250 G C 0.680 175.549 174.900 -0.052 0.000 1.012 250 G CA 0.954 46.026 45.100 -0.047 0.000 0.696 250 G HN 2.238 nan 8.290 nan 0.000 0.508 251 A N -0.098 122.686 122.820 -0.059 0.000 2.327 251 A HA 0.774 5.189 4.320 0.158 0.000 0.255 251 A C 1.298 178.860 177.584 -0.036 0.000 1.099 251 A CA 0.591 52.593 52.037 -0.059 0.000 0.801 251 A CB 0.302 19.259 19.000 -0.071 0.000 1.062 251 A HN 1.853 nan 8.150 nan 0.000 0.496 252 G N -0.754 108.034 108.800 -0.021 0.000 2.365 252 G HA2 0.347 4.402 3.960 0.158 0.000 0.249 252 G HA3 0.347 4.402 3.960 0.158 0.000 0.249 252 G C 0.802 175.733 174.900 0.051 0.000 1.288 252 G CA 0.264 45.373 45.100 0.015 0.000 0.887 252 G HN 1.100 nan 8.290 nan 0.000 0.524 253 V N 3.464 123.421 119.914 0.071 0.000 2.427 253 V HA -0.040 4.175 4.120 0.158 0.000 0.248 253 V C 2.539 178.720 176.094 0.145 0.000 1.051 253 V CA 2.932 65.300 62.300 0.113 0.000 1.048 253 V CB -0.698 31.192 31.823 0.113 0.000 0.666 253 V HN 0.788 nan 8.190 nan 0.000 0.456 254 G N -0.588 108.283 108.800 0.117 0.000 2.464 254 G HA2 -0.207 3.848 3.960 0.158 0.000 0.214 254 G HA3 -0.207 3.848 3.960 0.158 0.000 0.214 254 G C 1.802 176.765 174.900 0.106 0.000 1.218 254 G CA 0.977 46.143 45.100 0.110 0.000 0.794 254 G HN 0.708 nan 8.290 nan 0.000 0.542 255 A N -0.150 122.742 122.820 0.119 0.000 1.940 255 A HA -0.154 4.260 4.320 0.158 0.000 0.219 255 A C 2.121 179.770 177.584 0.108 0.000 1.176 255 A CA 2.018 54.126 52.037 0.118 0.000 0.631 255 A CB -0.876 18.221 19.000 0.162 0.000 0.814 255 A HN 0.609 nan 8.150 nan 0.000 0.446 256 H N -0.462 118.629 119.070 0.034 0.000 2.293 256 H HA -0.097 4.553 4.556 0.156 0.000 0.300 256 H C 2.100 177.429 175.328 0.002 0.000 1.082 256 H CA 2.062 58.121 56.048 0.018 0.000 1.308 256 H CB -0.053 29.723 29.762 0.022 0.000 1.375 256 H HN 0.227 nan 8.280 nan 0.000 0.495 257 V N 0.768 120.684 119.914 0.004 0.000 2.332 257 V HA -0.238 3.977 4.120 0.158 0.000 0.248 257 V C 2.906 178.927 176.094 -0.121 0.000 1.055 257 V CA 1.512 63.767 62.300 -0.075 0.000 1.038 257 V CB -0.474 31.385 31.823 0.059 0.000 0.651 257 V HN 0.275 nan 8.190 nan 0.000 0.450 258 V N -0.405 119.469 119.914 -0.067 0.000 2.407 258 V HA -0.293 3.922 4.120 0.158 0.000 0.248 258 V C 2.414 178.379 176.094 -0.216 0.000 1.055 258 V CA 2.173 64.399 62.300 -0.123 0.000 1.049 258 V CB -0.622 31.182 31.823 -0.032 0.000 0.662 258 V HN 0.595 nan 8.190 nan 0.000 0.455 259 Q N 0.160 119.869 119.800 -0.151 0.000 2.084 259 Q HA -0.154 4.281 4.340 0.158 0.000 0.202 259 Q C 2.066 177.971 176.000 -0.159 0.000 0.978 259 Q CA 2.140 57.872 55.803 -0.118 0.000 0.844 259 Q CB -0.495 28.198 28.738 -0.075 0.000 0.898 259 Q HN 0.432 nan 8.270 nan 0.000 0.426 260 V N 0.436 120.188 119.914 -0.270 0.000 2.287 260 V HA -0.280 3.935 4.120 0.158 0.000 0.248 260 V C 2.319 178.249 176.094 -0.275 0.000 1.053 260 V CA 1.898 64.028 62.300 -0.282 0.000 1.027 260 V CB -0.607 31.003 31.823 -0.354 0.000 0.646 260 V HN 0.392 nan 8.190 nan 0.000 0.447 261 L N -1.303 119.729 121.223 -0.318 0.000 2.017 261 L HA -0.229 4.206 4.340 0.158 0.000 0.208 261 L C 2.497 179.033 176.870 -0.558 0.000 1.073 261 L CA 2.185 56.791 54.840 -0.390 0.000 0.745 261 L CB -0.761 41.067 42.059 -0.384 0.000 0.894 261 L HN 0.441 nan 8.230 nan 0.000 0.432 262 Y N 1.125 120.909 120.300 -0.861 0.000 2.145 262 Y HA -0.300 4.345 4.550 0.158 0.000 0.286 262 Y C 2.303 178.040 175.900 -0.271 0.000 1.145 262 Y CA 1.808 59.489 58.100 -0.698 0.000 1.148 262 Y CB -0.314 37.849 38.460 -0.495 0.000 0.981 262 Y HN 0.216 nan 8.280 nan 0.000 0.507 263 D N 0.002 120.253 120.400 -0.250 0.000 2.123 263 D HA -0.214 4.520 4.640 0.158 0.000 0.196 263 D C 1.794 177.939 176.300 -0.258 0.000 0.992 263 D CA 1.421 55.271 54.000 -0.249 0.000 0.833 263 D CB -0.442 40.290 40.800 -0.114 0.000 0.954 263 D HN 0.510 nan 8.370 nan 0.000 0.455 264 N N 0.442 119.000 118.700 -0.236 0.000 2.188 264 N HA -0.087 4.747 4.740 0.158 0.000 0.184 264 N C 1.773 177.196 175.510 -0.144 0.000 1.018 264 N CA 0.980 53.916 53.050 -0.189 0.000 0.858 264 N CB 0.065 38.421 38.487 -0.217 0.000 0.989 264 N HN 0.090 nan 8.380 nan 0.000 0.426 265 A N 0.947 123.685 122.820 -0.136 0.000 1.898 265 A HA -0.059 4.356 4.320 0.158 0.000 0.216 265 A C 2.531 180.053 177.584 -0.103 0.000 1.181 265 A CA 1.008 53.027 52.037 -0.030 0.000 0.620 265 A CB -0.716 18.385 19.000 0.169 0.000 0.819 265 A HN 0.079 nan 8.150 nan 0.000 0.442 266 V N 0.428 120.192 119.914 -0.250 0.000 2.295 266 V HA -0.290 3.924 4.120 0.158 0.000 0.246 266 V C 2.567 178.577 176.094 -0.140 0.000 1.049 266 V CA 2.422 64.571 62.300 -0.251 0.000 1.024 266 V CB -0.627 30.938 31.823 -0.431 0.000 0.648 266 V HN 0.711 nan 8.190 nan 0.000 0.447 267 K N 0.247 120.565 120.400 -0.137 0.000 2.103 267 K HA -0.189 4.226 4.320 0.158 0.000 0.207 267 K C 2.009 178.574 176.600 -0.058 0.000 1.048 267 K CA 1.581 57.815 56.287 -0.088 0.000 0.930 267 K CB -0.077 32.368 32.500 -0.091 0.000 0.716 267 K HN 0.399 nan 8.250 nan 0.000 0.444 268 R N 0.265 120.734 120.500 -0.051 0.000 2.334 268 R HA 0.116 4.550 4.340 0.158 0.000 0.220 268 R C -0.328 175.965 176.300 -0.012 0.000 0.917 268 R CA 0.393 56.480 56.100 -0.022 0.000 1.073 268 R CB -0.130 30.166 30.300 -0.006 0.000 1.056 268 R HN 0.349 nan 8.270 nan 0.000 0.506 269 N N 0.603 119.289 118.700 -0.023 0.000 2.740 269 N HA -0.179 4.656 4.740 0.158 0.000 0.248 269 N C -0.870 174.645 175.510 0.008 0.000 1.062 269 N CA 0.351 53.395 53.050 -0.009 0.000 0.704 269 N CB -1.161 37.325 38.487 -0.002 0.000 0.968 269 N HN 0.278 nan 8.380 nan 0.000 0.547 270 I N 0.423 121.001 120.570 0.013 0.000 2.556 270 I HA -0.013 4.251 4.170 0.158 0.000 0.284 270 I C 0.810 176.953 176.117 0.044 0.000 1.114 270 I CA -0.062 61.261 61.300 0.037 0.000 1.418 270 I CB 0.387 38.423 38.000 0.061 0.000 1.394 270 I HN 0.151 nan 8.210 nan 0.000 0.552 271 D N 7.641 128.068 120.400 0.045 0.000 2.348 271 D HA 0.111 4.846 4.640 0.158 0.000 0.259 271 D C -0.919 175.415 176.300 0.058 0.000 1.296 271 D CA -0.151 53.881 54.000 0.053 0.000 0.931 271 D CB 0.432 41.264 40.800 0.053 0.000 1.067 271 D HN 0.178 nan 8.370 nan 0.000 0.503 272 L N 4.787 126.052 121.223 0.069 0.000 2.305 272 L HA 0.474 4.909 4.340 0.158 0.000 0.284 272 L C -0.796 176.125 176.870 0.085 0.000 1.013 272 L CA -0.471 54.411 54.840 0.070 0.000 0.819 272 L CB 1.151 43.282 42.059 0.119 0.000 1.227 272 L HN 0.205 nan 8.230 nan 0.000 0.417 273 R N 6.164 126.707 120.500 0.070 0.000 2.337 273 R HA 0.553 4.988 4.340 0.158 0.000 0.319 273 R C -0.786 175.560 176.300 0.076 0.000 0.954 273 R CA -0.919 55.235 56.100 0.089 0.000 0.840 273 R CB 1.500 31.866 30.300 0.110 0.000 1.164 273 R HN 0.510 nan 8.270 nan 0.000 0.472 274 M N 1.618 121.273 119.600 0.093 0.000 2.227 274 M HA 0.154 4.729 4.480 0.158 0.000 0.316 274 M C 0.715 177.072 176.300 0.094 0.000 1.144 274 M CA -0.356 54.996 55.300 0.086 0.000 1.121 274 M CB 0.117 32.776 32.600 0.100 0.000 1.440 274 M HN 0.576 nan 8.290 nan 0.000 0.473 275 N N 0.060 118.803 118.700 0.071 0.000 2.727 275 N HA -0.144 4.691 4.740 0.158 0.000 0.249 275 N C -0.960 174.542 175.510 -0.013 0.000 1.048 275 N CA 0.724 53.792 53.050 0.029 0.000 0.714 275 N CB -1.423 37.103 38.487 0.065 0.000 0.959 275 N HN 0.656 nan 8.380 nan 0.000 0.544 276 T N 0.634 115.185 114.554 -0.006 0.000 2.930 276 T HA 0.283 4.727 4.350 0.158 0.000 0.313 276 T C 0.291 174.957 174.700 -0.056 0.000 1.019 276 T CA -0.584 61.496 62.100 -0.033 0.000 1.004 276 T CB 1.896 70.776 68.868 0.021 0.000 0.987 276 T HN 0.177 nan 8.240 nan 0.000 0.456 277 R N 2.000 122.444 120.500 -0.093 0.000 2.312 277 R HA 0.605 5.040 4.340 0.158 0.000 0.311 277 R C 0.529 176.783 176.300 -0.075 0.000 1.004 277 R CA -0.447 55.609 56.100 -0.073 0.000 0.902 277 R CB 0.725 30.979 30.300 -0.077 0.000 1.073 277 R HN 0.723 nan 8.270 nan 0.000 0.457 278 G N 4.451 113.226 108.800 -0.042 0.000 2.364 278 G HA2 0.214 4.268 3.960 0.158 0.000 0.267 278 G HA3 0.214 4.268 3.960 0.158 0.000 0.267 278 G C 0.558 175.452 174.900 -0.011 0.000 1.233 278 G CA -0.502 44.581 45.100 -0.028 0.000 0.885 278 G HN 0.561 nan 8.290 nan 0.000 0.490 279 I N 0.803 121.376 120.570 0.006 0.000 3.194 279 I HA 0.242 4.507 4.170 0.158 0.000 0.271 279 I C 0.866 176.994 176.117 0.019 0.000 1.150 279 I CA 0.832 62.150 61.300 0.031 0.000 1.440 279 I CB -0.156 37.904 38.000 0.100 0.000 1.276 279 I HN 0.481 nan 8.210 nan 0.000 0.457 280 E N 1.160 121.370 120.200 0.017 0.000 2.291 280 E HA 0.357 4.802 4.350 0.158 0.000 0.276 280 E C -1.396 175.204 176.600 0.001 0.000 0.896 280 E CA -0.268 56.131 56.400 -0.001 0.000 0.774 280 E CB 2.993 32.682 29.700 -0.017 0.000 1.227 280 E HN -0.193 nan 8.360 nan 0.000 0.413 281 V N 4.567 124.479 119.914 -0.003 0.000 2.572 281 V HA 0.107 4.322 4.120 0.158 0.000 0.291 281 V C -0.037 176.049 176.094 -0.014 0.000 1.039 281 V CA -0.185 62.118 62.300 0.005 0.000 1.055 281 V CB 0.661 32.485 31.823 0.001 0.000 0.969 281 V HN 0.547 nan 8.190 nan 0.000 0.482 282 L N 6.542 127.762 121.223 -0.006 0.000 2.295 282 L HA 0.552 4.987 4.340 0.158 0.000 0.285 282 L C 0.188 177.042 176.870 -0.027 0.000 1.035 282 L CA -0.166 54.642 54.840 -0.053 0.000 0.806 282 L CB 1.372 43.368 42.059 -0.106 0.000 1.214 282 L HN 0.604 nan 8.230 nan 0.000 0.426 283 K N 1.397 121.769 120.400 -0.047 0.000 2.328 283 K HA 0.458 4.872 4.320 0.158 0.000 0.246 283 K C -0.780 175.803 176.600 -0.029 0.000 0.955 283 K CA -0.947 55.328 56.287 -0.020 0.000 0.817 283 K CB 2.132 34.620 32.500 -0.020 0.000 1.208 283 K HN 0.604 nan 8.250 nan 0.000 0.432 284 D N -0.331 120.068 120.400 -0.001 0.000 2.425 284 D HA -0.057 4.677 4.640 0.158 0.000 0.274 284 D C 0.499 176.794 176.300 -0.009 0.000 1.242 284 D CA -0.217 53.781 54.000 -0.004 0.000 1.060 284 D CB 0.050 40.864 40.800 0.024 0.000 1.112 284 D HN 0.624 nan 8.370 nan 0.000 0.561 285 D N -1.943 118.453 120.400 -0.006 0.000 2.348 285 D HA -0.092 4.643 4.640 0.158 0.000 0.216 285 D C 0.971 177.270 176.300 -0.001 0.000 0.970 285 D CA 0.631 54.627 54.000 -0.007 0.000 0.889 285 D CB -0.055 40.742 40.800 -0.005 0.000 0.912 285 D HN 0.168 nan 8.370 nan 0.000 0.524 286 K N -0.165 120.239 120.400 0.008 0.000 2.373 286 K HA 0.230 4.644 4.320 0.158 0.000 0.202 286 K C 1.087 177.694 176.600 0.012 0.000 1.025 286 K CA 0.409 56.703 56.287 0.012 0.000 1.115 286 K CB 0.961 33.473 32.500 0.021 0.000 0.858 286 K HN 0.292 nan 8.250 nan 0.000 0.525 287 G N 2.861 111.665 108.800 0.006 0.000 2.160 287 G HA2 -0.285 3.769 3.960 0.158 0.000 0.251 287 G HA3 -0.285 3.769 3.960 0.158 0.000 0.251 287 G C 0.274 175.181 174.900 0.013 0.000 1.008 287 G CA 0.991 46.092 45.100 0.001 0.000 0.724 287 G HN 0.426 nan 8.290 nan 0.000 0.514 288 T N -2.623 111.953 114.554 0.036 0.000 2.929 288 T HA 0.708 5.153 4.350 0.158 0.000 0.284 288 T C 0.778 175.519 174.700 0.068 0.000 1.014 288 T CA -0.031 62.110 62.100 0.068 0.000 1.051 288 T CB 2.151 71.097 68.868 0.130 0.000 1.028 288 T HN 1.738 nan 8.240 nan 0.000 0.485 289 V N 2.527 122.487 119.914 0.076 0.000 2.763 289 V HA 0.372 4.586 4.120 0.158 0.000 0.306 289 V C 0.734 176.901 176.094 0.121 0.000 1.059 289 V CA 0.390 62.736 62.300 0.078 0.000 1.138 289 V CB 0.300 32.159 31.823 0.061 0.000 0.940 289 V HN 1.175 nan 8.190 nan 0.000 0.489 290 K N 3.808 124.273 120.400 0.108 0.000 2.477 290 K HA 0.710 5.125 4.320 0.158 0.000 0.208 290 K C 0.409 177.148 176.600 0.231 0.000 1.117 290 K CA 0.171 56.550 56.287 0.153 0.000 1.039 290 K CB 0.817 33.385 32.500 0.114 0.000 0.937 290 K HN 1.414 nan 8.250 nan 0.000 0.570 291 G N 1.060 109.978 108.800 0.196 0.000 2.350 291 G HA2 0.230 4.285 3.960 0.158 0.000 0.276 291 G HA3 0.230 4.285 3.960 0.158 0.000 0.276 291 G C -2.177 172.837 174.900 0.191 0.000 1.313 291 G CA -0.625 44.635 45.100 0.268 0.000 0.903 291 G HN 0.142 nan 8.290 nan 0.000 0.490 292 I N -0.504 120.208 120.570 0.237 0.000 2.680 292 I HA 0.560 4.824 4.170 0.158 0.000 0.291 292 I C -1.302 174.917 176.117 0.169 0.000 1.244 292 I CA -0.973 60.413 61.300 0.144 0.000 1.042 292 I CB 1.697 39.754 38.000 0.094 0.000 1.277 292 I HN 0.520 nan 8.210 nan 0.000 0.423 293 L N 7.566 128.852 121.223 0.105 0.000 2.349 293 L HA 0.512 4.946 4.340 0.158 0.000 0.275 293 L C -0.011 176.870 176.870 0.018 0.000 1.115 293 L CA 0.074 54.977 54.840 0.105 0.000 0.820 293 L CB 1.351 43.460 42.059 0.084 0.000 1.135 293 L HN 0.421 nan 8.230 nan 0.000 0.445 294 V N 0.404 120.251 119.914 -0.111 0.000 3.126 294 V HA 0.672 4.887 4.120 0.158 0.000 0.314 294 V C -0.703 175.231 176.094 -0.266 0.000 1.138 294 V CA -1.031 61.128 62.300 -0.234 0.000 1.034 294 V CB 2.047 33.619 31.823 -0.417 0.000 1.075 294 V HN 0.696 nan 8.190 nan 0.000 0.442 295 K N 1.295 121.508 120.400 -0.311 0.000 2.572 295 K HA 0.599 5.013 4.320 0.158 0.000 0.244 295 K C -0.073 176.336 176.600 -0.318 0.000 0.965 295 K CA -0.216 55.775 56.287 -0.494 0.000 0.943 295 K CB 1.094 33.218 32.500 -0.625 0.000 1.154 295 K HN 1.253 nan 8.250 nan 0.000 0.447 296 G N 3.311 111.976 108.800 -0.224 0.000 2.370 296 G HA2 0.087 4.142 3.960 0.158 0.000 0.272 296 G HA3 0.087 4.142 3.960 0.158 0.000 0.272 296 G C 0.763 175.566 174.900 -0.161 0.000 1.208 296 G CA -0.538 44.519 45.100 -0.072 0.000 0.856 296 G HN 0.858 nan 8.290 nan 0.000 0.500 297 M N 2.709 122.165 119.600 -0.239 0.000 2.144 297 M HA -0.137 4.437 4.480 0.158 0.000 0.260 297 M C 1.290 177.257 176.300 -0.555 0.000 1.067 297 M CA 1.821 56.843 55.300 -0.465 0.000 1.095 297 M CB -0.080 32.098 32.600 -0.703 0.000 1.365 297 M HN 0.716 nan 8.290 nan 0.000 0.406 298 Y N -1.578 118.733 120.300 0.018 0.000 2.524 298 Y HA 0.155 4.800 4.550 0.157 0.000 0.270 298 Y C 1.700 177.618 175.900 0.029 0.000 1.094 298 Y CA 0.220 58.339 58.100 0.032 0.000 1.276 298 Y CB 0.381 38.872 38.460 0.052 0.000 1.130 298 Y HN 0.042 nan 8.280 nan 0.000 0.536 299 K N 0.054 120.537 120.400 0.138 0.000 2.358 299 K HA 0.349 4.763 4.320 0.158 0.000 0.200 299 K C 0.366 177.021 176.600 0.092 0.000 1.030 299 K CA 0.451 56.801 56.287 0.106 0.000 1.097 299 K CB 0.844 33.392 32.500 0.080 0.000 0.862 299 K HN 0.295 nan 8.250 nan 0.000 0.534 300 G N -0.058 108.759 108.800 0.029 0.000 2.698 300 G HA2 -0.285 3.769 3.960 0.158 0.000 0.225 300 G HA3 -0.285 3.769 3.960 0.158 0.000 0.225 300 G C -0.970 173.931 174.900 0.002 0.000 1.345 300 G CA -0.829 44.268 45.100 -0.005 0.000 0.871 300 G HN 0.081 nan 8.290 nan 0.000 0.540 301 Y N 0.366 120.711 120.300 0.075 0.000 2.397 301 Y HA 0.529 5.174 4.550 0.157 0.000 0.335 301 Y C 0.988 176.994 175.900 0.175 0.000 1.213 301 Y CA 1.474 59.604 58.100 0.049 0.000 1.391 301 Y CB 0.832 39.319 38.460 0.045 0.000 1.293 301 Y HN 0.888 nan 8.280 nan 0.000 0.557 302 Y N 0.338 120.781 120.300 0.239 0.000 2.677 302 Y HA 0.512 5.157 4.550 0.158 0.000 0.334 302 Y C -1.825 174.256 175.900 0.300 0.000 1.196 302 Y CA -2.492 55.732 58.100 0.206 0.000 1.059 302 Y CB 0.749 39.222 38.460 0.021 0.000 1.315 302 Y HN 0.626 nan 8.280 nan 0.000 0.455 303 W N 1.386 122.851 121.300 0.275 0.000 2.799 303 W HA 0.858 5.612 4.660 0.157 0.000 0.349 303 W C -2.322 174.367 176.519 0.283 0.000 1.100 303 W CA -1.599 55.842 57.345 0.160 0.000 1.174 303 W CB 1.135 30.657 29.460 0.105 0.000 1.427 303 W HN 0.545 nan 8.180 nan 0.000 0.547 304 V N 2.943 123.055 119.914 0.329 0.000 2.448 304 V HA 0.228 4.442 4.120 0.158 0.000 0.295 304 V C 0.067 176.300 176.094 0.232 0.000 1.025 304 V CA -0.972 61.425 62.300 0.160 0.000 0.859 304 V CB 1.382 33.324 31.823 0.197 0.000 0.988 304 V HN 0.546 nan 8.190 nan 0.000 0.431 305 K N 3.799 124.202 120.400 0.006 0.000 2.276 305 K HA 0.750 5.165 4.320 0.158 0.000 0.283 305 K C -0.397 176.299 176.600 0.161 0.000 1.044 305 K CA 0.043 56.444 56.287 0.189 0.000 0.944 305 K CB 1.029 33.536 32.500 0.012 0.000 1.012 305 K HN 0.926 nan 8.250 nan 0.000 0.472 306 A N 3.437 126.378 122.820 0.202 0.000 2.605 306 A HA 0.240 4.654 4.320 0.158 0.000 0.294 306 A C -0.592 177.101 177.584 0.181 0.000 1.062 306 A CA -0.797 51.336 52.037 0.159 0.000 0.682 306 A CB 1.190 20.279 19.000 0.148 0.000 1.278 306 A HN 0.820 nan 8.150 nan 0.000 0.410 307 D N 0.424 120.933 120.400 0.182 0.000 2.183 307 D HA 0.254 4.988 4.640 0.158 0.000 0.203 307 D C 0.870 177.372 176.300 0.337 0.000 0.969 307 D CA 2.064 56.217 54.000 0.255 0.000 0.842 307 D CB 0.253 41.198 40.800 0.243 0.000 0.957 307 D HN 0.846 nan 8.370 nan 0.000 0.484 308 A N 0.114 123.086 122.820 0.253 0.000 2.475 308 A HA 0.590 5.005 4.320 0.158 0.000 0.301 308 A C -1.041 176.644 177.584 0.168 0.000 1.059 308 A CA -0.525 51.647 52.037 0.225 0.000 0.710 308 A CB 2.212 21.358 19.000 0.242 0.000 1.288 308 A HN -0.094 nan 8.150 nan 0.000 0.408 309 V N 2.820 122.834 119.914 0.166 0.000 2.531 309 V HA 0.441 4.656 4.120 0.158 0.000 0.301 309 V C -0.725 175.462 176.094 0.156 0.000 1.034 309 V CA -0.176 62.199 62.300 0.126 0.000 0.865 309 V CB 1.595 33.472 31.823 0.090 0.000 0.995 309 V HN 0.737 nan 8.190 nan 0.000 0.424 310 I N 5.785 126.427 120.570 0.120 0.000 2.382 310 I HA 0.334 4.598 4.170 0.158 0.000 0.285 310 I C -0.980 175.185 176.117 0.080 0.000 1.007 310 I CA -0.732 60.644 61.300 0.128 0.000 1.142 310 I CB 1.607 39.654 38.000 0.079 0.000 1.289 310 I HN 0.281 nan 8.210 nan 0.000 0.453 311 L N 6.134 127.403 121.223 0.076 0.000 2.281 311 L HA 0.414 4.848 4.340 0.158 0.000 0.285 311 L C 0.685 177.585 176.870 0.049 0.000 1.074 311 L CA 0.041 54.909 54.840 0.047 0.000 0.817 311 L CB 0.909 42.987 42.059 0.031 0.000 1.168 311 L HN 0.720 nan 8.230 nan 0.000 0.434 312 A N 1.652 124.495 122.820 0.038 0.000 3.176 312 A HA 0.331 4.745 4.320 0.158 0.000 0.265 312 A C 0.901 178.504 177.584 0.031 0.000 0.936 312 A CA 0.108 52.172 52.037 0.044 0.000 1.033 312 A CB -0.275 18.756 19.000 0.050 0.000 1.158 312 A HN 0.696 nan 8.150 nan 0.000 0.485 313 T N -2.904 111.666 114.554 0.026 0.000 3.107 313 T HA 0.461 4.905 4.350 0.158 0.000 0.249 313 T C 1.199 175.913 174.700 0.023 0.000 1.096 313 T CA 0.846 62.959 62.100 0.022 0.000 1.012 313 T CB -0.222 68.658 68.868 0.021 0.000 0.977 313 T HN 2.059 nan 8.240 nan 0.000 0.527 314 G N 0.172 108.983 108.800 0.018 0.000 2.693 314 G HA2 0.209 4.264 3.960 0.158 0.000 0.226 314 G HA3 0.209 4.264 3.960 0.158 0.000 0.226 314 G C 0.138 175.024 174.900 -0.022 0.000 1.354 314 G CA -0.544 44.552 45.100 -0.006 0.000 0.873 314 G HN 0.879 nan 8.290 nan 0.000 0.562 315 G N -1.762 106.982 108.800 -0.093 0.000 2.543 315 G HA2 0.754 4.809 3.960 0.158 0.000 0.267 315 G HA3 0.754 4.809 3.960 0.158 0.000 0.267 315 G C 0.295 175.209 174.900 0.023 0.000 1.406 315 G CA 0.328 45.356 45.100 -0.120 0.000 1.048 315 G HN 1.790 nan 8.290 nan 0.000 0.548 316 F N -2.370 117.528 119.950 -0.086 0.000 2.815 316 F HA 0.636 5.266 4.527 0.172 0.000 0.335 316 F C 1.389 177.165 175.800 -0.040 0.000 1.179 316 F CA -0.306 57.665 58.000 -0.049 0.000 1.204 316 F CB 0.220 39.195 39.000 -0.042 0.000 1.050 316 F HN 0.368 nan 8.300 nan 0.000 0.510 317 A N 0.553 123.215 122.820 -0.264 0.000 2.168 317 A HA -0.050 4.364 4.320 0.158 0.000 0.215 317 A C 2.291 179.857 177.584 -0.030 0.000 1.152 317 A CA 0.864 52.783 52.037 -0.197 0.000 0.716 317 A CB -0.320 18.564 19.000 -0.193 0.000 0.794 317 A HN 0.340 nan 8.150 nan 0.000 0.465 318 K N 0.367 120.778 120.400 0.019 0.000 2.305 318 K HA -0.062 4.352 4.320 0.158 0.000 0.199 318 K C 0.140 176.787 176.600 0.079 0.000 1.047 318 K CA 0.196 56.513 56.287 0.050 0.000 0.976 318 K CB -0.162 32.371 32.500 0.056 0.000 0.765 318 K HN 0.412 nan 8.250 nan 0.000 0.474 319 N N 2.361 121.131 118.700 0.116 0.000 2.739 319 N HA -0.036 4.799 4.740 0.158 0.000 0.266 319 N C 0.492 176.078 175.510 0.127 0.000 1.168 319 N CA 0.130 53.255 53.050 0.126 0.000 1.055 319 N CB -0.309 38.272 38.487 0.157 0.000 1.393 319 N HN 0.179 nan 8.380 nan 0.000 0.514 320 N N 1.845 120.599 118.700 0.090 0.000 2.223 320 N HA -0.190 4.644 4.740 0.158 0.000 0.185 320 N C 1.193 176.745 175.510 0.071 0.000 1.016 320 N CA 0.850 53.948 53.050 0.081 0.000 0.863 320 N CB 0.254 38.787 38.487 0.076 0.000 0.983 320 N HN 0.683 nan 8.380 nan 0.000 0.429 321 E N 0.931 121.166 120.200 0.058 0.000 2.051 321 E HA -0.210 4.234 4.350 0.158 0.000 0.192 321 E C 2.215 178.836 176.600 0.034 0.000 0.991 321 E CA 0.822 57.244 56.400 0.037 0.000 0.799 321 E CB -0.061 29.652 29.700 0.022 0.000 0.748 321 E HN 0.242 nan 8.360 nan 0.000 0.449 322 R N 0.041 120.568 120.500 0.044 0.000 2.075 322 R HA -0.102 4.333 4.340 0.158 0.000 0.232 322 R C 2.368 178.731 176.300 0.105 0.000 1.126 322 R CA 1.301 57.408 56.100 0.012 0.000 0.963 322 R CB -0.159 30.096 30.300 -0.076 0.000 0.858 322 R HN 0.121 nan 8.270 nan 0.000 0.435 323 V N 1.039 121.076 119.914 0.205 0.000 2.255 323 V HA -0.285 3.930 4.120 0.158 0.000 0.247 323 V C 2.428 178.569 176.094 0.080 0.000 1.051 323 V CA 2.107 64.523 62.300 0.193 0.000 1.018 323 V CB -0.762 31.127 31.823 0.111 0.000 0.641 323 V HN 0.558 nan 8.190 nan 0.000 0.445 324 A N -0.918 121.931 122.820 0.047 0.000 2.019 324 A HA -0.225 4.190 4.320 0.158 0.000 0.219 324 A C 2.280 179.870 177.584 0.010 0.000 1.164 324 A CA 1.798 53.846 52.037 0.018 0.000 0.644 324 A CB -0.429 18.585 19.000 0.024 0.000 0.805 324 A HN 0.551 nan 8.150 nan 0.000 0.449 325 K N -0.755 119.651 120.400 0.010 0.000 2.097 325 K HA -0.009 4.405 4.320 0.158 0.000 0.206 325 K C 1.627 178.220 176.600 -0.012 0.000 1.049 325 K CA 1.319 57.602 56.287 -0.008 0.000 0.933 325 K CB -0.232 32.254 32.500 -0.024 0.000 0.717 325 K HN 0.474 nan 8.250 nan 0.000 0.442 326 L N -0.252 120.975 121.223 0.006 0.000 2.307 326 L HA 0.021 4.455 4.340 0.158 0.000 0.211 326 L C 0.428 177.289 176.870 -0.015 0.000 1.099 326 L CA 0.393 55.232 54.840 -0.002 0.000 0.816 326 L CB 0.410 42.498 42.059 0.048 0.000 0.952 326 L HN 0.041 nan 8.230 nan 0.000 0.455 327 D N -1.184 119.210 120.400 -0.011 0.000 2.381 327 D HA 0.177 4.911 4.640 0.158 0.000 0.245 327 D C -2.123 174.152 176.300 -0.043 0.000 1.297 327 D CA -1.520 52.459 54.000 -0.035 0.000 0.931 327 D CB 1.490 42.260 40.800 -0.050 0.000 1.334 327 D HN -0.198 nan 8.370 nan 0.000 0.535 328 P HA -0.101 nan 4.420 nan 0.000 0.225 328 P C 1.328 178.614 177.300 -0.024 0.000 1.148 328 P CA 0.790 63.880 63.100 -0.017 0.000 0.779 328 P CB 0.212 31.907 31.700 -0.007 0.000 0.780 329 S N -1.324 114.344 115.700 -0.053 0.000 2.515 329 S HA -0.005 4.560 4.470 0.158 0.000 0.231 329 S C 1.509 175.981 174.600 -0.212 0.000 0.987 329 S CA 0.610 58.771 58.200 -0.065 0.000 0.936 329 S CB -1.183 61.980 63.200 -0.062 0.000 0.766 329 S HN 0.131 nan 8.310 nan 0.000 0.528 330 L N 0.376 121.429 121.223 -0.284 0.000 2.607 330 L HA 0.332 4.767 4.340 0.158 0.000 0.228 330 L C 0.965 177.740 176.870 -0.158 0.000 1.123 330 L CA -0.265 54.230 54.840 -0.576 0.000 0.890 330 L CB -0.086 41.712 42.059 -0.436 0.000 1.103 330 L HN 0.205 nan 8.230 nan 0.000 0.468 331 K N 0.819 121.224 120.400 0.008 0.000 2.489 331 K HA 0.129 4.543 4.320 0.158 0.000 0.278 331 K C 1.236 177.972 176.600 0.227 0.000 1.000 331 K CA 1.070 57.416 56.287 0.100 0.000 1.012 331 K CB 0.354 32.896 32.500 0.071 0.000 0.903 331 K HN 0.199 nan 8.250 nan 0.000 0.485 332 G N 3.071 111.981 108.800 0.184 0.000 2.179 332 G HA2 -0.274 3.781 3.960 0.158 0.000 0.260 332 G HA3 -0.274 3.781 3.960 0.158 0.000 0.260 332 G C -0.139 174.886 174.900 0.208 0.000 0.977 332 G CA 0.030 45.228 45.100 0.164 0.000 0.641 332 G HN 0.482 nan 8.290 nan 0.000 0.533 333 F N 0.708 120.660 119.950 0.004 0.000 2.410 333 F HA 0.613 5.183 4.527 0.071 0.000 0.334 333 F C 1.446 177.245 175.800 -0.002 0.000 1.134 333 F CA -1.107 56.892 58.000 -0.001 0.000 1.227 333 F CB 0.480 39.484 39.000 0.006 0.000 1.194 333 F HN 0.018 nan 8.300 nan 0.000 0.571 334 I N 1.051 121.693 120.570 0.120 0.000 2.720 334 I HA 0.102 4.367 4.170 0.158 0.000 0.287 334 I C 0.421 176.598 176.117 0.100 0.000 1.090 334 I CA 0.068 61.404 61.300 0.061 0.000 1.384 334 I CB 1.076 39.070 38.000 -0.011 0.000 1.420 334 I HN 0.452 nan 8.210 nan 0.000 0.575 335 S N 1.335 117.073 115.700 0.063 0.000 2.593 335 S HA 0.287 4.851 4.470 0.158 0.000 0.297 335 S C 0.823 175.447 174.600 0.040 0.000 1.112 335 S CA -0.482 57.757 58.200 0.066 0.000 1.043 335 S CB 1.273 64.502 63.200 0.048 0.000 1.054 335 S HN 0.750 nan 8.310 nan 0.000 0.516 336 T N 0.629 115.229 114.554 0.076 0.000 3.107 336 T HA 0.217 4.662 4.350 0.158 0.000 0.249 336 T C 0.550 175.284 174.700 0.056 0.000 1.096 336 T CA 0.017 62.156 62.100 0.064 0.000 1.012 336 T CB -0.564 68.407 68.868 0.172 0.000 0.977 336 T HN 0.536 nan 8.240 nan 0.000 0.527 337 N N 1.939 120.663 118.700 0.040 0.000 2.379 337 N HA 0.292 5.126 4.740 0.158 0.000 0.260 337 N C -0.120 175.403 175.510 0.023 0.000 1.254 337 N CA -0.771 52.294 53.050 0.025 0.000 0.958 337 N CB 0.648 39.139 38.487 0.006 0.000 1.208 337 N HN 0.448 nan 8.380 nan 0.000 0.532 338 Q N 0.375 120.200 119.800 0.042 0.000 2.417 338 Q HA 0.184 4.619 4.340 0.158 0.000 0.241 338 Q C -2.126 173.911 176.000 0.061 0.000 1.008 338 Q CA -0.938 54.906 55.803 0.068 0.000 0.901 338 Q CB 0.246 29.047 28.738 0.105 0.000 1.259 338 Q HN 0.311 nan 8.270 nan 0.000 0.489 339 P HA -0.073 nan 4.420 nan 0.000 0.222 339 P C 0.502 177.887 177.300 0.142 0.000 1.147 339 P CA 1.531 64.697 63.100 0.110 0.000 0.790 339 P CB 0.052 31.861 31.700 0.183 0.000 0.780 340 G N -0.443 108.445 108.800 0.146 0.000 3.284 340 G HA2 0.280 4.334 3.960 0.158 0.000 0.236 340 G HA3 0.280 4.334 3.960 0.158 0.000 0.236 340 G C 0.708 175.660 174.900 0.088 0.000 1.158 340 G CA 0.098 45.270 45.100 0.119 0.000 0.774 340 G HN 0.346 nan 8.290 nan 0.000 0.545 341 A N 1.042 123.908 122.820 0.076 0.000 3.091 341 A HA 0.471 4.885 4.320 0.158 0.000 0.264 341 A C 1.272 178.903 177.584 0.079 0.000 1.673 341 A CA -0.010 52.061 52.037 0.056 0.000 1.362 341 A CB -0.381 18.632 19.000 0.021 0.000 1.137 341 A HN 0.782 nan 8.150 nan 0.000 0.617 342 V N -1.869 118.102 119.914 0.096 0.000 3.528 342 V HA 0.549 4.764 4.120 0.158 0.000 0.294 342 V C 1.061 177.231 176.094 0.127 0.000 1.404 342 V CA 0.504 62.873 62.300 0.116 0.000 1.065 342 V CB -0.601 31.267 31.823 0.076 0.000 0.904 342 V HN 1.581 nan 8.190 nan 0.000 0.435 343 G N 1.911 110.791 108.800 0.132 0.000 2.141 343 G HA2 -0.292 3.762 3.960 0.158 0.000 0.242 343 G HA3 -0.292 3.762 3.960 0.158 0.000 0.242 343 G C 0.468 175.371 174.900 0.006 0.000 0.982 343 G CA 0.539 45.690 45.100 0.085 0.000 0.662 343 G HN 0.699 nan 8.290 nan 0.000 0.527 344 D N 0.587 120.997 120.400 0.017 0.000 2.144 344 D HA -0.038 4.697 4.640 0.158 0.000 0.200 344 D C 2.314 178.612 176.300 -0.003 0.000 0.978 344 D CA 1.652 55.651 54.000 -0.001 0.000 0.833 344 D CB -1.185 39.618 40.800 0.005 0.000 0.961 344 D HN 0.693 nan 8.370 nan 0.000 0.470 345 G N 1.240 110.046 108.800 0.009 0.000 2.469 345 G HA2 -0.226 3.828 3.960 0.158 0.000 0.220 345 G HA3 -0.226 3.828 3.960 0.158 0.000 0.220 345 G C 1.925 176.825 174.900 -0.000 0.000 1.136 345 G CA 0.734 45.839 45.100 0.009 0.000 0.759 345 G HN 0.303 nan 8.290 nan 0.000 0.562 346 L N 0.310 121.530 121.223 -0.004 0.000 2.083 346 L HA -0.066 4.368 4.340 0.158 0.000 0.209 346 L C 2.503 179.345 176.870 -0.047 0.000 1.083 346 L CA 1.184 56.008 54.840 -0.026 0.000 0.752 346 L CB -0.322 41.705 42.059 -0.054 0.000 0.899 346 L HN 0.129 nan 8.230 nan 0.000 0.433 347 D N -0.555 119.814 120.400 -0.051 0.000 2.144 347 D HA -0.142 4.592 4.640 0.158 0.000 0.199 347 D C 2.287 178.565 176.300 -0.036 0.000 0.984 347 D CA 0.991 54.960 54.000 -0.052 0.000 0.834 347 D CB -0.138 40.632 40.800 -0.050 0.000 0.955 347 D HN 0.116 nan 8.370 nan 0.000 0.465 348 V N 1.400 121.299 119.914 -0.024 0.000 2.358 348 V HA -0.211 4.004 4.120 0.158 0.000 0.246 348 V C 2.540 178.621 176.094 -0.022 0.000 1.047 348 V CA 1.703 63.992 62.300 -0.018 0.000 1.035 348 V CB -0.793 31.026 31.823 -0.008 0.000 0.658 348 V HN 0.175 nan 8.190 nan 0.000 0.452 349 A N -0.505 122.301 122.820 -0.022 0.000 1.883 349 A HA -0.270 4.145 4.320 0.158 0.000 0.217 349 A C 2.223 179.786 177.584 -0.036 0.000 1.186 349 A CA 2.035 54.056 52.037 -0.027 0.000 0.624 349 A CB -0.545 18.441 19.000 -0.023 0.000 0.822 349 A HN 0.588 nan 8.150 nan 0.000 0.444 350 E N -0.300 119.876 120.200 -0.040 0.000 2.077 350 E HA -0.191 4.254 4.350 0.158 0.000 0.193 350 E C 1.651 178.226 176.600 -0.041 0.000 0.989 350 E CA 1.163 57.536 56.400 -0.044 0.000 0.800 350 E CB -0.195 29.474 29.700 -0.053 0.000 0.746 350 E HN 0.543 nan 8.360 nan 0.000 0.452 351 N N 0.409 119.086 118.700 -0.039 0.000 2.364 351 N HA -0.113 4.721 4.740 0.158 0.000 0.183 351 N C 1.214 176.701 175.510 -0.037 0.000 1.022 351 N CA 0.985 54.013 53.050 -0.037 0.000 0.883 351 N CB -0.107 38.359 38.487 -0.035 0.000 0.965 351 N HN 0.094 nan 8.380 nan 0.000 0.438 352 A N -0.541 122.257 122.820 -0.036 0.000 2.251 352 A HA 0.461 4.876 4.320 0.158 0.000 0.209 352 A C 1.507 179.066 177.584 -0.040 0.000 1.187 352 A CA 0.739 52.754 52.037 -0.036 0.000 0.823 352 A CB -0.232 18.748 19.000 -0.034 0.000 0.846 352 A HN 0.304 nan 8.150 nan 0.000 0.486 353 G N -1.907 106.869 108.800 -0.040 0.000 2.179 353 G HA2 -0.040 4.015 3.960 0.158 0.000 0.220 353 G HA3 -0.040 4.015 3.960 0.158 0.000 0.220 353 G C 0.686 175.559 174.900 -0.044 0.000 0.990 353 G CA 0.053 45.129 45.100 -0.041 0.000 0.646 353 G HN 1.390 nan 8.290 nan 0.000 0.517 354 G N 0.443 109.215 108.800 -0.046 0.000 2.406 354 G HA2 0.692 4.747 3.960 0.158 0.000 0.251 354 G HA3 0.692 4.747 3.960 0.158 0.000 0.251 354 G C 0.390 175.264 174.900 -0.043 0.000 1.271 354 G CA 0.931 46.002 45.100 -0.048 0.000 0.859 354 G HN 1.480 nan 8.290 nan 0.000 0.540 355 A N 2.046 124.842 122.820 -0.040 0.000 2.279 355 A HA 0.775 5.190 4.320 0.158 0.000 0.303 355 A C 0.120 177.684 177.584 -0.032 0.000 1.108 355 A CA -0.601 51.415 52.037 -0.035 0.000 0.830 355 A CB 0.795 19.776 19.000 -0.031 0.000 1.106 355 A HN 0.662 nan 8.150 nan 0.000 0.493 356 L N 0.720 121.924 121.223 -0.031 0.000 2.334 356 L HA 0.675 5.110 4.340 0.158 0.000 0.270 356 L C 0.106 176.969 176.870 -0.012 0.000 1.018 356 L CA -0.764 54.062 54.840 -0.023 0.000 0.811 356 L CB 1.777 43.815 42.059 -0.035 0.000 1.271 356 L HN 0.977 nan 8.230 nan 0.000 0.443 357 K N -0.952 119.452 120.400 0.007 0.000 2.536 357 K HA 0.391 4.806 4.320 0.158 0.000 0.269 357 K C -0.969 175.664 176.600 0.056 0.000 0.965 357 K CA -0.777 55.523 56.287 0.021 0.000 0.860 357 K CB 1.953 34.466 32.500 0.021 0.000 1.423 357 K HN 0.387 nan 8.250 nan 0.000 0.438 358 D N 0.908 121.350 120.400 0.070 0.000 2.882 358 D HA -0.172 4.562 4.640 0.158 0.000 0.229 358 D C 0.751 177.110 176.300 0.098 0.000 1.167 358 D CA 0.956 55.043 54.000 0.145 0.000 0.759 358 D CB -0.452 40.511 40.800 0.271 0.000 1.088 358 D HN 0.613 nan 8.370 nan 0.000 0.425 359 M N -0.347 119.275 119.600 0.036 0.000 2.358 359 M HA -0.157 4.418 4.480 0.158 0.000 0.264 359 M C 2.211 178.544 176.300 0.055 0.000 1.064 359 M CA 1.407 56.762 55.300 0.091 0.000 1.093 359 M CB -0.474 32.142 32.600 0.025 0.000 1.401 359 M HN 0.335 nan 8.290 nan 0.000 0.440 360 Q N -0.432 119.281 119.800 -0.145 0.000 2.472 360 Q HA -0.102 4.332 4.340 0.158 0.000 0.208 360 Q C -0.530 175.348 176.000 -0.203 0.000 0.958 360 Q CA 0.684 56.362 55.803 -0.209 0.000 0.932 360 Q CB -0.665 27.865 28.738 -0.346 0.000 1.007 360 Q HN 0.365 nan 8.270 nan 0.000 0.508 361 Y N 1.368 121.694 120.300 0.044 0.000 2.595 361 Y HA 0.426 5.067 4.550 0.152 0.000 0.347 361 Y C -0.010 175.895 175.900 0.008 0.000 1.025 361 Y CA -1.003 57.111 58.100 0.023 0.000 1.295 361 Y CB 0.292 38.770 38.460 0.029 0.000 1.147 361 Y HN -0.021 nan 8.280 nan 0.000 0.515 362 I N 2.905 123.540 120.570 0.109 0.000 2.406 362 I HA 0.254 4.518 4.170 0.158 0.000 0.290 362 I C -0.260 175.868 176.117 0.018 0.000 0.999 362 I CA -0.912 60.391 61.300 0.005 0.000 1.124 362 I CB 1.780 39.746 38.000 -0.057 0.000 1.289 362 I HN 0.407 nan 8.210 nan 0.000 0.441 363 Q N 5.387 125.209 119.800 0.037 0.000 2.279 363 Q HA 0.630 5.065 4.340 0.158 0.000 0.256 363 Q C -0.789 175.257 176.000 0.077 0.000 0.937 363 Q CA -0.584 55.254 55.803 0.059 0.000 0.933 363 Q CB 1.471 30.268 28.738 0.097 0.000 1.189 363 Q HN 0.785 nan 8.270 nan 0.000 0.417 364 A N 4.248 127.093 122.820 0.042 0.000 2.301 364 A HA 0.272 4.686 4.320 0.158 0.000 0.312 364 A C -1.049 176.583 177.584 0.080 0.000 1.182 364 A CA -0.597 51.485 52.037 0.075 0.000 0.826 364 A CB 0.722 19.737 19.000 0.024 0.000 1.134 364 A HN 0.878 nan 8.150 nan 0.000 0.501 365 H N 4.452 123.513 119.070 -0.015 0.000 2.646 365 H HA 0.225 4.774 4.556 -0.011 0.000 0.325 365 H C -1.766 173.512 175.328 -0.084 0.000 1.075 365 H CA -1.630 54.307 56.048 -0.185 0.000 1.421 365 H CB 1.741 31.204 29.762 -0.497 0.000 1.461 365 H HN 0.397 nan 8.280 nan 0.000 0.525 366 P HA -0.066 nan 4.420 nan 0.000 0.222 366 P C 0.380 177.747 177.300 0.112 0.000 1.153 366 P CA 0.815 63.947 63.100 0.054 0.000 0.798 366 P CB 0.270 31.949 31.700 -0.035 0.000 0.796 367 T N -1.919 112.791 114.554 0.260 0.000 3.331 367 T HA 0.509 4.953 4.350 0.158 0.000 0.381 367 T C -0.353 174.302 174.700 -0.075 0.000 1.656 367 T CA -0.847 61.297 62.100 0.074 0.000 1.453 367 T CB -0.551 68.343 68.868 0.044 0.000 1.066 367 T HN -0.158 nan 8.240 nan 0.000 0.655 368 L N 2.561 123.730 121.223 -0.090 0.000 2.350 368 L HA 0.609 5.043 4.340 0.158 0.000 0.275 368 L C 0.570 177.356 176.870 -0.140 0.000 1.099 368 L CA -0.123 54.629 54.840 -0.147 0.000 0.808 368 L CB 1.477 43.479 42.059 -0.096 0.000 1.149 368 L HN 0.606 nan 8.230 nan 0.000 0.442 369 S N 2.815 118.427 115.700 -0.148 0.000 2.516 369 S HA 0.087 4.652 4.470 0.158 0.000 0.282 369 S C 1.187 175.718 174.600 -0.116 0.000 1.286 369 S CA -0.478 57.644 58.200 -0.130 0.000 1.066 369 S CB 0.784 63.928 63.200 -0.092 0.000 0.884 369 S HN 0.572 nan 8.310 nan 0.000 0.491 370 V N 6.315 126.150 119.914 -0.130 0.000 2.307 370 V HA -0.105 4.109 4.120 0.158 0.000 0.245 370 V C 2.534 178.568 176.094 -0.099 0.000 1.045 370 V CA 2.083 64.306 62.300 -0.128 0.000 1.024 370 V CB -0.637 31.092 31.823 -0.157 0.000 0.651 370 V HN 0.919 nan 8.190 nan 0.000 0.449 371 K N -0.037 120.315 120.400 -0.081 0.000 2.002 371 K HA -0.124 4.290 4.320 0.158 0.000 0.209 371 K C 1.997 178.560 176.600 -0.061 0.000 1.048 371 K CA 1.659 57.911 56.287 -0.059 0.000 0.930 371 K CB -0.533 31.948 32.500 -0.031 0.000 0.714 371 K HN 0.502 nan 8.250 nan 0.000 0.438 372 G N -1.014 107.757 108.800 -0.048 0.000 2.777 372 G HA2 0.071 4.126 3.960 0.158 0.000 0.211 372 G HA3 0.071 4.126 3.960 0.158 0.000 0.211 372 G C 0.779 175.634 174.900 -0.074 0.000 1.149 372 G CA 0.433 45.509 45.100 -0.040 0.000 0.785 372 G HN 0.531 nan 8.290 nan 0.000 0.536 373 G N -0.840 107.906 108.800 -0.090 0.000 2.225 373 G HA2 -0.051 4.004 3.960 0.158 0.000 0.267 373 G HA3 -0.051 4.004 3.960 0.158 0.000 0.267 373 G C 0.250 175.082 174.900 -0.112 0.000 1.024 373 G CA 0.805 45.842 45.100 -0.106 0.000 0.784 373 G HN 1.567 nan 8.290 nan 0.000 0.507 374 V N -3.733 116.125 119.914 -0.093 0.000 2.914 374 V HA 0.831 5.046 4.120 0.158 0.000 0.314 374 V C 0.747 176.779 176.094 -0.103 0.000 1.084 374 V CA -1.196 61.053 62.300 -0.085 0.000 0.963 374 V CB 1.971 33.771 31.823 -0.040 0.000 1.025 374 V HN 0.476 nan 8.190 nan 0.000 0.432 375 M N 2.676 122.197 119.600 -0.131 0.000 2.250 375 M HA 0.337 4.911 4.480 0.158 0.000 0.337 375 M C -0.956 175.226 176.300 -0.197 0.000 1.161 375 M CA 0.426 55.559 55.300 -0.279 0.000 1.088 375 M CB 0.798 33.197 32.600 -0.335 0.000 1.639 375 M HN 0.703 nan 8.290 nan 0.000 0.447 376 V N 4.618 124.325 119.914 -0.345 0.000 2.378 376 V HA 0.199 4.413 4.120 0.158 0.000 0.288 376 V C 0.301 176.260 176.094 -0.224 0.000 1.016 376 V CA -0.730 61.281 62.300 -0.482 0.000 0.840 376 V CB 1.422 32.877 31.823 -0.612 0.000 0.994 376 V HN 0.939 nan 8.190 nan 0.000 0.431 377 T N 2.429 116.971 114.554 -0.021 0.000 2.940 377 T HA -0.000 4.444 4.350 0.158 0.000 0.309 377 T C 1.235 175.970 174.700 0.058 0.000 1.056 377 T CA 0.463 62.613 62.100 0.083 0.000 1.137 377 T CB 0.631 69.580 68.868 0.135 0.000 0.976 377 T HN 0.959 nan 8.240 nan 0.000 0.547 378 E N 3.131 123.398 120.200 0.112 0.000 2.265 378 E HA -0.102 4.343 4.350 0.158 0.000 0.196 378 E C 2.064 178.657 176.600 -0.011 0.000 0.996 378 E CA 1.090 57.499 56.400 0.016 0.000 0.832 378 E CB -0.395 29.275 29.700 -0.051 0.000 0.756 378 E HN 0.810 nan 8.360 nan 0.000 0.491 379 A N 0.236 123.059 122.820 0.005 0.000 2.076 379 A HA -0.125 4.290 4.320 0.158 0.000 0.220 379 A C 2.260 179.813 177.584 -0.052 0.000 1.160 379 A CA 1.200 53.228 52.037 -0.015 0.000 0.653 379 A CB -0.399 18.601 19.000 -0.000 0.000 0.801 379 A HN 0.238 nan 8.150 nan 0.000 0.455 380 V N -0.236 119.635 119.914 -0.072 0.000 2.358 380 V HA -0.261 3.954 4.120 0.158 0.000 0.246 380 V C 2.629 178.647 176.094 -0.126 0.000 1.047 380 V CA 2.280 64.480 62.300 -0.166 0.000 1.035 380 V CB -0.727 30.967 31.823 -0.215 0.000 0.658 380 V HN 0.566 nan 8.190 nan 0.000 0.452 381 R N 0.120 120.575 120.500 -0.075 0.000 2.073 381 R HA -0.021 4.414 4.340 0.158 0.000 0.229 381 R C 2.520 178.797 176.300 -0.039 0.000 1.120 381 R CA 1.278 57.344 56.100 -0.057 0.000 0.967 381 R CB -0.860 29.402 30.300 -0.064 0.000 0.862 381 R HN 0.559 nan 8.270 nan 0.000 0.436 382 G N 1.055 109.833 108.800 -0.037 0.000 2.450 382 G HA2 -0.272 3.783 3.960 0.158 0.000 0.220 382 G HA3 -0.272 3.783 3.960 0.158 0.000 0.220 382 G C 1.099 175.990 174.900 -0.015 0.000 1.130 382 G CA 0.861 45.948 45.100 -0.022 0.000 0.760 382 G HN 0.252 nan 8.290 nan 0.000 0.557 383 N N 0.032 118.713 118.700 -0.032 0.000 2.467 383 N HA 0.251 5.085 4.740 0.158 0.000 0.184 383 N C 1.475 176.984 175.510 -0.001 0.000 1.106 383 N CA 1.036 54.069 53.050 -0.028 0.000 0.892 383 N CB 0.411 38.862 38.487 -0.060 0.000 0.969 383 N HN 0.431 nan 8.380 nan 0.000 0.454 384 G N -1.977 106.831 108.800 0.014 0.000 2.370 384 G HA2 -0.060 3.995 3.960 0.158 0.000 0.174 384 G HA3 -0.060 3.995 3.960 0.158 0.000 0.174 384 G C 0.129 175.073 174.900 0.075 0.000 1.002 384 G CA -0.147 44.999 45.100 0.078 0.000 0.730 384 G HN 0.467 nan 8.290 nan 0.000 0.497 385 A N 0.702 123.538 122.820 0.027 0.000 2.425 385 A HA 0.711 5.126 4.320 0.158 0.000 0.242 385 A C 0.772 178.319 177.584 -0.063 0.000 1.077 385 A CA 0.433 52.512 52.037 0.070 0.000 0.781 385 A CB 0.041 19.116 19.000 0.126 0.000 1.020 385 A HN 1.489 nan 8.150 nan 0.000 0.494 386 I N -1.177 119.317 120.570 -0.127 0.000 2.947 386 I HA 0.712 4.976 4.170 0.158 0.000 0.314 386 I C -0.777 175.252 176.117 -0.148 0.000 1.028 386 I CA -1.048 60.084 61.300 -0.279 0.000 1.077 386 I CB 1.372 39.067 38.000 -0.508 0.000 1.274 386 I HN 0.447 nan 8.210 nan 0.000 0.485 387 L N 3.766 124.855 121.223 -0.224 0.000 2.317 387 L HA 0.690 5.124 4.340 0.158 0.000 0.281 387 L C -0.340 176.478 176.870 -0.086 0.000 1.024 387 L CA -0.906 53.846 54.840 -0.146 0.000 0.810 387 L CB 1.835 43.687 42.059 -0.344 0.000 1.240 387 L HN 0.617 nan 8.230 nan 0.000 0.427 388 V N -0.292 119.734 119.914 0.187 0.000 3.040 388 V HA 0.672 4.887 4.120 0.158 0.000 0.312 388 V C -0.681 175.657 176.094 0.408 0.000 1.115 388 V CA -0.836 61.627 62.300 0.272 0.000 0.998 388 V CB 1.936 33.822 31.823 0.106 0.000 1.042 388 V HN 0.849 nan 8.190 nan 0.000 0.433 389 N N 2.063 120.921 118.700 0.263 0.000 2.566 389 N HA 0.436 5.271 4.740 0.158 0.000 0.299 389 N C 0.648 176.200 175.510 0.070 0.000 1.277 389 N CA -0.775 52.297 53.050 0.036 0.000 0.965 389 N CB 0.361 38.713 38.487 -0.225 0.000 1.142 389 N HN 0.637 nan 8.380 nan 0.000 0.596 390 R N -0.951 119.569 120.500 0.034 0.000 2.193 390 R HA -0.052 4.383 4.340 0.158 0.000 0.229 390 R C 0.362 176.643 176.300 -0.032 0.000 1.110 390 R CA 1.146 57.255 56.100 0.014 0.000 0.988 390 R CB -0.151 30.162 30.300 0.023 0.000 0.871 390 R HN 0.630 nan 8.270 nan 0.000 0.458 391 E N -0.967 119.221 120.200 -0.021 0.000 2.502 391 E HA 0.081 4.526 4.350 0.158 0.000 0.194 391 E C 0.833 177.427 176.600 -0.010 0.000 1.062 391 E CA 0.555 56.946 56.400 -0.015 0.000 0.867 391 E CB 0.578 30.276 29.700 -0.003 0.000 0.888 391 E HN 0.426 nan 8.360 nan 0.000 0.510 392 G N 0.941 109.734 108.800 -0.012 0.000 2.147 392 G HA2 -0.331 3.723 3.960 0.158 0.000 0.244 392 G HA3 -0.331 3.723 3.960 0.158 0.000 0.244 392 G C -0.012 174.902 174.900 0.024 0.000 1.005 392 G CA 0.359 45.448 45.100 -0.019 0.000 0.713 392 G HN 0.216 nan 8.290 nan 0.000 0.515 393 K N -0.399 120.046 120.400 0.074 0.000 2.328 393 K HA 0.593 5.007 4.320 0.158 0.000 0.246 393 K C 0.646 177.343 176.600 0.162 0.000 0.955 393 K CA -1.050 55.306 56.287 0.115 0.000 0.817 393 K CB 1.705 34.287 32.500 0.136 0.000 1.208 393 K HN 0.173 nan 8.250 nan 0.000 0.432 394 R N 0.907 121.468 120.500 0.102 0.000 2.679 394 R HA 0.160 4.595 4.340 0.158 0.000 0.269 394 R C 0.324 176.490 176.300 -0.223 0.000 1.076 394 R CA 0.268 56.293 56.100 -0.125 0.000 1.160 394 R CB 0.199 30.430 30.300 -0.116 0.000 1.054 394 R HN 0.711 nan 8.270 nan 0.000 0.507 395 F N -2.101 117.402 119.950 -0.745 0.000 3.087 395 F HA 0.394 5.005 4.527 0.140 0.000 0.371 395 F C -0.706 174.543 175.800 -0.919 0.000 1.144 395 F CA -0.598 56.979 58.000 -0.704 0.000 1.030 395 F CB 0.506 39.370 39.000 -0.227 0.000 1.366 395 F HN 0.229 nan 8.300 nan 0.000 0.522 396 V N 1.453 120.446 119.914 -1.534 0.000 3.204 396 V HA 0.426 4.640 4.120 0.158 0.000 0.298 396 V C -1.443 174.311 176.094 -0.566 0.000 1.328 396 V CA -0.920 60.895 62.300 -0.807 0.000 1.035 396 V CB 2.013 33.511 31.823 -0.542 0.000 1.095 396 V HN 0.279 nan 8.190 nan 0.000 0.442 397 N N 2.702 121.299 118.700 -0.173 0.000 2.406 397 N HA 0.145 4.980 4.740 0.158 0.000 0.265 397 N C 0.639 176.070 175.510 -0.131 0.000 1.203 397 N CA 0.437 53.456 53.050 -0.052 0.000 0.945 397 N CB 1.349 39.861 38.487 0.042 0.000 1.165 397 N HN 0.676 nan 8.380 nan 0.000 0.485 398 E N 2.563 122.666 120.200 -0.161 0.000 2.333 398 E HA -0.088 4.356 4.350 0.158 0.000 0.198 398 E C 0.860 177.399 176.600 -0.102 0.000 1.007 398 E CA 0.975 57.275 56.400 -0.167 0.000 0.845 398 E CB -0.219 29.377 29.700 -0.174 0.000 0.766 398 E HN 0.850 nan 8.360 nan 0.000 0.507 399 I N -2.379 118.154 120.570 -0.062 0.000 3.805 399 I HA 0.282 4.546 4.170 0.158 0.000 0.337 399 I C 0.612 176.703 176.117 -0.044 0.000 1.539 399 I CA -0.423 60.848 61.300 -0.048 0.000 1.176 399 I CB 0.353 38.339 38.000 -0.024 0.000 1.248 399 I HN -0.206 nan 8.210 nan 0.000 0.437 400 T N 1.503 116.026 114.554 -0.053 0.000 2.771 400 T HA 0.301 4.745 4.350 0.158 0.000 0.290 400 T C 0.838 175.503 174.700 -0.059 0.000 1.005 400 T CA 0.333 62.408 62.100 -0.042 0.000 0.944 400 T CB 0.841 69.690 68.868 -0.031 0.000 1.147 400 T HN 0.568 nan 8.240 nan 0.000 0.534 401 T N 0.402 114.924 114.554 -0.053 0.000 2.813 401 T HA 0.316 4.761 4.350 0.158 0.000 0.297 401 T C 1.249 175.899 174.700 -0.083 0.000 1.036 401 T CA -0.583 61.475 62.100 -0.070 0.000 1.044 401 T CB 0.452 69.284 68.868 -0.061 0.000 0.993 401 T HN 0.627 nan 8.240 nan 0.000 0.535 402 K N 0.633 120.968 120.400 -0.110 0.000 2.057 402 K HA -0.142 4.273 4.320 0.158 0.000 0.207 402 K C 2.025 178.581 176.600 -0.073 0.000 1.049 402 K CA 1.788 57.996 56.287 -0.131 0.000 0.931 402 K CB -0.273 32.122 32.500 -0.175 0.000 0.714 402 K HN 0.808 nan 8.250 nan 0.000 0.440 403 D N 1.127 121.497 120.400 -0.050 0.000 2.117 403 D HA -0.195 4.539 4.640 0.158 0.000 0.197 403 D C 1.400 177.695 176.300 -0.009 0.000 0.987 403 D CA 1.426 55.413 54.000 -0.021 0.000 0.829 403 D CB -0.345 40.445 40.800 -0.017 0.000 0.961 403 D HN 0.133 nan 8.370 nan 0.000 0.460 404 K N 0.303 120.695 120.400 -0.015 0.000 2.155 404 K HA 0.161 4.575 4.320 0.158 0.000 0.203 404 K C 2.280 178.885 176.600 0.007 0.000 1.052 404 K CA 0.959 57.247 56.287 0.002 0.000 0.948 404 K CB -0.078 32.422 32.500 -0.001 0.000 0.728 404 K HN 0.192 nan 8.250 nan 0.000 0.448 405 A N 1.060 123.869 122.820 -0.019 0.000 1.898 405 A HA -0.119 4.296 4.320 0.158 0.000 0.216 405 A C 2.184 179.787 177.584 0.032 0.000 1.181 405 A CA 1.607 53.633 52.037 -0.017 0.000 0.620 405 A CB -0.432 18.528 19.000 -0.067 0.000 0.819 405 A HN 0.136 nan 8.150 nan 0.000 0.442 406 S N -0.008 115.705 115.700 0.022 0.000 2.356 406 S HA -0.053 4.511 4.470 0.158 0.000 0.223 406 S C 2.340 176.987 174.600 0.078 0.000 1.032 406 S CA 1.250 59.484 58.200 0.057 0.000 1.005 406 S CB -0.495 62.736 63.200 0.052 0.000 0.867 406 S HN 0.791 nan 8.310 nan 0.000 0.449 407 A N 1.480 124.338 122.820 0.063 0.000 1.902 407 A HA 0.115 4.529 4.320 0.158 0.000 0.217 407 A C 2.332 179.962 177.584 0.078 0.000 1.181 407 A CA 1.718 53.794 52.037 0.066 0.000 0.623 407 A CB -1.025 18.005 19.000 0.050 0.000 0.818 407 A HN 0.513 nan 8.150 nan 0.000 0.443 408 A N -0.197 122.690 122.820 0.110 0.000 1.898 408 A HA -0.027 4.388 4.320 0.158 0.000 0.216 408 A C 2.107 179.806 177.584 0.191 0.000 1.181 408 A CA 1.425 53.572 52.037 0.185 0.000 0.620 408 A CB -0.548 18.597 19.000 0.242 0.000 0.819 408 A HN 0.485 nan 8.150 nan 0.000 0.442 409 I N -0.347 120.353 120.570 0.216 0.000 2.252 409 I HA -0.235 4.029 4.170 0.158 0.000 0.245 409 I C 2.195 178.277 176.117 -0.058 0.000 1.102 409 I CA 1.032 62.384 61.300 0.086 0.000 1.385 409 I CB -0.263 37.812 38.000 0.125 0.000 1.064 409 I HN 0.263 nan 8.210 nan 0.000 0.414 410 L N 0.439 121.665 121.223 0.005 0.000 2.265 410 L HA -0.155 4.279 4.340 0.158 0.000 0.215 410 L C 2.451 179.297 176.870 -0.039 0.000 1.117 410 L CA 0.877 55.714 54.840 -0.006 0.000 0.782 410 L CB -0.510 41.591 42.059 0.069 0.000 0.914 410 L HN 0.243 nan 8.230 nan 0.000 0.441 411 A N -1.614 121.175 122.820 -0.050 0.000 2.251 411 A HA 0.043 4.458 4.320 0.158 0.000 0.209 411 A C 0.979 178.483 177.584 -0.133 0.000 1.187 411 A CA 0.106 52.108 52.037 -0.059 0.000 0.823 411 A CB -0.034 18.958 19.000 -0.013 0.000 0.846 411 A HN 0.224 nan 8.150 nan 0.000 0.486 412 Q N 0.179 119.835 119.800 -0.240 0.000 2.317 412 Q HA 0.259 4.693 4.340 0.158 0.000 0.229 412 Q C -0.263 175.625 176.000 -0.187 0.000 0.984 412 Q CA -0.040 55.571 55.803 -0.320 0.000 0.911 412 Q CB -0.058 28.312 28.738 -0.615 0.000 1.217 412 Q HN 0.231 nan 8.270 nan 0.000 0.501 413 T N 1.103 115.566 114.554 -0.153 0.000 2.831 413 T HA 0.265 4.709 4.350 0.158 0.000 0.291 413 T C 1.114 175.764 174.700 -0.084 0.000 0.981 413 T CA 1.097 63.141 62.100 -0.093 0.000 1.174 413 T CB -0.134 68.694 68.868 -0.066 0.000 0.929 413 T HN 0.783 nan 8.240 nan 0.000 0.532 414 G N 3.470 112.227 108.800 -0.073 0.000 2.179 414 G HA2 -0.354 3.700 3.960 0.158 0.000 0.260 414 G HA3 -0.354 3.700 3.960 0.158 0.000 0.260 414 G C 0.441 175.282 174.900 -0.098 0.000 0.977 414 G CA 0.205 45.262 45.100 -0.072 0.000 0.641 414 G HN 0.826 nan 8.290 nan 0.000 0.533 415 K N -1.172 119.161 120.400 -0.111 0.000 3.129 415 K HA -0.182 4.233 4.320 0.158 0.000 0.273 415 K C 0.474 176.992 176.600 -0.137 0.000 1.123 415 K CA 1.142 57.358 56.287 -0.118 0.000 0.800 415 K CB -2.022 30.412 32.500 -0.110 0.000 1.238 415 K HN 1.856 nan 8.250 nan 0.000 0.492 416 S N -1.868 113.738 115.700 -0.156 0.000 2.625 416 S HA 0.906 5.470 4.470 0.158 0.000 0.271 416 S C -0.951 173.534 174.600 -0.192 0.000 1.161 416 S CA -0.489 57.602 58.200 -0.182 0.000 0.820 416 S CB 2.739 65.804 63.200 -0.226 0.000 1.137 416 S HN 0.540 nan 8.310 nan 0.000 0.470 417 A N 0.142 122.842 122.820 -0.201 0.000 2.567 417 A HA 0.849 5.263 4.320 0.158 0.000 0.289 417 A C -2.303 175.170 177.584 -0.186 0.000 1.177 417 A CA -0.854 51.156 52.037 -0.044 0.000 0.694 417 A CB 0.759 19.882 19.000 0.205 0.000 1.292 417 A HN 0.911 nan 8.150 nan 0.000 0.425 418 Y N -0.314 120.029 120.300 0.071 0.000 2.373 418 Y HA 0.530 5.186 4.550 0.176 0.000 0.336 418 Y C -0.157 175.772 175.900 0.048 0.000 0.979 418 Y CA -0.446 57.676 58.100 0.038 0.000 1.080 418 Y CB 1.888 40.355 38.460 0.012 0.000 1.190 418 Y HN 0.567 nan 8.280 nan 0.000 0.446 419 L N 5.021 126.344 121.223 0.167 0.000 2.416 419 L HA 0.261 4.696 4.340 0.158 0.000 0.272 419 L C -0.580 176.409 176.870 0.198 0.000 1.161 419 L CA -0.070 54.873 54.840 0.173 0.000 0.845 419 L CB 0.288 42.466 42.059 0.198 0.000 1.119 419 L HN 0.470 nan 8.230 nan 0.000 0.464 420 I N 4.302 124.971 120.570 0.164 0.000 2.465 420 I HA 0.523 4.787 4.170 0.158 0.000 0.291 420 I C -0.290 175.954 176.117 0.212 0.000 1.014 420 I CA -0.379 60.965 61.300 0.073 0.000 1.093 420 I CB 1.474 39.486 38.000 0.020 0.000 1.267 420 I HN 0.468 nan 8.210 nan 0.000 0.431 421 F N 3.455 123.514 119.950 0.181 0.000 2.831 421 F HA 0.692 5.310 4.527 0.152 0.000 0.318 421 F C -0.858 175.124 175.800 0.303 0.000 1.174 421 F CA -1.033 57.078 58.000 0.185 0.000 0.918 421 F CB 0.878 39.940 39.000 0.104 0.000 1.364 421 F HN 0.426 nan 8.300 nan 0.000 0.475 422 D N -0.971 119.697 120.400 0.446 0.000 2.668 422 D HA 0.244 4.979 4.640 0.158 0.000 0.249 422 D C -0.162 176.370 176.300 0.386 0.000 1.150 422 D CA -0.208 53.942 54.000 0.249 0.000 1.090 422 D CB 0.286 41.116 40.800 0.049 0.000 1.244 422 D HN 0.523 nan 8.370 nan 0.000 0.636 423 D N -0.820 119.710 120.400 0.217 0.000 2.289 423 D HA -0.085 4.649 4.640 0.158 0.000 0.207 423 D C 1.980 178.350 176.300 0.118 0.000 0.966 423 D CA 1.078 55.202 54.000 0.207 0.000 0.868 423 D CB 0.165 41.044 40.800 0.133 0.000 0.943 423 D HN 0.433 nan 8.370 nan 0.000 0.514 424 S N 0.038 115.796 115.700 0.097 0.000 2.355 424 S HA -0.104 4.460 4.470 0.158 0.000 0.222 424 S C 2.236 176.874 174.600 0.065 0.000 1.031 424 S CA 0.809 59.050 58.200 0.069 0.000 0.993 424 S CB -0.626 62.612 63.200 0.064 0.000 0.859 424 S HN 0.029 nan 8.310 nan 0.000 0.453 425 V N 2.765 122.743 119.914 0.106 0.000 2.295 425 V HA -0.151 4.063 4.120 0.158 0.000 0.246 425 V C 2.959 179.020 176.094 -0.054 0.000 1.049 425 V CA 2.217 64.538 62.300 0.035 0.000 1.024 425 V CB -0.958 30.905 31.823 0.066 0.000 0.648 425 V HN 0.562 nan 8.190 nan 0.000 0.447 426 R N 0.077 120.578 120.500 0.001 0.000 2.091 426 R HA -0.211 4.224 4.340 0.158 0.000 0.238 426 R C 2.351 178.609 176.300 -0.071 0.000 1.136 426 R CA 1.578 57.618 56.100 -0.100 0.000 0.959 426 R CB -0.153 30.095 30.300 -0.087 0.000 0.856 426 R HN 0.276 nan 8.270 nan 0.000 0.437 427 K N 0.409 120.799 120.400 -0.017 0.000 2.211 427 K HA -0.049 4.365 4.320 0.158 0.000 0.203 427 K C 2.019 178.603 176.600 -0.027 0.000 1.050 427 K CA 1.534 57.812 56.287 -0.015 0.000 0.945 427 K CB -0.175 32.330 32.500 0.007 0.000 0.732 427 K HN 0.357 nan 8.250 nan 0.000 0.451 428 S N -0.090 115.591 115.700 -0.031 0.000 2.515 428 S HA -0.040 4.524 4.470 0.158 0.000 0.231 428 S C 0.748 175.316 174.600 -0.054 0.000 0.987 428 S CA 0.084 58.264 58.200 -0.034 0.000 0.936 428 S CB -0.028 63.156 63.200 -0.027 0.000 0.766 428 S HN 0.143 nan 8.310 nan 0.000 0.528 429 L N 1.909 123.085 121.223 -0.079 0.000 2.529 429 L HA 0.424 4.858 4.340 0.158 0.000 0.260 429 L C 1.014 177.827 176.870 -0.095 0.000 0.997 429 L CA 0.109 54.898 54.840 -0.086 0.000 0.885 429 L CB 1.345 43.342 42.059 -0.104 0.000 1.185 429 L HN 0.194 nan 8.230 nan 0.000 0.442 430 S N 1.740 117.394 115.700 -0.077 0.000 2.440 430 S HA -0.220 4.344 4.470 0.158 0.000 0.238 430 S C 1.824 176.356 174.600 -0.113 0.000 1.010 430 S CA 1.344 59.496 58.200 -0.080 0.000 0.972 430 S CB -0.233 62.930 63.200 -0.062 0.000 0.774 430 S HN 0.644 nan 8.310 nan 0.000 0.501 431 K N 1.930 122.254 120.400 -0.126 0.000 2.152 431 K HA 0.063 4.478 4.320 0.158 0.000 0.206 431 K C 1.719 178.123 176.600 -0.326 0.000 1.048 431 K CA 1.502 57.665 56.287 -0.207 0.000 0.933 431 K CB -0.882 31.540 32.500 -0.130 0.000 0.721 431 K HN 0.572 nan 8.250 nan 0.000 0.447 432 I N 1.130 121.601 120.570 -0.165 0.000 2.315 432 I HA -0.300 3.965 4.170 0.158 0.000 0.251 432 I C 1.333 177.385 176.117 -0.108 0.000 1.125 432 I CA 1.414 62.670 61.300 -0.074 0.000 1.392 432 I CB -0.401 37.488 38.000 -0.184 0.000 1.065 432 I HN 0.228 nan 8.210 nan 0.000 0.424 433 D N 0.984 121.306 120.400 -0.131 0.000 2.218 433 D HA -0.148 4.586 4.640 0.158 0.000 0.204 433 D C 2.076 178.311 176.300 -0.108 0.000 0.976 433 D CA 0.903 54.852 54.000 -0.085 0.000 0.853 433 D CB -0.160 40.605 40.800 -0.059 0.000 0.939 433 D HN 0.297 nan 8.370 nan 0.000 0.481 434 K N 0.352 120.603 120.400 -0.249 0.000 2.097 434 K HA -0.104 4.311 4.320 0.158 0.000 0.205 434 K C 2.168 178.618 176.600 -0.249 0.000 1.050 434 K CA 0.695 56.813 56.287 -0.282 0.000 0.938 434 K CB -0.740 31.508 32.500 -0.420 0.000 0.718 434 K HN 0.426 nan 8.250 nan 0.000 0.442 435 Y N 0.692 120.998 120.300 0.010 0.000 2.314 435 Y HA -0.028 4.625 4.550 0.172 0.000 0.293 435 Y C 2.313 178.237 175.900 0.039 0.000 1.129 435 Y CA 0.363 58.481 58.100 0.030 0.000 1.201 435 Y CB -0.425 38.059 38.460 0.040 0.000 0.999 435 Y HN -0.108 nan 8.280 nan 0.000 0.541 436 I N -0.123 120.530 120.570 0.137 0.000 2.202 436 I HA -0.215 4.049 4.170 0.158 0.000 0.242 436 I C 2.700 178.817 176.117 0.000 0.000 1.091 436 I CA 1.467 62.825 61.300 0.096 0.000 1.368 436 I CB -0.793 37.259 38.000 0.088 0.000 1.058 436 I HN 0.286 nan 8.210 nan 0.000 0.410 437 G N 0.854 109.645 108.800 -0.015 0.000 2.418 437 G HA2 -0.259 3.795 3.960 0.158 0.000 0.217 437 G HA3 -0.259 3.795 3.960 0.158 0.000 0.217 437 G C 1.604 176.477 174.900 -0.046 0.000 1.158 437 G CA 0.432 45.500 45.100 -0.053 0.000 0.771 437 G HN 0.246 nan 8.290 nan 0.000 0.545 438 L N 0.892 122.142 121.223 0.044 0.000 2.456 438 L HA 0.240 4.675 4.340 0.158 0.000 0.224 438 L C 2.017 178.922 176.870 0.057 0.000 1.148 438 L CA 1.498 56.396 54.840 0.096 0.000 0.825 438 L CB -0.225 41.926 42.059 0.154 0.000 0.937 438 L HN 0.485 nan 8.230 nan 0.000 0.450 439 G N -1.425 107.382 108.800 0.012 0.000 2.132 439 G HA2 -0.237 3.817 3.960 0.158 0.000 0.234 439 G HA3 -0.237 3.817 3.960 0.158 0.000 0.234 439 G C 0.680 175.608 174.900 0.046 0.000 0.989 439 G CA 0.542 45.645 45.100 0.005 0.000 0.676 439 G HN 0.870 nan 8.290 nan 0.000 0.522 440 V N -3.661 116.306 119.914 0.087 0.000 3.427 440 V HA 0.812 5.026 4.120 0.158 0.000 0.305 440 V C 0.884 177.049 176.094 0.118 0.000 1.412 440 V CA 0.918 63.269 62.300 0.086 0.000 1.086 440 V CB 0.699 32.567 31.823 0.076 0.000 0.964 440 V HN 1.715 nan 8.190 nan 0.000 0.439 441 A N 2.340 125.254 122.820 0.157 0.000 3.064 441 A HA 0.733 5.147 4.320 0.158 0.000 0.339 441 A C -2.341 175.361 177.584 0.197 0.000 1.078 441 A CA -1.411 50.754 52.037 0.212 0.000 0.869 441 A CB -0.065 19.127 19.000 0.320 0.000 1.067 441 A HN 0.435 nan 8.150 nan 0.000 0.480 442 P HA 0.165 nan 4.420 nan 0.000 0.266 442 P C 0.033 177.326 177.300 -0.012 0.000 1.193 442 P CA 0.691 63.820 63.100 0.048 0.000 0.770 442 P CB 1.070 32.788 31.700 0.030 0.000 0.836 443 T N -0.340 114.157 114.554 -0.095 0.000 2.883 443 T HA 0.694 5.139 4.350 0.158 0.000 0.301 443 T C -1.762 172.818 174.700 -0.199 0.000 1.158 443 T CA -0.373 61.555 62.100 -0.286 0.000 1.007 443 T CB 1.227 69.817 68.868 -0.462 0.000 1.186 443 T HN 0.624 nan 8.240 nan 0.000 0.499 444 A N 1.784 124.475 122.820 -0.215 0.000 2.608 444 A HA 0.578 4.992 4.320 0.158 0.000 0.292 444 A C -0.256 177.297 177.584 -0.052 0.000 1.066 444 A CA -0.216 51.759 52.037 -0.103 0.000 0.676 444 A CB 1.047 20.007 19.000 -0.066 0.000 1.277 444 A HN 0.850 nan 8.150 nan 0.000 0.413 445 D N 0.110 120.501 120.400 -0.016 0.000 2.349 445 D HA 0.180 4.915 4.640 0.158 0.000 0.224 445 D C 0.575 176.973 176.300 0.163 0.000 1.029 445 D CA 1.021 55.040 54.000 0.032 0.000 0.879 445 D CB -0.012 40.788 40.800 -0.000 0.000 0.906 445 D HN 0.843 nan 8.370 nan 0.000 0.528 446 S N -1.427 114.351 115.700 0.130 0.000 2.588 446 S HA 0.433 4.997 4.470 0.158 0.000 0.275 446 S C 0.452 174.986 174.600 -0.110 0.000 1.130 446 S CA -0.963 57.273 58.200 0.059 0.000 0.855 446 S CB 1.029 64.229 63.200 0.001 0.000 1.116 446 S HN -0.000 nan 8.310 nan 0.000 0.472 447 L N 1.634 122.655 121.223 -0.336 0.000 2.240 447 L HA 0.065 4.499 4.340 0.158 0.000 0.211 447 L C 2.357 179.107 176.870 -0.200 0.000 1.106 447 L CA 0.469 55.097 54.840 -0.353 0.000 0.793 447 L CB -0.456 41.317 42.059 -0.476 0.000 0.927 447 L HN 0.660 nan 8.230 nan 0.000 0.446 448 V N 0.195 120.021 119.914 -0.148 0.000 2.343 448 V HA -0.282 3.933 4.120 0.158 0.000 0.247 448 V C 2.458 178.496 176.094 -0.093 0.000 1.051 448 V CA 1.790 64.027 62.300 -0.105 0.000 1.036 448 V CB -0.348 31.429 31.823 -0.076 0.000 0.654 448 V HN 0.423 nan 8.190 nan 0.000 0.451 449 K N -0.554 119.798 120.400 -0.081 0.000 2.097 449 K HA -0.066 4.349 4.320 0.158 0.000 0.205 449 K C 2.155 178.706 176.600 -0.083 0.000 1.050 449 K CA 1.066 57.312 56.287 -0.067 0.000 0.938 449 K CB -0.224 32.247 32.500 -0.048 0.000 0.718 449 K HN 0.310 nan 8.250 nan 0.000 0.442 450 L N 0.525 121.686 121.223 -0.102 0.000 2.017 450 L HA -0.152 4.282 4.340 0.158 0.000 0.208 450 L C 2.281 179.067 176.870 -0.141 0.000 1.073 450 L CA 1.861 56.630 54.840 -0.117 0.000 0.745 450 L CB -0.818 41.162 42.059 -0.133 0.000 0.894 450 L HN 0.349 nan 8.230 nan 0.000 0.432 451 G N -0.228 108.477 108.800 -0.158 0.000 2.422 451 G HA2 -0.338 3.716 3.960 0.158 0.000 0.218 451 G HA3 -0.338 3.716 3.960 0.158 0.000 0.218 451 G C 1.599 176.415 174.900 -0.140 0.000 1.146 451 G CA 1.001 45.993 45.100 -0.179 0.000 0.769 451 G HN 0.307 nan 8.290 nan 0.000 0.547 452 K N 0.321 120.658 120.400 -0.104 0.000 2.057 452 K HA 0.067 4.482 4.320 0.158 0.000 0.206 452 K C 2.462 179.019 176.600 -0.071 0.000 1.050 452 K CA 1.184 57.424 56.287 -0.078 0.000 0.935 452 K CB -0.403 32.061 32.500 -0.061 0.000 0.715 452 K HN 0.321 nan 8.250 nan 0.000 0.439 453 M N 0.526 120.083 119.600 -0.071 0.000 2.080 453 M HA -0.143 4.431 4.480 0.158 0.000 0.260 453 M C 1.187 177.457 176.300 -0.051 0.000 1.068 453 M CA 1.628 56.895 55.300 -0.054 0.000 1.109 453 M CB -0.118 32.450 32.600 -0.052 0.000 1.342 453 M HN 0.093 nan 8.290 nan 0.000 0.405 454 E N -0.608 119.538 120.200 -0.089 0.000 2.481 454 E HA 0.184 4.629 4.350 0.158 0.000 0.198 454 E C 0.967 177.490 176.600 -0.129 0.000 1.027 454 E CA 0.515 56.860 56.400 -0.092 0.000 0.900 454 E CB 0.411 29.992 29.700 -0.197 0.000 0.993 454 E HN 0.605 nan 8.360 nan 0.000 0.482 455 G N 1.951 110.680 108.800 -0.119 0.000 2.182 455 G HA2 -0.279 3.776 3.960 0.158 0.000 0.248 455 G HA3 -0.279 3.776 3.960 0.158 0.000 0.248 455 G C 0.144 174.952 174.900 -0.154 0.000 1.042 455 G CA 0.166 45.208 45.100 -0.096 0.000 0.775 455 G HN 0.252 nan 8.290 nan 0.000 0.501 456 I N 0.380 120.812 120.570 -0.230 0.000 2.412 456 I HA 0.247 4.511 4.170 0.158 0.000 0.296 456 I C 0.318 176.344 176.117 -0.153 0.000 0.987 456 I CA -0.992 60.159 61.300 -0.248 0.000 1.180 456 I CB 1.484 39.256 38.000 -0.380 0.000 1.340 456 I HN 0.062 nan 8.210 nan 0.000 0.455 457 D N 5.245 125.579 120.400 -0.109 0.000 2.433 457 D HA -0.048 4.686 4.640 0.158 0.000 0.274 457 D C 1.223 177.469 176.300 -0.090 0.000 1.344 457 D CA 0.454 54.406 54.000 -0.080 0.000 0.989 457 D CB 1.192 41.959 40.800 -0.055 0.000 1.116 457 D HN 0.791 nan 8.370 nan 0.000 0.533 458 G N 4.592 113.338 108.800 -0.091 0.000 2.440 458 G HA2 -0.323 3.731 3.960 0.158 0.000 0.218 458 G HA3 -0.323 3.731 3.960 0.158 0.000 0.218 458 G C 1.465 176.311 174.900 -0.089 0.000 1.154 458 G CA 1.262 46.302 45.100 -0.100 0.000 0.767 458 G HN 0.535 nan 8.290 nan 0.000 0.552 459 K N 0.923 121.284 120.400 -0.065 0.000 2.243 459 K HA 0.476 4.890 4.320 0.158 0.000 0.201 459 K C 2.298 178.870 176.600 -0.047 0.000 1.051 459 K CA 1.243 57.497 56.287 -0.055 0.000 0.970 459 K CB -0.722 31.753 32.500 -0.042 0.000 0.755 459 K HN 0.185 nan 8.250 nan 0.000 0.465 460 A N 1.342 124.137 122.820 -0.042 0.000 1.930 460 A HA -0.009 4.405 4.320 0.158 0.000 0.217 460 A C 2.141 179.705 177.584 -0.034 0.000 1.175 460 A CA 1.325 53.346 52.037 -0.026 0.000 0.627 460 A CB -0.678 18.310 19.000 -0.019 0.000 0.815 460 A HN 0.284 nan 8.150 nan 0.000 0.443 461 L N -0.065 121.121 121.223 -0.063 0.000 2.083 461 L HA -0.124 4.311 4.340 0.158 0.000 0.209 461 L C 2.419 179.232 176.870 -0.096 0.000 1.083 461 L CA 2.768 57.558 54.840 -0.083 0.000 0.752 461 L CB -0.967 41.015 42.059 -0.128 0.000 0.899 461 L HN 0.373 nan 8.230 nan 0.000 0.433 462 T N -0.752 113.739 114.554 -0.106 0.000 2.708 462 T HA -0.133 4.311 4.350 0.158 0.000 0.266 462 T C 1.738 176.405 174.700 -0.055 0.000 1.037 462 T CA 1.396 63.428 62.100 -0.112 0.000 1.146 462 T CB -0.206 68.601 68.868 -0.101 0.000 0.865 462 T HN 0.291 nan 8.240 nan 0.000 0.435 463 E N 0.997 121.179 120.200 -0.031 0.000 2.085 463 E HA -0.083 4.361 4.350 0.158 0.000 0.194 463 E C 2.531 179.143 176.600 0.021 0.000 0.994 463 E CA 1.151 57.550 56.400 -0.002 0.000 0.801 463 E CB -0.978 28.724 29.700 0.003 0.000 0.743 463 E HN 0.403 nan 8.360 nan 0.000 0.453 464 T N 0.892 115.458 114.554 0.019 0.000 2.720 464 T HA -0.118 4.327 4.350 0.158 0.000 0.268 464 T C 2.034 176.783 174.700 0.080 0.000 1.037 464 T CA 1.413 63.545 62.100 0.053 0.000 1.144 464 T CB -0.205 68.685 68.868 0.037 0.000 0.864 464 T HN -0.019 nan 8.240 nan 0.000 0.444 465 V N 1.355 121.292 119.914 0.039 0.000 2.379 465 V HA -0.085 4.130 4.120 0.158 0.000 0.245 465 V C 2.827 178.995 176.094 0.124 0.000 1.044 465 V CA 1.482 63.835 62.300 0.089 0.000 1.036 465 V CB -1.129 30.694 31.823 0.001 0.000 0.664 465 V HN 0.508 nan 8.190 nan 0.000 0.453 466 A N 0.373 123.232 122.820 0.066 0.000 1.908 466 A HA -0.297 4.118 4.320 0.158 0.000 0.218 466 A C 2.384 180.008 177.584 0.067 0.000 1.181 466 A CA 2.340 54.413 52.037 0.060 0.000 0.627 466 A CB -0.577 18.441 19.000 0.030 0.000 0.818 466 A HN 0.518 nan 8.150 nan 0.000 0.445 467 R N -2.148 118.398 120.500 0.078 0.000 2.075 467 R HA -0.179 4.256 4.340 0.158 0.000 0.232 467 R C 2.087 178.444 176.300 0.096 0.000 1.126 467 R CA 1.830 57.975 56.100 0.075 0.000 0.963 467 R CB -0.555 29.796 30.300 0.084 0.000 0.858 467 R HN 0.584 nan 8.270 nan 0.000 0.435 468 Y N 1.656 121.982 120.300 0.043 0.000 2.181 468 Y HA -0.204 4.444 4.550 0.163 0.000 0.288 468 Y C 1.683 177.611 175.900 0.047 0.000 1.146 468 Y CA 2.016 60.147 58.100 0.052 0.000 1.164 468 Y CB -0.308 38.186 38.460 0.057 0.000 0.982 468 Y HN 0.177 nan 8.280 nan 0.000 0.515 469 N N -0.144 118.560 118.700 0.007 0.000 2.223 469 N HA -0.174 4.660 4.740 0.158 0.000 0.185 469 N C 2.120 177.576 175.510 -0.090 0.000 1.016 469 N CA 1.560 54.582 53.050 -0.046 0.000 0.863 469 N CB -0.644 37.887 38.487 0.072 0.000 0.983 469 N HN 0.567 nan 8.380 nan 0.000 0.429 470 S N 0.188 115.853 115.700 -0.057 0.000 2.414 470 S HA 0.054 4.618 4.470 0.158 0.000 0.227 470 S C 2.008 176.552 174.600 -0.092 0.000 1.022 470 S CA 0.292 58.460 58.200 -0.053 0.000 0.958 470 S CB -0.410 62.778 63.200 -0.020 0.000 0.797 470 S HN 0.218 nan 8.310 nan 0.000 0.493 471 L N 1.107 122.245 121.223 -0.142 0.000 2.056 471 L HA -0.019 4.415 4.340 0.158 0.000 0.207 471 L C 2.721 179.461 176.870 -0.216 0.000 1.078 471 L CA 0.879 55.622 54.840 -0.162 0.000 0.749 471 L CB -0.783 41.180 42.059 -0.161 0.000 0.901 471 L HN 0.222 nan 8.230 nan 0.000 0.433 472 V N 0.078 119.783 119.914 -0.348 0.000 2.287 472 V HA -0.288 3.927 4.120 0.158 0.000 0.248 472 V C 2.657 178.673 176.094 -0.131 0.000 1.053 472 V CA 2.206 64.343 62.300 -0.270 0.000 1.027 472 V CB -0.675 30.982 31.823 -0.277 0.000 0.646 472 V HN 0.581 nan 8.190 nan 0.000 0.447 473 S N 0.115 115.754 115.700 -0.102 0.000 2.383 473 S HA -0.176 4.388 4.470 0.158 0.000 0.227 473 S C 2.024 176.594 174.600 -0.050 0.000 1.026 473 S CA 1.499 59.666 58.200 -0.056 0.000 0.981 473 S CB -0.548 62.631 63.200 -0.035 0.000 0.818 473 S HN 0.562 nan 8.310 nan 0.000 0.472 474 S N 1.115 116.780 115.700 -0.058 0.000 2.402 474 S HA 0.270 4.834 4.470 0.158 0.000 0.229 474 S C 1.832 176.407 174.600 -0.042 0.000 1.021 474 S CA 0.948 59.122 58.200 -0.044 0.000 0.974 474 S CB -0.706 62.468 63.200 -0.044 0.000 0.800 474 S HN 1.051 nan 8.310 nan 0.000 0.484 475 G N 1.216 109.983 108.800 -0.055 0.000 2.179 475 G HA2 -0.192 3.863 3.960 0.158 0.000 0.220 475 G HA3 -0.192 3.863 3.960 0.158 0.000 0.220 475 G C -0.086 174.791 174.900 -0.039 0.000 0.990 475 G CA 0.160 45.234 45.100 -0.043 0.000 0.646 475 G HN 0.603 nan 8.290 nan 0.000 0.517 476 K N 0.604 120.978 120.400 -0.044 0.000 2.513 476 K HA 0.583 4.997 4.320 0.158 0.000 0.251 476 K C -2.075 174.506 176.600 -0.032 0.000 0.939 476 K CA -0.916 55.353 56.287 -0.030 0.000 0.793 476 K CB 2.076 34.562 32.500 -0.023 0.000 1.241 476 K HN 0.029 nan 8.250 nan 0.000 0.431 477 D N 2.939 123.334 120.400 -0.007 0.000 2.411 477 D HA 0.094 4.828 4.640 0.158 0.000 0.225 477 D C 0.595 176.897 176.300 0.003 0.000 1.156 477 D CA -0.267 53.745 54.000 0.020 0.000 0.874 477 D CB 1.087 41.942 40.800 0.093 0.000 1.034 477 D HN 0.610 nan 8.370 nan 0.000 0.502 478 T N 0.013 114.553 114.554 -0.024 0.000 3.100 478 T HA -0.011 4.433 4.350 0.158 0.000 0.253 478 T C 0.920 175.549 174.700 -0.118 0.000 1.118 478 T CA 0.189 62.255 62.100 -0.055 0.000 1.058 478 T CB 0.213 69.051 68.868 -0.050 0.000 0.953 478 T HN 0.144 nan 8.240 nan 0.000 0.515 479 D N 0.937 121.256 120.400 -0.136 0.000 2.144 479 D HA 0.132 4.867 4.640 0.158 0.000 0.207 479 D C 0.848 176.696 176.300 -0.754 0.000 0.970 479 D CA 0.933 54.694 54.000 -0.399 0.000 0.853 479 D CB -0.106 40.546 40.800 -0.247 0.000 1.007 479 D HN 0.527 nan 8.370 nan 0.000 0.469 480 F N -0.073 119.893 119.950 0.027 0.000 2.798 480 F HA 0.218 4.845 4.527 0.167 0.000 0.328 480 F C 0.149 175.954 175.800 0.009 0.000 1.098 480 F CA -0.269 57.737 58.000 0.011 0.000 1.172 480 F CB 0.620 39.614 39.000 -0.012 0.000 1.072 480 F HN -0.295 nan 8.300 nan 0.000 0.555 481 E N 1.292 121.548 120.200 0.093 0.000 2.476 481 E HA -0.286 4.158 4.350 0.158 0.000 0.251 481 E C 0.520 177.170 176.600 0.082 0.000 1.130 481 E CA 0.178 56.616 56.400 0.064 0.000 0.736 481 E CB -0.915 28.806 29.700 0.034 0.000 1.298 481 E HN 0.468 nan 8.360 nan 0.000 0.400 482 R N 1.582 122.153 120.500 0.117 0.000 2.458 482 R HA 0.034 4.468 4.340 0.158 0.000 0.303 482 R C -1.321 175.018 176.300 0.065 0.000 1.013 482 R CA -0.710 55.446 56.100 0.093 0.000 1.026 482 R CB 0.598 30.979 30.300 0.136 0.000 0.948 482 R HN -0.091 nan 8.270 nan 0.000 0.417 483 P HA -0.058 nan 4.420 nan 0.000 0.236 483 P C -0.716 176.598 177.300 0.023 0.000 1.177 483 P CA 0.709 63.824 63.100 0.025 0.000 0.773 483 P CB 0.210 31.919 31.700 0.015 0.000 0.878 484 N N 0.668 119.389 118.700 0.034 0.000 2.461 484 N HA 0.265 5.100 4.740 0.158 0.000 0.284 484 N C -1.352 174.193 175.510 0.058 0.000 1.049 484 N CA -0.430 52.639 53.050 0.032 0.000 0.889 484 N CB 1.412 39.913 38.487 0.023 0.000 1.365 484 N HN -0.123 nan 8.380 nan 0.000 0.499 485 L N 5.613 126.862 121.223 0.044 0.000 2.433 485 L HA 0.429 4.863 4.340 0.158 0.000 0.256 485 L C -1.487 175.408 176.870 0.042 0.000 1.063 485 L CA -1.217 53.658 54.840 0.059 0.000 0.922 485 L CB 1.668 43.708 42.059 -0.033 0.000 1.238 485 L HN 0.408 nan 8.230 nan 0.000 0.466 486 P HA 0.085 nan 4.420 nan 0.000 0.230 486 P C 0.149 177.480 177.300 0.051 0.000 1.168 486 P CA 0.529 63.657 63.100 0.047 0.000 0.793 486 P CB 0.660 32.384 31.700 0.041 0.000 0.851 487 R N -1.104 119.447 120.500 0.085 0.000 2.710 487 R HA 0.693 5.128 4.340 0.158 0.000 0.270 487 R C -1.135 175.244 176.300 0.132 0.000 1.021 487 R CA -0.842 55.312 56.100 0.090 0.000 0.889 487 R CB 1.898 32.258 30.300 0.099 0.000 1.243 487 R HN -0.126 nan 8.270 nan 0.000 0.464 488 A N 2.103 124.988 122.820 0.108 0.000 2.310 488 A HA 0.505 4.919 4.320 0.158 0.000 0.299 488 A C -0.168 177.528 177.584 0.186 0.000 1.147 488 A CA -0.579 51.537 52.037 0.131 0.000 0.818 488 A CB 0.377 19.423 19.000 0.077 0.000 1.096 488 A HN 0.593 nan 8.150 nan 0.000 0.495 489 L N 2.891 124.269 121.223 0.258 0.000 2.389 489 L HA 0.277 4.711 4.340 0.158 0.000 0.265 489 L C 0.652 177.692 176.870 0.282 0.000 1.167 489 L CA 0.089 55.096 54.840 0.278 0.000 1.045 489 L CB -0.743 41.514 42.059 0.330 0.000 1.351 489 L HN 1.019 nan 8.230 nan 0.000 0.419 490 N N 0.407 119.204 118.700 0.163 0.000 2.162 490 N HA 0.046 4.881 4.740 0.158 0.000 0.232 490 N C -0.241 175.283 175.510 0.025 0.000 1.361 490 N CA -0.498 52.633 53.050 0.135 0.000 0.786 490 N CB 0.711 39.274 38.487 0.127 0.000 1.290 490 N HN 0.429 nan 8.380 nan 0.000 0.505 491 E N 1.196 121.379 120.200 -0.028 0.000 2.145 491 E HA 0.455 4.899 4.350 0.158 0.000 0.270 491 E C 0.817 177.339 176.600 -0.130 0.000 0.906 491 E CA 0.034 56.407 56.400 -0.046 0.000 0.761 491 E CB 1.125 30.828 29.700 0.005 0.000 1.116 491 E HN 0.359 nan 8.360 nan 0.000 0.408 492 G N 4.627 113.348 108.800 -0.131 0.000 2.556 492 G HA2 -0.318 3.736 3.960 0.158 0.000 0.283 492 G HA3 -0.318 3.736 3.960 0.158 0.000 0.283 492 G C -0.051 174.652 174.900 -0.328 0.000 1.177 492 G CA 0.073 45.083 45.100 -0.149 0.000 0.978 492 G HN 0.632 nan 8.290 nan 0.000 0.554 493 N N -0.201 118.326 118.700 -0.288 0.000 2.434 493 N HA 0.648 5.483 4.740 0.158 0.000 0.266 493 N C -0.633 174.485 175.510 -0.654 0.000 1.223 493 N CA -0.085 52.707 53.050 -0.430 0.000 0.972 493 N CB 0.433 38.711 38.487 -0.348 0.000 1.207 493 N HN 0.451 nan 8.380 nan 0.000 0.525 494 Y N -0.300 119.789 120.300 -0.352 0.000 2.487 494 Y HA 0.463 5.107 4.550 0.155 0.000 0.337 494 Y C -0.565 174.942 175.900 -0.654 0.000 1.076 494 Y CA -0.502 57.404 58.100 -0.323 0.000 1.115 494 Y CB 1.093 39.435 38.460 -0.197 0.000 1.235 494 Y HN 0.362 nan 8.280 nan 0.000 0.468 495 Y N 0.133 120.250 120.300 -0.306 0.000 2.545 495 Y HA 0.782 5.426 4.550 0.157 0.000 0.348 495 Y C -0.449 175.165 175.900 -0.477 0.000 1.002 495 Y CA -1.373 56.436 58.100 -0.484 0.000 1.039 495 Y CB 2.166 40.067 38.460 -0.933 0.000 1.271 495 Y HN 0.634 nan 8.280 nan 0.000 0.467 496 A N 2.858 125.622 122.820 -0.094 0.000 2.393 496 A HA 0.874 5.289 4.320 0.158 0.000 0.306 496 A C -1.472 176.190 177.584 0.129 0.000 1.050 496 A CA -0.638 51.410 52.037 0.018 0.000 0.724 496 A CB 0.879 19.904 19.000 0.041 0.000 1.248 496 A HN 0.702 nan 8.150 nan 0.000 0.424 497 I N 1.630 122.309 120.570 0.181 0.000 2.439 497 I HA 0.257 4.522 4.170 0.158 0.000 0.285 497 I C 0.063 176.190 176.117 0.017 0.000 1.021 497 I CA -0.286 61.085 61.300 0.117 0.000 1.091 497 I CB 1.940 39.989 38.000 0.083 0.000 1.242 497 I HN 0.829 nan 8.210 nan 0.000 0.439 498 E N 6.681 126.816 120.200 -0.109 0.000 2.299 498 E HA 0.340 4.785 4.350 0.158 0.000 0.272 498 E C -0.984 175.423 176.600 -0.322 0.000 1.043 498 E CA -0.323 55.775 56.400 -0.504 0.000 0.895 498 E CB 0.953 30.330 29.700 -0.537 0.000 1.011 498 E HN 0.481 nan 8.360 nan 0.000 0.432 499 V N 1.182 120.907 119.914 -0.315 0.000 2.962 499 V HA 0.814 5.029 4.120 0.158 0.000 0.313 499 V C -0.396 175.604 176.094 -0.157 0.000 1.099 499 V CA -0.631 61.560 62.300 -0.181 0.000 0.971 499 V CB 1.959 33.717 31.823 -0.109 0.000 1.028 499 V HN 0.621 nan 8.190 nan 0.000 0.430 500 T N 2.802 117.289 114.554 -0.112 0.000 2.853 500 T HA 0.677 5.121 4.350 0.158 0.000 0.311 500 T C -3.159 171.525 174.700 -0.026 0.000 1.307 500 T CA -1.260 60.788 62.100 -0.087 0.000 1.019 500 T CB 2.457 71.239 68.868 -0.145 0.000 1.264 500 T HN 0.735 nan 8.240 nan 0.000 0.497 501 P HA 0.501 nan 4.420 nan 0.000 0.275 501 P C -0.782 176.651 177.300 0.221 0.000 1.228 501 P CA -0.024 63.168 63.100 0.152 0.000 0.786 501 P CB 0.793 32.640 31.700 0.246 0.000 0.927 502 G N 0.843 109.776 108.800 0.221 0.000 2.574 502 G HA2 0.488 4.543 3.960 0.158 0.000 0.299 502 G HA3 0.488 4.543 3.960 0.158 0.000 0.299 502 G C -1.091 173.944 174.900 0.224 0.000 1.298 502 G CA -0.677 44.566 45.100 0.238 0.000 0.952 502 G HN 0.301 nan 8.290 nan 0.000 0.477 503 V N 0.882 120.911 119.914 0.193 0.000 2.529 503 V HA 0.193 4.408 4.120 0.158 0.000 0.292 503 V C 0.853 177.042 176.094 0.158 0.000 1.028 503 V CA 0.574 62.940 62.300 0.109 0.000 1.074 503 V CB 0.908 32.761 31.823 0.049 0.000 0.958 503 V HN 1.000 nan 8.190 nan 0.000 0.481 504 H N 2.794 121.878 119.070 0.024 0.000 2.602 504 H HA 0.309 4.993 4.556 0.212 0.000 0.222 504 H C 0.176 175.542 175.328 0.064 0.000 0.886 504 H CA 0.644 56.729 56.048 0.061 0.000 1.008 504 H CB 0.615 30.460 29.762 0.138 0.000 1.380 504 H HN 0.787 nan 8.280 nan 0.000 0.417 505 H N -0.307 118.659 119.070 -0.174 0.000 3.029 505 H HA 0.431 5.076 4.556 0.148 0.000 0.358 505 H C -1.297 173.881 175.328 -0.249 0.000 1.129 505 H CA -0.252 55.633 56.048 -0.272 0.000 1.230 505 H CB 1.390 30.992 29.762 -0.266 0.000 1.827 505 H HN 0.214 nan 8.280 nan 0.000 0.530 506 T N 3.514 117.688 114.554 -0.635 0.000 2.781 506 T HA 0.194 4.639 4.350 0.158 0.000 0.305 506 T C 0.976 175.558 174.700 -0.196 0.000 1.001 506 T CA -0.856 60.945 62.100 -0.498 0.000 0.950 506 T CB 0.740 68.947 68.868 -1.102 0.000 0.955 506 T HN 0.532 nan 8.240 nan 0.000 0.471 507 M N 2.631 122.292 119.600 0.100 0.000 2.374 507 M HA 0.191 4.766 4.480 0.158 0.000 0.264 507 M C 1.596 177.999 176.300 0.171 0.000 1.067 507 M CA 0.659 56.094 55.300 0.225 0.000 1.103 507 M CB -0.424 32.313 32.600 0.229 0.000 1.402 507 M HN 0.847 nan 8.290 nan 0.000 0.444 508 G N -1.068 107.829 108.800 0.160 0.000 2.547 508 G HA2 0.591 4.645 3.960 0.158 0.000 0.291 508 G HA3 0.591 4.645 3.960 0.158 0.000 0.291 508 G C 0.024 175.008 174.900 0.140 0.000 1.211 508 G CA -0.071 45.125 45.100 0.159 0.000 0.950 508 G HN 0.518 nan 8.290 nan 0.000 0.504 509 G N -2.220 106.638 108.800 0.097 0.000 2.344 509 G HA2 0.421 4.475 3.960 0.158 0.000 0.282 509 G HA3 0.421 4.475 3.960 0.158 0.000 0.282 509 G C -1.011 173.901 174.900 0.019 0.000 1.281 509 G CA -0.164 44.979 45.100 0.071 0.000 0.877 509 G HN 1.062 nan 8.290 nan 0.000 0.494 510 V N 1.604 121.517 119.914 -0.000 0.000 2.673 510 V HA 0.244 4.459 4.120 0.158 0.000 0.303 510 V C 1.220 177.294 176.094 -0.034 0.000 1.046 510 V CA 0.342 62.630 62.300 -0.021 0.000 1.126 510 V CB 1.012 32.820 31.823 -0.025 0.000 0.934 510 V HN 0.601 nan 8.190 nan 0.000 0.487 511 M N 6.088 125.667 119.600 -0.035 0.000 2.217 511 M HA 0.390 4.964 4.480 0.158 0.000 0.352 511 M C -0.313 175.956 176.300 -0.051 0.000 1.376 511 M CA 0.474 55.750 55.300 -0.040 0.000 1.107 511 M CB 0.117 32.698 32.600 -0.031 0.000 1.723 511 M HN 0.672 nan 8.290 nan 0.000 0.461 512 I N -0.297 120.237 120.570 -0.059 0.000 2.892 512 I HA 0.675 4.939 4.170 0.158 0.000 0.306 512 I C -0.707 175.396 176.117 -0.024 0.000 1.078 512 I CA -1.144 60.127 61.300 -0.048 0.000 1.032 512 I CB 1.934 39.904 38.000 -0.050 0.000 1.229 512 I HN 0.522 nan 8.210 nan 0.000 0.435 513 D N 0.595 120.999 120.400 0.005 0.000 2.539 513 D HA 0.207 4.941 4.640 0.158 0.000 0.276 513 D C 1.071 177.428 176.300 0.095 0.000 1.206 513 D CA 0.021 54.042 54.000 0.034 0.000 1.081 513 D CB 0.222 41.036 40.800 0.023 0.000 1.142 513 D HN 0.759 nan 8.370 nan 0.000 0.595 514 T N -3.381 111.236 114.554 0.105 0.000 3.113 514 T HA -0.014 4.430 4.350 0.158 0.000 0.263 514 T C 0.921 175.696 174.700 0.126 0.000 1.143 514 T CA 0.392 62.574 62.100 0.137 0.000 1.090 514 T CB -0.161 68.756 68.868 0.083 0.000 0.922 514 T HN 0.156 nan 8.240 nan 0.000 0.521 515 K N 0.895 121.372 120.400 0.128 0.000 2.397 515 K HA 0.633 5.048 4.320 0.158 0.000 0.202 515 K C 1.226 177.963 176.600 0.227 0.000 1.022 515 K CA 0.254 56.631 56.287 0.149 0.000 1.141 515 K CB -0.132 32.456 32.500 0.147 0.000 0.857 515 K HN 0.453 nan 8.250 nan 0.000 0.514 516 A N 0.848 123.809 122.820 0.235 0.000 2.899 516 A HA -0.243 4.171 4.320 0.158 0.000 0.257 516 A C -0.222 177.475 177.584 0.190 0.000 1.335 516 A CA 0.968 53.159 52.037 0.256 0.000 0.924 516 A CB -2.138 17.062 19.000 0.333 0.000 1.105 516 A HN 0.443 nan 8.150 nan 0.000 0.765 517 E N -0.048 120.175 120.200 0.038 0.000 2.289 517 E HA 0.419 4.864 4.350 0.158 0.000 0.278 517 E C 0.102 176.597 176.600 -0.174 0.000 1.032 517 E CA -0.476 55.773 56.400 -0.251 0.000 0.854 517 E CB 1.399 30.962 29.700 -0.228 0.000 1.046 517 E HN 0.308 nan 8.360 nan 0.000 0.409 518 V N 4.901 124.679 119.914 -0.226 0.000 2.572 518 V HA 0.088 4.303 4.120 0.158 0.000 0.291 518 V C 0.326 176.344 176.094 -0.127 0.000 1.039 518 V CA 0.408 62.625 62.300 -0.139 0.000 1.055 518 V CB 0.492 32.240 31.823 -0.125 0.000 0.969 518 V HN 0.656 nan 8.190 nan 0.000 0.482 519 M N 4.444 123.994 119.600 -0.083 0.000 2.644 519 M HA 0.464 5.039 4.480 0.158 0.000 0.316 519 M C -0.061 176.207 176.300 -0.054 0.000 1.200 519 M CA -0.746 54.515 55.300 -0.066 0.000 0.944 519 M CB 1.981 34.553 32.600 -0.047 0.000 1.691 519 M HN 0.827 nan 8.290 nan 0.000 0.471 520 N N 0.941 119.613 118.700 -0.046 0.000 2.476 520 N HA 0.460 5.294 4.740 0.158 0.000 0.287 520 N C 0.515 176.007 175.510 -0.031 0.000 1.262 520 N CA -0.325 52.702 53.050 -0.039 0.000 0.980 520 N CB 0.094 38.559 38.487 -0.036 0.000 1.163 520 N HN 0.690 nan 8.380 nan 0.000 0.592 521 A N -0.262 122.541 122.820 -0.028 0.000 1.940 521 A HA -0.154 4.261 4.320 0.158 0.000 0.219 521 A C 1.560 179.133 177.584 -0.019 0.000 1.176 521 A CA 1.534 53.558 52.037 -0.023 0.000 0.631 521 A CB -0.667 18.319 19.000 -0.023 0.000 0.814 521 A HN 0.619 nan 8.150 nan 0.000 0.446 522 K N -1.028 119.361 120.400 -0.018 0.000 2.525 522 K HA 0.100 4.514 4.320 0.158 0.000 0.192 522 K C 0.073 176.665 176.600 -0.014 0.000 1.029 522 K CA 0.387 56.665 56.287 -0.015 0.000 1.029 522 K CB -0.036 32.455 32.500 -0.014 0.000 0.814 522 K HN 0.390 nan 8.250 nan 0.000 0.503 523 K N 0.071 120.461 120.400 -0.017 0.000 3.192 523 K HA -0.201 4.213 4.320 0.158 0.000 0.278 523 K C -0.996 175.592 176.600 -0.019 0.000 1.164 523 K CA 0.662 56.939 56.287 -0.017 0.000 0.816 523 K CB -2.015 30.479 32.500 -0.010 0.000 1.256 523 K HN 0.381 nan 8.250 nan 0.000 0.497 524 Q N -0.088 119.698 119.800 -0.023 0.000 2.241 524 Q HA 0.447 4.882 4.340 0.158 0.000 0.254 524 Q C 0.020 175.996 176.000 -0.041 0.000 0.917 524 Q CA -0.949 54.840 55.803 -0.025 0.000 0.919 524 Q CB 1.856 30.581 28.738 -0.021 0.000 1.237 524 Q HN -0.003 nan 8.270 nan 0.000 0.434 525 V N 3.199 123.086 119.914 -0.045 0.000 2.655 525 V HA -0.022 4.193 4.120 0.158 0.000 0.300 525 V C 0.145 176.184 176.094 -0.091 0.000 1.044 525 V CA 0.073 62.324 62.300 -0.080 0.000 1.095 525 V CB 0.417 32.192 31.823 -0.080 0.000 0.952 525 V HN 0.631 nan 8.190 nan 0.000 0.485 526 I N 7.172 127.662 120.570 -0.132 0.000 2.291 526 I HA 0.471 4.736 4.170 0.158 0.000 0.290 526 I C -2.355 173.654 176.117 -0.180 0.000 1.050 526 I CA -2.285 58.943 61.300 -0.120 0.000 1.245 526 I CB 1.135 39.076 38.000 -0.097 0.000 1.405 526 I HN 0.392 nan 8.210 nan 0.000 0.478 527 P HA 0.179 nan 4.420 nan 0.000 0.261 527 P C 0.888 178.038 177.300 -0.250 0.000 1.183 527 P CA 0.923 63.950 63.100 -0.121 0.000 0.761 527 P CB 0.515 32.287 31.700 0.119 0.000 0.785 528 G N 2.409 110.738 108.800 -0.785 0.000 2.199 528 G HA2 -0.236 3.819 3.960 0.158 0.000 0.254 528 G HA3 -0.236 3.819 3.960 0.158 0.000 0.254 528 G C -0.195 174.508 174.900 -0.328 0.000 0.982 528 G CA -0.315 44.399 45.100 -0.643 0.000 0.632 528 G HN 0.569 nan 8.290 nan 0.000 0.529 529 L N 0.829 121.770 121.223 -0.470 0.000 2.287 529 L HA 0.726 5.160 4.340 0.158 0.000 0.287 529 L C -0.422 176.155 176.870 -0.489 0.000 1.022 529 L CA -0.999 53.670 54.840 -0.285 0.000 0.814 529 L CB 0.808 42.758 42.059 -0.182 0.000 1.217 529 L HN 0.150 nan 8.230 nan 0.000 0.420 530 Y N 2.177 122.436 120.300 -0.070 0.000 2.562 530 Y HA 0.727 5.371 4.550 0.157 0.000 0.343 530 Y C 0.593 176.482 175.900 -0.018 0.000 1.025 530 Y CA -0.753 57.322 58.100 -0.042 0.000 1.082 530 Y CB 2.294 40.737 38.460 -0.030 0.000 1.264 530 Y HN 0.520 nan 8.280 nan 0.000 0.478 531 G N 0.183 109.066 108.800 0.138 0.000 2.662 531 G HA2 0.740 4.794 3.960 0.158 0.000 0.302 531 G HA3 0.740 4.794 3.960 0.158 0.000 0.302 531 G C -1.870 173.078 174.900 0.081 0.000 1.389 531 G CA -0.852 44.291 45.100 0.071 0.000 0.998 531 G HN 0.812 nan 8.290 nan 0.000 0.502 532 A N 0.574 123.437 122.820 0.072 0.000 2.488 532 A HA 1.064 5.478 4.320 0.158 0.000 0.295 532 A C 0.291 177.920 177.584 0.075 0.000 1.045 532 A CA 0.388 52.483 52.037 0.096 0.000 0.703 532 A CB 1.375 20.474 19.000 0.165 0.000 1.271 532 A HN 2.691 nan 8.150 nan 0.000 0.400 533 G N 0.758 109.594 108.800 0.059 0.000 2.447 533 G HA2 -0.016 4.038 3.960 0.158 0.000 0.220 533 G HA3 -0.016 4.038 3.960 0.158 0.000 0.220 533 G C 0.515 175.450 174.900 0.060 0.000 1.261 533 G CA 0.386 45.541 45.100 0.092 0.000 1.000 533 G HN 1.198 nan 8.290 nan 0.000 0.515 534 E N -0.871 119.364 120.200 0.058 0.000 2.409 534 E HA 0.044 4.488 4.350 0.158 0.000 0.198 534 E C 2.379 178.952 176.600 -0.045 0.000 1.024 534 E CA 1.331 57.717 56.400 -0.024 0.000 0.861 534 E CB -0.012 29.581 29.700 -0.178 0.000 0.788 534 E HN 0.667 nan 8.360 nan 0.000 0.521 535 V N 1.055 120.965 119.914 -0.006 0.000 2.759 535 V HA -0.103 4.112 4.120 0.158 0.000 0.256 535 V C 1.078 177.175 176.094 0.005 0.000 1.080 535 V CA 1.584 63.890 62.300 0.011 0.000 1.101 535 V CB -0.386 31.448 31.823 0.018 0.000 0.698 535 V HN 0.453 nan 8.190 nan 0.000 0.477 536 T N -1.455 113.085 114.554 -0.023 0.000 2.874 536 T HA 0.643 5.087 4.350 0.158 0.000 0.281 536 T C 0.141 174.821 174.700 -0.033 0.000 0.994 536 T CA 0.002 62.068 62.100 -0.056 0.000 1.015 536 T CB 1.556 70.331 68.868 -0.156 0.000 1.028 536 T HN 0.426 nan 8.240 nan 0.000 0.523 537 G N -1.815 106.963 108.800 -0.038 0.000 2.511 537 G HA2 0.600 4.655 3.960 0.158 0.000 0.318 537 G HA3 0.600 4.655 3.960 0.158 0.000 0.318 537 G C 0.688 175.554 174.900 -0.055 0.000 1.210 537 G CA -0.474 44.625 45.100 -0.003 0.000 0.969 537 G HN 1.775 nan 8.290 nan 0.000 0.484 538 G N -1.429 107.349 108.800 -0.037 0.000 2.254 538 G HA2 -0.259 3.795 3.960 0.158 0.000 0.225 538 G HA3 -0.259 3.795 3.960 0.158 0.000 0.225 538 G C 1.264 176.076 174.900 -0.147 0.000 1.003 538 G CA 0.799 45.858 45.100 -0.068 0.000 0.622 538 G HN 1.202 nan 8.290 nan 0.000 0.507 539 V N 0.204 119.959 119.914 -0.266 0.000 2.323 539 V HA 0.010 4.225 4.120 0.158 0.000 0.244 539 V C 1.961 177.739 176.094 -0.527 0.000 1.041 539 V CA 2.577 64.596 62.300 -0.467 0.000 1.025 539 V CB -0.527 30.829 31.823 -0.778 0.000 0.656 539 V HN 0.595 nan 8.190 nan 0.000 0.451 540 H N -0.650 118.393 119.070 -0.045 0.000 2.586 540 H HA 0.463 5.118 4.556 0.165 0.000 0.273 540 H C 1.543 176.809 175.328 -0.103 0.000 0.997 540 H CA 0.353 56.362 56.048 -0.064 0.000 1.177 540 H CB 0.307 30.047 29.762 -0.036 0.000 1.471 540 H HN 0.493 nan 8.280 nan 0.000 0.538 541 G N 1.408 110.179 108.800 -0.047 0.000 2.634 541 G HA2 -0.450 3.605 3.960 0.158 0.000 0.309 541 G HA3 -0.450 3.605 3.960 0.158 0.000 0.309 541 G C 1.371 176.085 174.900 -0.310 0.000 1.265 541 G CA 0.656 45.663 45.100 -0.153 0.000 0.998 541 G HN 0.520 nan 8.290 nan 0.000 0.551 542 A N 0.033 122.532 122.820 -0.536 0.000 2.178 542 A HA 0.487 4.902 4.320 0.158 0.000 0.211 542 A C 0.963 178.364 177.584 -0.305 0.000 1.157 542 A CA 1.884 53.413 52.037 -0.847 0.000 0.780 542 A CB -0.218 18.289 19.000 -0.821 0.000 0.828 542 A HN 1.830 nan 8.150 nan 0.000 0.476 543 N N -1.164 117.436 118.700 -0.168 0.000 2.777 543 N HA 0.196 5.031 4.740 0.158 0.000 0.260 543 N C -0.969 174.495 175.510 -0.077 0.000 1.113 543 N CA -0.447 52.550 53.050 -0.089 0.000 0.996 543 N CB 0.878 39.312 38.487 -0.087 0.000 1.584 543 N HN 0.231 nan 8.380 nan 0.000 0.573 544 R N 3.504 123.944 120.500 -0.099 0.000 2.543 544 R HA 0.384 4.819 4.340 0.158 0.000 0.277 544 R C -0.383 175.817 176.300 -0.166 0.000 1.074 544 R CA -0.311 55.678 56.100 -0.185 0.000 1.076 544 R CB 0.532 30.518 30.300 -0.524 0.000 0.993 544 R HN 0.551 nan 8.270 nan 0.000 0.459 545 L N 2.772 123.924 121.223 -0.120 0.000 2.395 545 L HA 0.275 4.709 4.340 0.158 0.000 0.269 545 L C 1.023 177.827 176.870 -0.111 0.000 1.133 545 L CA -0.443 54.342 54.840 -0.092 0.000 0.812 545 L CB 1.181 43.215 42.059 -0.041 0.000 1.125 545 L HN 0.829 nan 8.230 nan 0.000 0.452 546 G N 0.558 109.302 108.800 -0.093 0.000 2.380 546 G HA2 0.350 4.404 3.960 0.158 0.000 0.242 546 G HA3 0.350 4.404 3.960 0.158 0.000 0.242 546 G C 0.922 175.808 174.900 -0.023 0.000 1.298 546 G CA 0.481 45.541 45.100 -0.067 0.000 0.878 546 G HN 1.049 nan 8.290 nan 0.000 0.542 547 G N 2.231 111.030 108.800 -0.002 0.000 2.217 547 G HA2 -0.307 3.747 3.960 0.158 0.000 0.246 547 G HA3 -0.307 3.747 3.960 0.158 0.000 0.246 547 G C 1.206 176.133 174.900 0.046 0.000 0.990 547 G CA 0.614 45.738 45.100 0.041 0.000 0.627 547 G HN 0.669 nan 8.290 nan 0.000 0.522 548 N N 0.674 119.373 118.700 -0.002 0.000 2.446 548 N HA 0.330 5.165 4.740 0.158 0.000 0.179 548 N C 2.351 177.903 175.510 0.069 0.000 1.054 548 N CA 1.566 54.648 53.050 0.053 0.000 0.905 548 N CB -0.260 38.265 38.487 0.064 0.000 0.973 548 N HN 0.712 nan 8.380 nan 0.000 0.448 549 A N 0.639 123.413 122.820 -0.077 0.000 1.898 549 A HA 0.015 4.430 4.320 0.158 0.000 0.214 549 A C 1.899 179.555 177.584 0.119 0.000 1.183 549 A CA 0.631 52.661 52.037 -0.012 0.000 0.622 549 A CB -0.263 18.672 19.000 -0.108 0.000 0.824 549 A HN 0.092 nan 8.150 nan 0.000 0.444 550 I N 0.122 120.755 120.570 0.105 0.000 2.286 550 I HA -0.160 4.105 4.170 0.158 0.000 0.248 550 I C 2.677 178.888 176.117 0.156 0.000 1.115 550 I CA 1.774 63.155 61.300 0.135 0.000 1.392 550 I CB -1.411 36.663 38.000 0.123 0.000 1.065 550 I HN 0.387 nan 8.210 nan 0.000 0.418 551 S N 0.738 116.529 115.700 0.152 0.000 2.348 551 S HA -0.245 4.320 4.470 0.158 0.000 0.221 551 S C 1.945 176.668 174.600 0.204 0.000 1.033 551 S CA 1.979 60.274 58.200 0.158 0.000 1.010 551 S CB -0.281 63.006 63.200 0.145 0.000 0.891 551 S HN 0.508 nan 8.310 nan 0.000 0.442 552 D N 1.715 122.279 120.400 0.273 0.000 2.106 552 D HA -0.166 4.568 4.640 0.158 0.000 0.191 552 D C 2.023 178.546 176.300 0.371 0.000 0.997 552 D CA 2.093 56.330 54.000 0.394 0.000 0.834 552 D CB -0.691 40.368 40.800 0.432 0.000 0.956 552 D HN 0.677 nan 8.370 nan 0.000 0.448 553 I N -1.833 118.900 120.570 0.272 0.000 2.394 553 I HA -0.181 4.084 4.170 0.158 0.000 0.251 553 I C 1.979 178.237 176.117 0.235 0.000 1.136 553 I CA 0.701 62.146 61.300 0.243 0.000 1.425 553 I CB -0.421 37.698 38.000 0.198 0.000 1.079 553 I HN -0.063 nan 8.210 nan 0.000 0.425 554 I N 1.955 122.658 120.570 0.221 0.000 2.163 554 I HA -0.181 4.084 4.170 0.158 0.000 0.240 554 I C 2.718 178.910 176.117 0.124 0.000 1.081 554 I CA 1.636 63.074 61.300 0.230 0.000 1.353 554 I CB -1.864 36.287 38.000 0.251 0.000 1.054 554 I HN 0.267 nan 8.210 nan 0.000 0.407 555 T N 1.265 115.862 114.554 0.071 0.000 2.652 555 T HA -0.172 4.273 4.350 0.158 0.000 0.267 555 T C 1.824 176.396 174.700 -0.212 0.000 1.039 555 T CA 1.736 63.771 62.100 -0.109 0.000 1.153 555 T CB -0.354 68.400 68.868 -0.190 0.000 0.863 555 T HN 0.101 nan 8.240 nan 0.000 0.428 556 F N 0.884 120.835 119.950 0.001 0.000 2.234 556 F HA 0.203 4.825 4.527 0.158 0.000 0.296 556 F C 2.591 178.399 175.800 0.013 0.000 1.089 556 F CA 0.603 58.600 58.000 -0.006 0.000 1.343 556 F CB -0.833 38.173 39.000 0.009 0.000 1.040 556 F HN 0.204 nan 8.300 nan 0.000 0.498 557 G N -0.129 108.795 108.800 0.207 0.000 2.421 557 G HA2 -0.280 3.775 3.960 0.158 0.000 0.216 557 G HA3 -0.280 3.775 3.960 0.158 0.000 0.216 557 G C 1.777 176.717 174.900 0.066 0.000 1.171 557 G CA 0.798 45.989 45.100 0.152 0.000 0.775 557 G HN 0.223 nan 8.290 nan 0.000 0.543 558 R N -0.180 120.304 120.500 -0.025 0.000 2.083 558 R HA -0.001 4.434 4.340 0.158 0.000 0.237 558 R C 2.411 178.598 176.300 -0.189 0.000 1.137 558 R CA 1.310 57.269 56.100 -0.236 0.000 0.951 558 R CB -0.398 29.490 30.300 -0.687 0.000 0.851 558 R HN 0.357 nan 8.270 nan 0.000 0.434 559 L N 0.549 121.685 121.223 -0.144 0.000 2.056 559 L HA -0.074 4.360 4.340 0.158 0.000 0.207 559 L C 2.194 179.028 176.870 -0.059 0.000 1.078 559 L CA 2.224 57.003 54.840 -0.102 0.000 0.749 559 L CB -1.206 40.776 42.059 -0.127 0.000 0.901 559 L HN 0.334 nan 8.230 nan 0.000 0.433 560 A N 0.111 122.926 122.820 -0.007 0.000 1.902 560 A HA -0.127 4.287 4.320 0.158 0.000 0.217 560 A C 2.359 179.812 177.584 -0.218 0.000 1.181 560 A CA 1.629 53.627 52.037 -0.066 0.000 0.623 560 A CB -1.334 17.695 19.000 0.048 0.000 0.818 560 A HN 0.532 nan 8.150 nan 0.000 0.443 561 G N -0.143 108.592 108.800 -0.109 0.000 2.422 561 G HA2 -0.183 3.871 3.960 0.158 0.000 0.218 561 G HA3 -0.183 3.871 3.960 0.158 0.000 0.218 561 G C 1.394 176.227 174.900 -0.112 0.000 1.146 561 G CA 0.943 45.986 45.100 -0.096 0.000 0.769 561 G HN 0.711 nan 8.290 nan 0.000 0.547 562 E N 0.551 120.688 120.200 -0.104 0.000 2.072 562 E HA -0.078 4.366 4.350 0.158 0.000 0.190 562 E C 2.252 178.800 176.600 -0.087 0.000 0.982 562 E CA 0.795 57.147 56.400 -0.079 0.000 0.803 562 E CB -0.160 29.496 29.700 -0.074 0.000 0.755 562 E HN 0.339 nan 8.360 nan 0.000 0.453 563 E N 1.083 121.205 120.200 -0.131 0.000 2.077 563 E HA -0.138 4.307 4.350 0.158 0.000 0.193 563 E C 2.141 178.613 176.600 -0.213 0.000 0.989 563 E CA 1.039 57.378 56.400 -0.101 0.000 0.800 563 E CB -0.170 29.519 29.700 -0.020 0.000 0.746 563 E HN 0.255 nan 8.360 nan 0.000 0.452 564 A N 1.531 124.007 122.820 -0.573 0.000 1.930 564 A HA -0.047 4.367 4.320 0.158 0.000 0.217 564 A C 2.429 179.990 177.584 -0.038 0.000 1.175 564 A CA 1.804 53.558 52.037 -0.472 0.000 0.627 564 A CB -0.487 18.184 19.000 -0.549 0.000 0.815 564 A HN 0.261 nan 8.150 nan 0.000 0.443 565 A N -0.171 122.619 122.820 -0.050 0.000 1.902 565 A HA -0.174 4.240 4.320 0.158 0.000 0.217 565 A C 2.108 179.723 177.584 0.051 0.000 1.181 565 A CA 2.003 54.051 52.037 0.018 0.000 0.623 565 A CB -0.394 18.608 19.000 0.004 0.000 0.818 565 A HN 0.519 nan 8.150 nan 0.000 0.443 566 K N -1.850 118.581 120.400 0.052 0.000 2.103 566 K HA -0.091 4.323 4.320 0.158 0.000 0.204 566 K C 1.882 178.550 176.600 0.114 0.000 1.052 566 K CA 1.392 57.720 56.287 0.068 0.000 0.945 566 K CB -0.369 32.167 32.500 0.060 0.000 0.722 566 K HN 0.605 nan 8.250 nan 0.000 0.443 567 Y N 1.413 121.744 120.300 0.051 0.000 2.207 567 Y HA -0.288 4.357 4.550 0.158 0.000 0.287 567 Y C 0.665 176.610 175.900 0.075 0.000 1.156 567 Y CA 1.359 59.518 58.100 0.098 0.000 1.182 567 Y CB 0.184 38.764 38.460 0.199 0.000 0.979 567 Y HN 0.176 nan 8.280 nan 0.000 0.521 568 S N 0.000 115.780 115.700 0.133 0.000 2.498 568 S HA 0.000 4.564 4.470 0.158 0.000 0.327 568 S CA 0.000 58.243 58.200 0.073 0.000 1.107 568 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 568 S HN 0.000 nan 8.310 nan 0.000 0.517