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 1kss_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADNLAEFHVQ NQECDSCHTP DGELSNDSLT YENTQCVSCH GTLAEVAETT DATA SEQUENCE KHEHYNAHAS HFPGEVACTS CHSAHEKSMV YCDSCHSFDF NMPYAKKWLR DATA SEQUENCE DEPTIAELAK DKSERQAALA SAPHDTVDVV VVGSGGAGFS AAISATDSGA DATA SEQUENCE KVILIEKEPV IGGNAKLAAG GMNAAWTDQQ KAKKITDSPE LMFEDTMKGG DATA SEQUENCE QNINDPALVK VLSSHSKDSV DWMTAMGADL TDVGMMGGAS VNRAHRPTGG DATA SEQUENCE AGVGAHVVQV LYDNAVKRNI DLRMNTRGIE VLKDDKGTVK GILVKGMYKG DATA SEQUENCE YYWVKADAVI LATGGFAKNN ERVAKLDPSL KGFISTNQPG AVGDGLDVAE DATA SEQUENCE NAGGALKDMQ YIQAHPTLSV KGGVMVTEAV RGNGAILVNR EGKRFVNEIT DATA SEQUENCE TRDKASAAIL AQTGKSAYLI FDDSVRKSLS KIDKYIGLGV APTADSLVKL DATA SEQUENCE GKMEGIDGKA LTETVARYNS LVSSGKDTDF ERPNLPRALN EGNYYAIEVT DATA SEQUENCE PGVHATMGGV 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 0.000 177.728 177.584 0.241 0.000 1.274 1 A CA 0.000 52.170 52.037 0.221 0.000 0.836 1 A CB 0.000 19.142 19.000 0.236 0.000 0.831 2 D N 0.137 120.603 120.400 0.109 0.000 2.366 2 D HA 0.178 4.818 4.640 -0.000 0.000 0.205 2 D C 0.325 176.628 176.300 0.005 0.000 1.022 2 D CA 1.511 55.580 54.000 0.116 0.000 0.868 2 D CB 0.164 41.013 40.800 0.083 0.000 0.953 2 D HN 0.711 nan 8.370 nan 0.000 0.514 3 N N -1.262 117.266 118.700 -0.288 0.000 2.825 3 N HA 0.152 4.892 4.740 -0.000 0.000 0.253 3 N C 0.018 174.990 175.510 -0.897 0.000 1.426 3 N CA -0.771 51.967 53.050 -0.520 0.000 0.851 3 N CB 1.147 39.545 38.487 -0.148 0.000 1.470 3 N HN -0.202 nan 8.380 nan 0.000 0.517 4 L N 0.201 121.007 121.223 -0.694 0.000 2.083 4 L HA 0.197 4.537 4.340 -0.000 0.000 0.209 4 L C 2.130 179.025 176.870 0.042 0.000 1.083 4 L CA 2.342 57.000 54.840 -0.304 0.000 0.752 4 L CB -1.023 41.050 42.059 0.024 0.000 0.899 4 L HN 0.863 nan 8.230 nan 0.000 0.433 5 A N -0.872 121.889 122.820 -0.098 0.000 1.902 5 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 5 A C 2.315 179.943 177.584 0.073 0.000 1.181 5 A CA 1.756 53.755 52.037 -0.063 0.000 0.623 5 A CB -0.736 18.029 19.000 -0.391 0.000 0.818 5 A HN 0.605 nan 8.150 nan 0.000 0.443 6 E N -1.155 119.062 120.200 0.028 0.000 2.085 6 E HA -0.241 4.108 4.350 -0.000 0.000 0.194 6 E C 1.799 178.441 176.600 0.070 0.000 0.994 6 E CA 1.517 57.946 56.400 0.048 0.000 0.801 6 E CB -0.309 29.404 29.700 0.021 0.000 0.743 6 E HN 0.604 nan 8.360 nan 0.000 0.453 7 F N 0.920 120.829 119.950 -0.069 0.000 2.095 7 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 7 F C 2.071 177.842 175.800 -0.049 0.000 1.104 7 F CA 2.400 60.376 58.000 -0.040 0.000 1.232 7 F CB -0.356 38.628 39.000 -0.027 0.000 0.987 7 F HN 0.133 nan 8.300 nan 0.000 0.475 8 H N -0.726 118.435 119.070 0.153 0.000 2.389 8 H HA -0.088 4.468 4.556 -0.000 0.000 0.299 8 H C 2.255 177.559 175.328 -0.040 0.000 1.081 8 H CA 2.025 58.109 56.048 0.060 0.000 1.345 8 H CB -0.539 29.302 29.762 0.131 0.000 1.393 8 H HN 0.295 nan 8.280 nan 0.000 0.520 9 V N -0.914 119.059 119.914 0.098 0.000 3.305 9 V HA -0.135 3.985 4.120 -0.000 0.000 0.269 9 V C 1.496 177.582 176.094 -0.013 0.000 1.157 9 V CA 1.017 63.349 62.300 0.053 0.000 1.157 9 V CB -0.371 31.497 31.823 0.075 0.000 0.772 9 V HN 0.384 nan 8.190 nan 0.000 0.498 10 Q N 1.039 120.787 119.800 -0.087 0.000 2.170 10 Q HA -0.109 4.231 4.340 -0.000 0.000 0.203 10 Q C 1.300 177.242 176.000 -0.097 0.000 0.976 10 Q CA 1.935 57.670 55.803 -0.114 0.000 0.858 10 Q CB -0.140 28.473 28.738 -0.208 0.000 0.907 10 Q HN 0.733 nan 8.270 nan 0.000 0.433 11 N N -0.876 117.764 118.700 -0.100 0.000 2.184 11 N HA 0.132 4.871 4.740 -0.000 0.000 0.234 11 N C -1.176 174.322 175.510 -0.019 0.000 1.282 11 N CA 0.034 53.045 53.050 -0.065 0.000 0.877 11 N CB 1.028 39.459 38.487 -0.094 0.000 1.184 11 N HN 0.039 nan 8.380 nan 0.000 0.510 12 Q N -0.362 119.444 119.800 0.009 0.000 2.456 12 Q HA 0.359 4.699 4.340 -0.000 0.000 0.283 12 Q C -0.921 175.107 176.000 0.047 0.000 1.084 12 Q CA -0.881 54.946 55.803 0.039 0.000 0.801 12 Q CB 2.037 30.823 28.738 0.079 0.000 1.434 12 Q HN 0.052 nan 8.270 nan 0.000 0.419 13 E N 0.080 120.309 120.200 0.049 0.000 2.314 13 E HA 0.118 4.468 4.350 -0.000 0.000 0.262 13 E C 0.540 177.190 176.600 0.084 0.000 1.093 13 E CA -0.121 56.313 56.400 0.055 0.000 0.908 13 E CB 1.016 30.744 29.700 0.046 0.000 1.091 13 E HN 0.753 nan 8.360 nan 0.000 0.425 14 C N 0.664 120.022 119.300 0.096 0.000 2.413 14 C HA -0.174 4.286 4.460 -0.000 0.000 0.276 14 C C 1.743 176.848 174.990 0.193 0.000 1.248 14 C CA 1.183 60.295 59.018 0.157 0.000 1.742 14 C CB -0.960 26.846 27.740 0.109 0.000 2.017 14 C HN 0.803 nan 8.230 nan 0.000 0.481 15 D N 1.712 122.192 120.400 0.135 0.000 2.392 15 D HA -0.084 4.556 4.640 -0.000 0.000 0.228 15 D C 1.705 178.080 176.300 0.124 0.000 1.003 15 D CA 1.207 55.292 54.000 0.142 0.000 0.917 15 D CB -0.631 40.228 40.800 0.098 0.000 0.890 15 D HN 0.620 nan 8.370 nan 0.000 0.532 16 S N -1.087 114.667 115.700 0.091 0.000 2.402 16 S HA -0.137 4.333 4.470 -0.000 0.000 0.229 16 S C 1.903 176.515 174.600 0.020 0.000 1.021 16 S CA 0.771 59.001 58.200 0.049 0.000 0.974 16 S CB -0.636 62.586 63.200 0.036 0.000 0.800 16 S HN 0.439 nan 8.310 nan 0.000 0.484 17 C N 0.209 119.520 119.300 0.018 0.000 2.964 17 C HA 0.434 4.894 4.460 -0.000 0.000 0.358 17 C C 0.990 175.961 174.990 -0.032 0.000 1.289 17 C CA -0.622 58.348 59.018 -0.080 0.000 1.856 17 C CB -0.729 26.876 27.740 -0.225 0.000 2.488 17 C HN 0.578 nan 8.230 nan 0.000 0.604 18 H N 1.312 120.474 119.070 0.153 0.000 2.508 18 H HA 0.309 4.865 4.556 -0.000 0.000 0.344 18 H C 0.418 175.811 175.328 0.107 0.000 1.192 18 H CA 0.578 56.710 56.048 0.140 0.000 1.290 18 H CB 1.123 30.922 29.762 0.061 0.000 1.571 18 H HN 0.285 nan 8.280 nan 0.000 0.555 19 T N -0.787 113.760 114.554 -0.012 0.000 2.701 19 T HA 0.029 4.379 4.350 -0.000 0.000 0.303 19 T C -1.511 173.137 174.700 -0.088 0.000 1.030 19 T CA -1.290 60.606 62.100 -0.341 0.000 1.010 19 T CB 0.325 68.920 68.868 -0.455 0.000 1.007 19 T HN 0.298 nan 8.240 nan 0.000 0.532 20 P HA 0.046 nan 4.420 nan 0.000 0.216 20 P C 1.364 178.642 177.300 -0.037 0.000 1.153 20 P CA 1.838 64.915 63.100 -0.038 0.000 0.858 20 P CB -0.479 31.198 31.700 -0.039 0.000 0.789 21 D N -2.345 118.023 120.400 -0.054 0.000 2.349 21 D HA 0.277 4.917 4.640 -0.000 0.000 0.215 21 D C 1.534 177.798 176.300 -0.060 0.000 1.016 21 D CA 0.804 54.775 54.000 -0.048 0.000 0.870 21 D CB -0.660 nan 40.800 nan 0.000 0.917 21 D HN 0.250 nan 8.370 nan 0.000 0.524 22 G N -0.470 108.292 108.800 -0.063 0.000 2.195 22 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.246 22 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.246 22 G C 0.484 175.342 174.900 -0.069 0.000 0.984 22 G CA 0.773 45.806 45.100 -0.112 0.000 0.633 22 G HN 0.908 nan 8.290 nan 0.000 0.525 23 E N 0.342 120.521 120.200 -0.035 0.000 2.398 23 E HA 0.520 4.870 4.350 -0.000 0.000 0.263 23 E C 1.060 177.685 176.600 0.042 0.000 1.046 23 E CA -0.356 56.042 56.400 -0.004 0.000 0.908 23 E CB 0.457 30.149 29.700 -0.014 0.000 0.963 23 E HN 0.605 nan 8.360 nan 0.000 0.431 24 L N 3.918 125.182 121.223 0.069 0.000 2.416 24 L HA 0.120 4.460 4.340 -0.000 0.000 0.272 24 L C 2.254 179.144 176.870 0.034 0.000 1.161 24 L CA 0.424 55.309 54.840 0.076 0.000 0.845 24 L CB 0.968 43.075 42.059 0.079 0.000 1.119 24 L HN 0.911 nan 8.230 nan 0.000 0.464 25 S N 2.457 118.173 115.700 0.025 0.000 2.359 25 S HA -0.140 4.329 4.470 -0.000 0.000 0.224 25 S C 0.506 175.124 174.600 0.030 0.000 1.035 25 S CA 1.318 59.530 58.200 0.020 0.000 1.018 25 S CB -0.361 62.881 63.200 0.070 0.000 0.876 25 S HN 0.936 nan 8.310 nan 0.000 0.448 26 N N -1.385 117.339 118.700 0.040 0.000 3.465 26 N HA 0.220 4.960 4.740 -0.000 0.000 0.244 26 N C -1.096 174.468 175.510 0.089 0.000 1.454 26 N CA -0.230 52.849 53.050 0.048 0.000 0.865 26 N CB -0.242 38.274 38.487 0.048 0.000 1.439 26 N HN -0.153 nan 8.380 nan 0.000 0.480 27 D N -0.483 119.996 120.400 0.130 0.000 2.350 27 D HA -0.007 4.633 4.640 -0.000 0.000 0.216 27 D C 0.344 176.780 176.300 0.227 0.000 0.968 27 D CA 1.017 55.162 54.000 0.241 0.000 0.894 27 D CB -0.055 40.871 40.800 0.209 0.000 0.909 27 D HN 0.496 nan 8.370 nan 0.000 0.520 28 S N -0.047 115.731 115.700 0.131 0.000 2.558 28 S HA 0.100 4.570 4.470 -0.000 0.000 0.217 28 S C 1.119 175.746 174.600 0.045 0.000 0.975 28 S CA -0.183 58.081 58.200 0.106 0.000 0.912 28 S CB 0.347 63.602 63.200 0.093 0.000 0.776 28 S HN 0.290 nan 8.310 nan 0.000 0.526 29 L N 1.674 122.895 121.223 -0.003 0.000 3.660 29 L HA -0.259 4.081 4.340 -0.000 0.000 0.440 29 L C 1.202 178.071 176.870 -0.002 0.000 1.262 29 L CA 0.088 54.890 54.840 -0.064 0.000 0.837 29 L CB -2.492 39.444 42.059 -0.205 0.000 1.689 29 L HN 0.250 nan 8.230 nan 0.000 0.890 30 T N -1.581 112.999 114.554 0.044 0.000 2.674 30 T HA -0.245 4.105 4.350 -0.000 0.000 0.265 30 T C 1.444 176.176 174.700 0.054 0.000 1.039 30 T CA 2.075 64.206 62.100 0.053 0.000 1.150 30 T CB -0.183 68.728 68.868 0.072 0.000 0.864 30 T HN 0.602 nan 8.240 nan 0.000 0.427 31 Y N 2.057 122.343 120.300 -0.023 0.000 2.181 31 Y HA -0.164 4.386 4.550 -0.000 0.000 0.288 31 Y C 2.303 178.170 175.900 -0.054 0.000 1.146 31 Y CA 1.609 59.693 58.100 -0.028 0.000 1.164 31 Y CB -0.193 38.256 38.460 -0.018 0.000 0.982 31 Y HN 0.204 nan 8.280 nan 0.000 0.515 32 E N 0.131 120.376 120.200 0.075 0.000 2.077 32 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 32 E C 1.939 178.464 176.600 -0.124 0.000 0.989 32 E CA 1.465 57.831 56.400 -0.056 0.000 0.800 32 E CB -0.329 29.314 29.700 -0.094 0.000 0.746 32 E HN 0.472 nan 8.360 nan 0.000 0.452 33 N N -0.111 118.534 118.700 -0.090 0.000 2.244 33 N HA -0.086 4.654 4.740 -0.000 0.000 0.183 33 N C 1.539 176.993 175.510 -0.094 0.000 1.016 33 N CA 1.303 54.307 53.050 -0.076 0.000 0.866 33 N CB -0.115 38.350 38.487 -0.036 0.000 0.980 33 N HN 0.169 nan 8.380 nan 0.000 0.430 34 T N 1.733 116.207 114.554 -0.134 0.000 2.833 34 T HA -0.089 4.261 4.350 -0.000 0.000 0.269 34 T C 1.816 176.398 174.700 -0.197 0.000 1.054 34 T CA 0.983 62.985 62.100 -0.164 0.000 1.135 34 T CB 0.026 68.765 68.868 -0.216 0.000 0.869 34 T HN 0.225 nan 8.240 nan 0.000 0.466 35 Q N 0.543 120.191 119.800 -0.253 0.000 2.083 35 Q HA -0.011 4.328 4.340 -0.000 0.000 0.198 35 Q C 2.799 178.732 176.000 -0.112 0.000 0.969 35 Q CA 0.937 56.616 55.803 -0.206 0.000 0.838 35 Q CB -1.295 27.311 28.738 -0.221 0.000 0.900 35 Q HN 0.594 nan 8.270 nan 0.000 0.436 36 C N 0.219 119.466 119.300 -0.088 0.000 2.398 36 C HA -0.100 4.360 4.460 -0.000 0.000 0.276 36 C C 2.851 177.867 174.990 0.043 0.000 1.222 36 C CA 0.669 59.685 59.018 -0.003 0.000 1.746 36 C CB -1.252 26.465 27.740 -0.039 0.000 2.039 36 C HN 0.245 nan 8.230 nan 0.000 0.470 37 V N 2.149 122.054 119.914 -0.016 0.000 2.407 37 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 37 V C 2.734 178.812 176.094 -0.027 0.000 1.055 37 V CA 2.399 64.693 62.300 -0.011 0.000 1.049 37 V CB -0.958 30.848 31.823 -0.029 0.000 0.662 37 V HN 0.800 nan 8.190 nan 0.000 0.455 38 S N -0.948 114.718 115.700 -0.057 0.000 2.400 38 S HA -0.250 4.220 4.470 -0.000 0.000 0.232 38 S C 1.864 176.420 174.600 -0.073 0.000 1.025 38 S CA 1.956 60.115 58.200 -0.067 0.000 0.993 38 S CB -0.872 62.276 63.200 -0.087 0.000 0.808 38 S HN 0.594 nan 8.310 nan 0.000 0.478 39 C N 0.257 119.502 119.300 -0.092 0.000 2.525 39 C HA 0.341 4.801 4.460 -0.000 0.000 0.291 39 C C 2.456 177.290 174.990 -0.260 0.000 1.351 39 C CA 0.031 58.939 59.018 -0.183 0.000 1.771 39 C CB -1.064 26.529 27.740 -0.246 0.000 2.177 39 C HN 0.665 nan 8.230 nan 0.000 0.510 40 H N 0.238 119.279 119.070 -0.048 0.000 2.595 40 H HA 0.307 4.863 4.556 -0.000 0.000 0.265 40 H C 1.400 176.684 175.328 -0.073 0.000 0.953 40 H CA 1.320 57.331 56.048 -0.062 0.000 1.197 40 H CB 0.328 30.040 29.762 -0.084 0.000 1.438 40 H HN 0.561 nan 8.280 nan 0.000 0.531 41 G N 0.946 109.766 108.800 0.034 0.000 2.603 41 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.686 41 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.686 41 G C 0.239 175.133 174.900 -0.010 0.000 1.286 41 G CA -0.325 44.773 45.100 -0.003 0.000 0.871 41 G HN 0.381 nan 8.290 nan 0.000 0.568 42 T N -1.469 113.074 114.554 -0.019 0.000 2.726 42 T HA 0.444 4.794 4.350 -0.000 0.000 0.294 42 T C 1.853 176.534 174.700 -0.031 0.000 1.013 42 T CA 0.556 62.646 62.100 -0.017 0.000 0.996 42 T CB 0.973 69.836 68.868 -0.010 0.000 1.016 42 T HN 1.604 nan 8.240 nan 0.000 0.529 43 L N 1.202 122.416 121.223 -0.016 0.000 2.079 43 L HA 0.038 4.378 4.340 -0.000 0.000 0.210 43 L C 2.791 179.649 176.870 -0.020 0.000 1.081 43 L CA 2.349 57.181 54.840 -0.012 0.000 0.752 43 L CB -1.336 40.742 42.059 0.031 0.000 0.896 43 L HN 0.935 nan 8.230 nan 0.000 0.433 44 A N -1.232 121.582 122.820 -0.011 0.000 1.969 44 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 44 A C 2.161 179.727 177.584 -0.031 0.000 1.169 44 A CA 1.628 53.658 52.037 -0.011 0.000 0.635 44 A CB -0.495 18.503 19.000 -0.005 0.000 0.810 44 A HN 0.595 nan 8.150 nan 0.000 0.445 45 E N -0.439 119.737 120.200 -0.040 0.000 2.107 45 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 45 E C 1.927 178.480 176.600 -0.078 0.000 0.982 45 E CA 1.096 57.467 56.400 -0.047 0.000 0.809 45 E CB -0.164 29.514 29.700 -0.036 0.000 0.756 45 E HN 0.394 nan 8.360 nan 0.000 0.459 46 V N 1.414 121.250 119.914 -0.130 0.000 2.358 46 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 46 V C 2.333 178.288 176.094 -0.231 0.000 1.047 46 V CA 1.750 63.901 62.300 -0.249 0.000 1.035 46 V CB -0.675 30.863 31.823 -0.475 0.000 0.658 46 V HN 0.309 nan 8.190 nan 0.000 0.452 47 A N 0.131 122.874 122.820 -0.130 0.000 1.978 47 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 47 A C 2.309 179.873 177.584 -0.033 0.000 1.170 47 A CA 2.202 54.234 52.037 -0.008 0.000 0.636 47 A CB -0.719 18.302 19.000 0.035 0.000 0.810 47 A HN 0.657 nan 8.150 nan 0.000 0.448 48 E N -0.541 119.628 120.200 -0.051 0.000 2.265 48 E HA -0.155 4.195 4.350 -0.000 0.000 0.196 48 E C 1.894 178.457 176.600 -0.063 0.000 0.996 48 E CA 1.983 58.352 56.400 -0.052 0.000 0.832 48 E CB -1.424 28.248 29.700 -0.046 0.000 0.756 48 E HN 0.952 nan 8.360 nan 0.000 0.491 49 T N -3.076 111.437 114.554 -0.068 0.000 3.060 49 T HA 0.061 4.411 4.350 -0.000 0.000 0.249 49 T C 1.416 176.072 174.700 -0.073 0.000 1.079 49 T CA 1.100 63.159 62.100 -0.069 0.000 1.013 49 T CB 0.038 68.867 68.868 -0.065 0.000 0.975 49 T HN 0.447 nan 8.240 nan 0.000 0.518 50 T N -0.704 113.817 114.554 -0.056 0.000 3.415 50 T HA 0.430 4.780 4.350 -0.000 0.000 0.282 50 T C -0.205 174.402 174.700 -0.154 0.000 1.007 50 T CA -0.837 61.229 62.100 -0.057 0.000 0.958 50 T CB -0.167 68.785 68.868 0.140 0.000 1.171 50 T HN 0.232 nan 8.240 nan 0.000 0.500 51 K N 2.007 122.283 120.400 -0.207 0.000 2.298 51 K HA 0.372 4.692 4.320 -0.000 0.000 0.280 51 K C -0.024 176.302 176.600 -0.457 0.000 1.032 51 K CA -0.499 55.641 56.287 -0.244 0.000 0.958 51 K CB 0.550 32.950 32.500 -0.166 0.000 0.978 51 K HN 0.443 nan 8.250 nan 0.000 0.472 52 H N 1.003 119.865 119.070 -0.346 0.000 2.670 52 H HA 0.038 4.594 4.556 -0.000 0.000 0.361 52 H C 0.625 175.739 175.328 -0.358 0.000 1.169 52 H CA -0.554 55.222 56.048 -0.453 0.000 1.198 52 H CB 1.981 31.162 29.762 -0.969 0.000 1.700 52 H HN 0.776 nan 8.280 nan 0.000 0.542 53 E N 0.457 120.546 120.200 -0.186 0.000 2.058 53 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 53 E C 0.314 176.664 176.600 -0.418 0.000 0.997 53 E CA 1.434 57.631 56.400 -0.339 0.000 0.801 53 E CB 0.243 29.674 29.700 -0.448 0.000 0.746 53 E HN 0.524 nan 8.360 nan 0.000 0.450 54 H N -2.128 116.957 119.070 0.024 0.000 2.784 54 H HA 0.149 4.705 4.556 -0.000 0.000 0.273 54 H C -0.740 174.632 175.328 0.073 0.000 1.112 54 H CA 0.217 56.305 56.048 0.067 0.000 1.162 54 H CB 0.379 30.215 29.762 0.124 0.000 1.586 54 H HN 0.193 nan 8.280 nan 0.000 0.548 55 Y N -1.299 118.924 120.300 -0.128 0.000 2.677 55 Y HA 0.475 5.025 4.550 -0.000 0.000 0.334 55 Y C -1.660 174.160 175.900 -0.133 0.000 1.196 55 Y CA -1.601 56.301 58.100 -0.330 0.000 1.059 55 Y CB 1.170 39.049 38.460 -0.968 0.000 1.315 55 Y HN -0.086 nan 8.280 nan 0.000 0.455 56 N N 0.451 119.120 118.700 -0.052 0.000 2.578 56 N HA 0.528 5.268 4.740 -0.000 0.000 0.282 56 N C 0.023 175.538 175.510 0.009 0.000 1.119 56 N CA 0.102 53.157 53.050 0.008 0.000 0.948 56 N CB 2.008 40.477 38.487 -0.031 0.000 1.546 56 N HN 1.047 nan 8.380 nan 0.000 0.525 57 A N 2.048 124.847 122.820 -0.036 0.000 1.986 57 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 57 A C 0.988 178.277 177.584 -0.491 0.000 1.171 57 A CA 1.528 53.299 52.037 -0.443 0.000 0.640 57 A CB -0.624 17.804 19.000 -0.954 0.000 0.811 57 A HN 0.855 nan 8.150 nan 0.000 0.451 58 H N -1.576 117.435 119.070 -0.097 0.000 2.529 58 H HA 0.585 5.141 4.556 -0.000 0.000 0.277 58 H C 0.266 175.550 175.328 -0.074 0.000 1.004 58 H CA 0.451 56.450 56.048 -0.083 0.000 1.167 58 H CB 0.293 30.019 29.762 -0.061 0.000 1.445 58 H HN 0.455 nan 8.280 nan 0.000 0.554 59 A N 1.092 123.907 122.820 -0.009 0.000 2.768 59 A HA 0.495 4.815 4.320 -0.000 0.000 0.299 59 A C -0.153 177.394 177.584 -0.061 0.000 1.171 59 A CA -0.557 51.468 52.037 -0.020 0.000 0.759 59 A CB 0.309 19.308 19.000 -0.001 0.000 1.267 59 A HN 0.273 nan 8.150 nan 0.000 0.421 60 S N 0.646 116.278 115.700 -0.113 0.000 2.801 60 S HA 0.540 5.009 4.470 -0.000 0.000 0.312 60 S C 0.727 175.277 174.600 -0.084 0.000 1.112 60 S CA 0.094 58.182 58.200 -0.186 0.000 0.943 60 S CB 0.343 63.251 63.200 -0.487 0.000 1.269 60 S HN 0.988 nan 8.310 nan 0.000 0.558 61 H N -0.859 118.233 119.070 0.037 0.000 2.556 61 H HA 0.375 4.931 4.556 -0.000 0.000 0.268 61 H C -0.355 175.128 175.328 0.258 0.000 0.996 61 H CA -0.221 55.903 56.048 0.127 0.000 1.157 61 H CB -0.545 29.303 29.762 0.144 0.000 1.355 61 H HN 0.269 nan 8.280 nan 0.000 0.597 62 F N 3.645 123.514 119.950 -0.136 0.000 2.495 62 F HA 0.223 4.750 4.527 -0.000 0.000 0.365 62 F C -1.570 174.198 175.800 -0.053 0.000 1.090 62 F CA -3.583 54.376 58.000 -0.068 0.000 1.235 62 F CB 0.345 39.268 39.000 -0.128 0.000 1.119 62 F HN 0.198 nan 8.300 nan 0.000 0.562 63 P HA 0.470 nan 4.420 nan 0.000 0.279 63 P C 0.147 177.346 177.300 -0.169 0.000 1.276 63 P CA -0.006 63.077 63.100 -0.029 0.000 0.801 63 P CB 1.174 32.843 31.700 -0.053 0.000 1.127 64 G N 0.646 109.258 108.800 -0.314 0.000 2.693 64 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.226 64 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.226 64 G C -0.998 173.694 174.900 -0.346 0.000 1.354 64 G CA -0.496 44.175 45.100 -0.714 0.000 0.873 64 G HN 0.631 nan 8.290 nan 0.000 0.562 65 E N -0.191 119.813 120.200 -0.328 0.000 2.028 65 E HA 0.428 4.778 4.350 -0.000 0.000 0.266 65 E C 0.058 176.633 176.600 -0.042 0.000 0.962 65 E CA -0.632 55.727 56.400 -0.068 0.000 0.784 65 E CB 1.529 31.262 29.700 0.056 0.000 1.114 65 E HN 0.470 nan 8.360 nan 0.000 0.414 66 V N 2.929 122.833 119.914 -0.017 0.000 2.446 66 V HA 0.112 4.232 4.120 -0.000 0.000 0.276 66 V C 0.699 176.810 176.094 0.028 0.000 1.030 66 V CA -0.320 61.986 62.300 0.011 0.000 1.033 66 V CB 0.449 32.300 31.823 0.047 0.000 0.993 66 V HN 0.684 nan 8.190 nan 0.000 0.477 67 A N 4.473 127.312 122.820 0.031 0.000 2.462 67 A HA 0.136 4.456 4.320 -0.000 0.000 0.243 67 A C 1.413 179.034 177.584 0.061 0.000 1.076 67 A CA -0.142 51.920 52.037 0.041 0.000 0.773 67 A CB 0.076 19.102 19.000 0.043 0.000 1.010 67 A HN 1.041 nan 8.150 nan 0.000 0.493 68 C N 0.862 120.200 119.300 0.064 0.000 2.413 68 C HA -0.130 4.330 4.460 -0.000 0.000 0.277 68 C C 2.726 177.805 174.990 0.148 0.000 1.265 68 C CA 1.581 60.669 59.018 0.116 0.000 1.752 68 C CB -1.666 26.104 27.740 0.049 0.000 1.998 68 C HN 0.969 nan 8.230 nan 0.000 0.489 69 T N -0.982 113.624 114.554 0.087 0.000 3.163 69 T HA -0.048 4.302 4.350 -0.000 0.000 0.260 69 T C 1.450 176.228 174.700 0.129 0.000 1.156 69 T CA 1.248 63.407 62.100 0.098 0.000 1.072 69 T CB -0.422 68.463 68.868 0.029 0.000 0.937 69 T HN 0.506 nan 8.240 nan 0.000 0.528 70 S N 0.425 116.192 115.700 0.112 0.000 2.399 70 S HA -0.055 4.415 4.470 -0.000 0.000 0.231 70 S C 1.889 176.579 174.600 0.150 0.000 1.022 70 S CA 1.103 59.374 58.200 0.118 0.000 0.983 70 S CB -0.370 62.861 63.200 0.051 0.000 0.803 70 S HN 0.783 nan 8.310 nan 0.000 0.480 71 C N -0.855 118.496 119.300 0.084 0.000 3.095 71 C HA 0.277 4.737 4.460 -0.000 0.000 0.472 71 C C 0.448 175.386 174.990 -0.087 0.000 1.348 71 C CA -0.601 58.414 59.018 -0.005 0.000 2.206 71 C CB -0.385 27.255 27.740 -0.167 0.000 3.088 71 C HN 0.501 nan 8.230 nan 0.000 0.599 72 H N 1.891 121.004 119.070 0.072 0.000 2.685 72 H HA 0.389 4.945 4.556 -0.000 0.000 0.286 72 H C -0.148 175.213 175.328 0.055 0.000 1.102 72 H CA 0.268 56.354 56.048 0.063 0.000 1.254 72 H CB 0.916 30.697 29.762 0.032 0.000 1.397 72 H HN 0.267 nan 8.280 nan 0.000 0.473 73 S N 1.136 116.934 115.700 0.165 0.000 2.617 73 S HA 0.334 4.804 4.470 -0.000 0.000 0.269 73 S C 1.293 175.927 174.600 0.057 0.000 1.292 73 S CA -0.178 58.094 58.200 0.120 0.000 1.010 73 S CB 1.769 65.050 63.200 0.134 0.000 0.944 73 S HN 0.789 nan 8.310 nan 0.000 0.536 74 A N 0.978 123.780 122.820 -0.031 0.000 1.901 74 A HA 0.090 4.410 4.320 -0.000 0.000 0.210 74 A C 1.259 178.669 177.584 -0.289 0.000 1.208 74 A CA 0.439 52.345 52.037 -0.218 0.000 0.644 74 A CB -0.417 18.326 19.000 -0.429 0.000 0.863 74 A HN 0.854 nan 8.150 nan 0.000 0.454 75 H N 0.334 119.440 119.070 0.060 0.000 2.520 75 H HA 0.208 4.764 4.556 -0.000 0.000 0.284 75 H C -0.304 175.051 175.328 0.045 0.000 1.037 75 H CA 0.813 56.891 56.048 0.050 0.000 1.168 75 H CB 0.173 29.976 29.762 0.067 0.000 1.497 75 H HN 0.816 nan 8.280 nan 0.000 0.547 76 E N -0.074 120.198 120.200 0.120 0.000 2.430 76 E HA 0.303 4.653 4.350 -0.000 0.000 0.279 76 E C -0.822 175.834 176.600 0.093 0.000 1.003 76 E CA -1.115 55.345 56.400 0.100 0.000 0.801 76 E CB 1.794 31.556 29.700 0.105 0.000 1.313 76 E HN -0.228 nan 8.360 nan 0.000 0.459 77 K N 0.830 121.289 120.400 0.099 0.000 2.276 77 K HA 0.296 4.616 4.320 -0.000 0.000 0.259 77 K C 0.067 176.731 176.600 0.107 0.000 1.001 77 K CA 0.043 56.406 56.287 0.127 0.000 0.927 77 K CB 0.941 33.511 32.500 0.116 0.000 0.969 77 K HN 0.747 nan 8.250 nan 0.000 0.490 78 S N 0.155 115.924 115.700 0.115 0.000 2.685 78 S HA 0.672 5.142 4.470 -0.000 0.000 0.282 78 S C -0.421 174.231 174.600 0.087 0.000 1.159 78 S CA -1.087 57.168 58.200 0.093 0.000 0.833 78 S CB 1.369 64.632 63.200 0.106 0.000 1.151 78 S HN 0.447 nan 8.310 nan 0.000 0.485 79 M N 1.466 121.130 119.600 0.107 0.000 2.472 79 M HA 0.485 4.965 4.480 -0.000 0.000 0.331 79 M C -1.023 175.415 176.300 0.230 0.000 1.170 79 M CA -0.957 54.451 55.300 0.180 0.000 1.009 79 M CB 1.958 34.676 32.600 0.195 0.000 1.672 79 M HN 0.485 nan 8.290 nan 0.000 0.453 80 V N 2.526 122.569 119.914 0.216 0.000 2.455 80 V HA -0.032 4.088 4.120 -0.000 0.000 0.273 80 V C 0.513 176.737 176.094 0.218 0.000 1.045 80 V CA 0.036 62.412 62.300 0.126 0.000 0.976 80 V CB 0.200 32.058 31.823 0.059 0.000 0.993 80 V HN 0.797 nan 8.190 nan 0.000 0.475 81 Y N 3.759 124.106 120.300 0.078 0.000 2.274 81 Y HA -0.227 4.323 4.550 -0.000 0.000 0.290 81 Y C 2.318 178.099 175.900 -0.198 0.000 1.145 81 Y CA 2.150 60.251 58.100 0.001 0.000 1.203 81 Y CB 0.050 38.591 38.460 0.135 0.000 0.984 81 Y HN 0.694 nan 8.280 nan 0.000 0.533 82 C N 0.090 119.431 119.300 0.069 0.000 2.419 82 C HA -0.155 4.305 4.460 -0.000 0.000 0.283 82 C C 1.996 176.972 174.990 -0.023 0.000 1.373 82 C CA 0.811 59.890 59.018 0.100 0.000 1.781 82 C CB -1.080 26.841 27.740 0.302 0.000 1.886 82 C HN 0.504 nan 8.230 nan 0.000 0.520 83 D N 1.430 121.764 120.400 -0.111 0.000 2.350 83 D HA -0.073 4.567 4.640 -0.000 0.000 0.216 83 D C 2.209 178.185 176.300 -0.541 0.000 0.968 83 D CA 1.436 55.333 54.000 -0.171 0.000 0.894 83 D CB -0.255 40.573 40.800 0.046 0.000 0.909 83 D HN 0.680 nan 8.370 nan 0.000 0.520 84 S N -1.486 113.570 115.700 -1.074 0.000 2.481 84 S HA -0.086 4.384 4.470 -0.000 0.000 0.231 84 S C 1.804 176.066 174.600 -0.565 0.000 0.996 84 S CA 0.450 57.920 58.200 -1.217 0.000 0.942 84 S CB -0.126 62.123 63.200 -1.585 0.000 0.768 84 S HN 0.297 nan 8.310 nan 0.000 0.520 85 C N -0.104 118.927 119.300 -0.449 0.000 3.637 85 C HA 0.483 4.943 4.460 -0.000 0.000 0.439 85 C C 0.570 175.244 174.990 -0.526 0.000 1.443 85 C CA -0.530 58.223 59.018 -0.442 0.000 2.037 85 C CB -0.446 26.992 27.740 -0.503 0.000 2.957 85 C HN 0.579 nan 8.230 nan 0.000 0.669 86 H N -0.308 118.590 119.070 -0.288 0.000 2.864 86 H HA 0.442 4.998 4.556 -0.000 0.000 0.354 86 H C -0.658 174.391 175.328 -0.466 0.000 1.208 86 H CA -0.207 55.553 56.048 -0.481 0.000 1.191 86 H CB 1.581 30.860 29.762 -0.806 0.000 1.889 86 H HN -0.103 nan 8.280 nan 0.000 0.574 87 S N 1.388 116.807 115.700 -0.468 0.000 2.327 87 S HA 0.235 4.705 4.470 -0.000 0.000 0.203 87 S C -0.618 173.702 174.600 -0.467 0.000 1.326 87 S CA -0.495 57.499 58.200 -0.344 0.000 1.248 87 S CB -0.519 62.545 63.200 -0.227 0.000 1.199 87 S HN 0.224 nan 8.310 nan 0.000 0.422 88 F N 1.998 121.652 119.950 -0.494 0.000 2.444 88 F HA 0.237 4.763 4.527 -0.000 0.000 0.331 88 F C 1.091 176.405 175.800 -0.810 0.000 1.167 88 F CA -1.123 56.304 58.000 -0.955 0.000 1.262 88 F CB 0.333 38.333 39.000 -1.668 0.000 1.196 88 F HN 0.136 nan 8.300 nan 0.000 0.583 89 D N 2.115 122.220 120.400 -0.491 0.000 2.402 89 D HA 0.150 4.790 4.640 -0.000 0.000 0.235 89 D C -1.094 175.131 176.300 -0.126 0.000 1.226 89 D CA 0.170 54.045 54.000 -0.208 0.000 0.918 89 D CB -0.585 40.166 40.800 -0.081 0.000 1.043 89 D HN 0.068 nan 8.370 nan 0.000 0.506 90 F N 1.560 121.564 119.950 0.089 0.000 2.523 90 F HA 0.386 4.913 4.527 -0.000 0.000 0.329 90 F C 1.133 176.979 175.800 0.076 0.000 1.061 90 F CA -1.242 56.824 58.000 0.109 0.000 0.967 90 F CB 1.319 40.376 39.000 0.094 0.000 1.218 90 F HN 0.261 nan 8.300 nan 0.000 0.480 91 N N 2.495 121.373 118.700 0.296 0.000 2.723 91 N HA 0.182 4.922 4.740 -0.000 0.000 0.290 91 N C -1.011 174.542 175.510 0.073 0.000 1.882 91 N CA -0.146 52.990 53.050 0.144 0.000 0.851 91 N CB 0.363 38.916 38.487 0.110 0.000 1.234 91 N HN 0.599 nan 8.380 nan 0.000 0.491 92 M N 2.082 121.712 119.600 0.050 0.000 2.219 92 M HA 0.296 4.776 4.480 -0.000 0.000 0.353 92 M C -2.214 174.054 176.300 -0.054 0.000 1.304 92 M CA -1.007 54.288 55.300 -0.009 0.000 1.115 92 M CB 0.589 33.147 32.600 -0.070 0.000 1.664 92 M HN 0.139 nan 8.290 nan 0.000 0.459 93 P HA -0.025 nan 4.420 nan 0.000 0.266 93 P C -1.206 175.913 177.300 -0.302 0.000 1.195 93 P CA 0.401 63.251 63.100 -0.417 0.000 0.768 93 P CB 0.009 31.402 31.700 -0.512 0.000 0.838 94 Y N -1.587 118.737 120.300 0.040 0.000 3.589 94 Y HA -0.212 4.338 4.550 -0.000 0.000 0.218 94 Y C 0.873 176.805 175.900 0.054 0.000 1.234 94 Y CA 0.303 58.434 58.100 0.053 0.000 1.576 94 Y CB -2.618 35.880 38.460 0.065 0.000 1.487 94 Y HN 0.433 nan 8.280 nan 0.000 0.616 95 A N 0.885 123.760 122.820 0.092 0.000 2.286 95 A HA 0.736 5.056 4.320 -0.000 0.000 0.286 95 A C 0.576 178.213 177.584 0.088 0.000 1.097 95 A CA -0.045 52.043 52.037 0.085 0.000 0.821 95 A CB 0.898 19.933 19.000 0.059 0.000 1.076 95 A HN 0.416 nan 8.150 nan 0.000 0.490 96 K N 0.776 121.227 120.400 0.085 0.000 2.444 96 K HA 0.549 4.869 4.320 -0.000 0.000 0.252 96 K C -0.607 176.041 176.600 0.080 0.000 0.993 96 K CA -0.944 55.385 56.287 0.070 0.000 0.847 96 K CB 1.441 33.972 32.500 0.051 0.000 1.340 96 K HN 0.547 nan 8.250 nan 0.000 0.446 97 K N 1.618 122.059 120.400 0.068 0.000 2.436 97 K HA -0.045 4.275 4.320 -0.000 0.000 0.275 97 K C -0.555 176.105 176.600 0.100 0.000 0.999 97 K CA -0.604 55.739 56.287 0.093 0.000 0.980 97 K CB 0.504 33.043 32.500 0.066 0.000 0.919 97 K HN 0.657 nan 8.250 nan 0.000 0.484 98 W N 6.968 128.272 121.300 0.006 0.000 2.264 98 W HA 0.168 4.828 4.660 -0.000 0.000 0.331 98 W C -1.457 175.053 176.519 -0.015 0.000 1.364 98 W CA -0.242 57.097 57.345 -0.010 0.000 1.253 98 W CB 0.442 29.885 29.460 -0.029 0.000 1.215 98 W HN 0.351 nan 8.180 nan 0.000 0.561 99 L N 7.992 128.679 121.223 -0.894 0.000 2.614 99 L HA 0.333 4.673 4.340 -0.000 0.000 0.264 99 L C -1.430 174.962 176.870 -0.796 0.000 0.940 99 L CA -0.568 53.914 54.840 -0.597 0.000 0.903 99 L CB 1.933 43.834 42.059 -0.262 0.000 1.306 99 L HN 0.624 nan 8.230 nan 0.000 0.410 100 R N 3.051 123.244 120.500 -0.511 0.000 2.295 100 R HA 0.655 4.995 4.340 -0.000 0.000 0.324 100 R C -0.619 175.596 176.300 -0.142 0.000 0.968 100 R CA 0.731 56.642 56.100 -0.314 0.000 0.837 100 R CB 1.124 31.402 30.300 -0.035 0.000 1.133 100 R HN 0.745 nan 8.270 nan 0.000 0.450 101 D N 3.273 123.595 120.400 -0.131 0.000 2.735 101 D HA 0.135 4.775 4.640 -0.000 0.000 0.291 101 D C -0.620 175.647 176.300 -0.055 0.000 1.205 101 D CA -0.534 53.422 54.000 -0.074 0.000 0.777 101 D CB 0.391 nan 40.800 nan 0.000 1.234 101 D HN 0.664 nan 8.370 nan 0.000 0.520 102 E N 1.509 121.688 120.200 -0.035 0.000 2.316 102 E HA 0.411 4.760 4.350 -0.000 0.000 0.275 102 E C -2.061 174.529 176.600 -0.017 0.000 1.029 102 E CA -1.336 55.049 56.400 -0.025 0.000 0.871 102 E CB 0.924 30.620 29.700 -0.006 0.000 1.022 102 E HN 0.225 nan 8.360 nan 0.000 0.418 103 P HA 0.005 nan 4.420 nan 0.000 0.268 103 P C -0.570 176.727 177.300 -0.004 0.000 1.205 103 P CA -0.199 62.895 63.100 -0.010 0.000 0.771 103 P CB 0.630 32.327 31.700 -0.006 0.000 0.858 104 T N -0.451 114.101 114.554 -0.004 0.000 2.766 104 T HA 0.148 4.498 4.350 -0.000 0.000 0.295 104 T C 1.529 176.229 174.700 0.000 0.000 1.024 104 T CA -0.646 61.451 62.100 -0.005 0.000 1.018 104 T CB 0.300 69.161 68.868 -0.012 0.000 1.002 104 T HN 0.114 nan 8.240 nan 0.000 0.532 105 I N 1.037 121.606 120.570 -0.002 0.000 2.208 105 I HA -0.161 4.009 4.170 -0.000 0.000 0.245 105 I C 2.974 179.091 176.117 0.001 0.000 1.097 105 I CA 1.850 63.152 61.300 0.004 0.000 1.363 105 I CB -2.074 35.923 38.000 -0.004 0.000 1.051 105 I HN 0.895 nan 8.210 nan 0.000 0.413 106 A N 0.645 123.459 122.820 -0.010 0.000 1.902 106 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 106 A C 2.225 179.806 177.584 -0.006 0.000 1.181 106 A CA 1.558 53.587 52.037 -0.013 0.000 0.623 106 A CB -0.625 18.363 19.000 -0.020 0.000 0.818 106 A HN 0.484 nan 8.150 nan 0.000 0.443 107 E N -0.170 120.029 120.200 -0.002 0.000 2.153 107 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 107 E C 1.607 178.216 176.600 0.015 0.000 0.988 107 E CA 0.789 57.190 56.400 0.002 0.000 0.811 107 E CB -0.265 29.435 29.700 0.001 0.000 0.746 107 E HN 0.610 nan 8.360 nan 0.000 0.466 108 L N 0.454 121.693 121.223 0.028 0.000 2.549 108 L HA -0.049 4.291 4.340 -0.000 0.000 0.229 108 L C 2.251 179.144 176.870 0.038 0.000 1.158 108 L CA 0.090 54.967 54.840 0.062 0.000 0.842 108 L CB -0.286 41.834 42.059 0.100 0.000 0.952 108 L HN 0.146 nan 8.230 nan 0.000 0.452 109 A N -0.092 122.732 122.820 0.006 0.000 2.121 109 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 109 A C 2.186 179.757 177.584 -0.021 0.000 1.154 109 A CA 1.170 53.196 52.037 -0.019 0.000 0.679 109 A CB -0.212 18.775 19.000 -0.022 0.000 0.795 109 A HN 0.207 nan 8.150 nan 0.000 0.458 110 K N 0.317 120.714 120.400 -0.004 0.000 2.362 110 K HA -0.071 4.249 4.320 -0.000 0.000 0.200 110 K C -0.068 176.531 176.600 -0.000 0.000 1.046 110 K CA 0.973 57.259 56.287 -0.001 0.000 0.952 110 K CB 0.057 32.563 32.500 0.010 0.000 0.753 110 K HN 0.319 nan 8.250 nan 0.000 0.466 111 D N 0.153 120.553 120.400 -0.001 0.000 2.706 111 D HA 0.030 4.670 4.640 -0.000 0.000 0.236 111 D C 1.378 177.612 176.300 -0.111 0.000 1.231 111 D CA 0.163 54.154 54.000 -0.015 0.000 0.828 111 D CB 0.334 41.179 40.800 0.074 0.000 1.015 111 D HN 0.191 nan 8.370 nan 0.000 0.484 112 K N 0.510 120.861 120.400 -0.082 0.000 2.059 112 K HA -0.239 4.081 4.320 -0.000 0.000 0.212 112 K C 2.116 178.658 176.600 -0.097 0.000 1.050 112 K CA 1.925 58.156 56.287 -0.094 0.000 0.927 112 K CB -1.043 nan 32.500 nan 0.000 0.714 112 K HN 0.252 nan 8.250 nan 0.000 0.447 113 S N 0.816 116.478 115.700 -0.063 0.000 2.356 113 S HA -0.197 4.272 4.470 -0.000 0.000 0.223 113 S C 2.186 176.753 174.600 -0.055 0.000 1.032 113 S CA 1.969 60.142 58.200 -0.046 0.000 1.005 113 S CB -0.277 62.912 63.200 -0.018 0.000 0.867 113 S HN 0.672 nan 8.310 nan 0.000 0.449 114 E N 0.945 121.107 120.200 -0.062 0.000 2.106 114 E HA -0.006 4.344 4.350 -0.000 0.000 0.192 114 E C 2.412 178.904 176.600 -0.181 0.000 0.984 114 E CA 1.067 57.437 56.400 -0.049 0.000 0.806 114 E CB -0.204 29.530 29.700 0.057 0.000 0.750 114 E HN 0.534 nan 8.360 nan 0.000 0.458 115 R N 0.490 120.766 120.500 -0.372 0.000 2.075 115 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 115 R C 2.378 178.556 176.300 -0.203 0.000 1.126 115 R CA 1.325 57.161 56.100 -0.440 0.000 0.963 115 R CB -0.186 29.808 30.300 -0.509 0.000 0.858 115 R HN 0.252 nan 8.270 nan 0.000 0.435 116 Q N 0.091 119.804 119.800 -0.145 0.000 2.119 116 Q HA -0.085 4.255 4.340 -0.000 0.000 0.201 116 Q C 2.194 178.166 176.000 -0.047 0.000 0.972 116 Q CA 1.423 57.170 55.803 -0.092 0.000 0.847 116 Q CB -0.094 28.600 28.738 -0.074 0.000 0.903 116 Q HN 0.355 nan 8.270 nan 0.000 0.433 117 A N 1.190 123.995 122.820 -0.024 0.000 1.902 117 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 117 A C 2.304 179.931 177.584 0.072 0.000 1.181 117 A CA 1.580 53.632 52.037 0.025 0.000 0.623 117 A CB -0.760 18.262 19.000 0.037 0.000 0.818 117 A HN 0.393 nan 8.150 nan 0.000 0.443 118 A N -0.273 122.596 122.820 0.081 0.000 1.902 118 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 118 A C 2.110 179.829 177.584 0.225 0.000 1.181 118 A CA 1.469 53.623 52.037 0.194 0.000 0.623 118 A CB -0.591 18.540 19.000 0.217 0.000 0.818 118 A HN 0.468 nan 8.150 nan 0.000 0.443 119 L N -0.925 120.314 121.223 0.026 0.000 2.291 119 L HA -0.098 4.242 4.340 -0.000 0.000 0.214 119 L C 2.805 179.642 176.870 -0.055 0.000 1.120 119 L CA 0.712 55.450 54.840 -0.171 0.000 0.799 119 L CB -0.351 41.540 42.059 -0.280 0.000 0.925 119 L HN 0.437 nan 8.230 nan 0.000 0.446 120 A N -1.078 121.765 122.820 0.039 0.000 2.119 120 A HA 0.044 4.363 4.320 -0.000 0.000 0.216 120 A C 1.430 179.107 177.584 0.154 0.000 1.152 120 A CA 0.351 52.429 52.037 0.068 0.000 0.708 120 A CB -0.116 18.910 19.000 0.043 0.000 0.805 120 A HN 0.311 nan 8.150 nan 0.000 0.460 121 S N -0.615 115.229 115.700 0.240 0.000 2.669 121 S HA 0.587 5.057 4.470 -0.000 0.000 0.270 121 S C 0.595 175.414 174.600 0.365 0.000 1.225 121 S CA -0.200 58.153 58.200 0.255 0.000 0.991 121 S CB 1.068 64.409 63.200 0.235 0.000 0.987 121 S HN 0.683 nan 8.310 nan 0.000 0.552 122 A N 2.459 125.392 122.820 0.188 0.000 2.425 122 A HA 0.447 4.767 4.320 -0.000 0.000 0.242 122 A C -2.285 175.204 177.584 -0.159 0.000 1.077 122 A CA -1.097 50.986 52.037 0.078 0.000 0.781 122 A CB -0.741 18.255 19.000 -0.008 0.000 1.020 122 A HN 0.526 nan 8.150 nan 0.000 0.494 123 P HA 0.012 nan 4.420 nan 0.000 0.271 123 P C 0.470 177.495 177.300 -0.457 0.000 1.216 123 P CA 0.143 62.515 63.100 -1.213 0.000 0.776 123 P CB 0.407 31.259 31.700 -1.413 0.000 0.881 124 H N 1.887 120.754 119.070 -0.338 0.000 2.389 124 H HA -0.041 4.515 4.556 -0.000 0.000 0.299 124 H C -0.432 174.797 175.328 -0.166 0.000 1.081 124 H CA 1.377 57.309 56.048 -0.193 0.000 1.345 124 H CB 0.429 30.066 29.762 -0.209 0.000 1.393 124 H HN 0.495 nan 8.280 nan 0.000 0.520 125 D N -1.018 119.351 120.400 -0.053 0.000 2.645 125 D HA 0.269 4.909 4.640 -0.000 0.000 0.228 125 D C -1.075 175.171 176.300 -0.090 0.000 1.148 125 D CA -0.483 53.487 54.000 -0.050 0.000 0.860 125 D CB 2.426 43.269 40.800 0.072 0.000 1.548 125 D HN -0.119 nan 8.370 nan 0.000 0.460 126 T N 0.960 115.475 114.554 -0.065 0.000 2.892 126 T HA 0.572 4.922 4.350 -0.000 0.000 0.311 126 T C -0.424 174.274 174.700 -0.003 0.000 1.033 126 T CA -0.581 61.491 62.100 -0.047 0.000 0.991 126 T CB 0.680 69.513 68.868 -0.059 0.000 0.981 126 T HN 0.316 nan 8.240 nan 0.000 0.457 127 V N 0.574 120.502 119.914 0.024 0.000 3.119 127 V HA 0.685 4.805 4.120 -0.000 0.000 0.311 127 V C 0.029 176.155 176.094 0.053 0.000 1.259 127 V CA -0.785 61.537 62.300 0.037 0.000 1.067 127 V CB 1.745 33.594 31.823 0.044 0.000 1.123 127 V HN 0.457 nan 8.190 nan 0.000 0.463 128 D N -0.129 120.303 120.400 0.054 0.000 2.197 128 D HA 0.211 4.851 4.640 -0.000 0.000 0.212 128 D C 0.334 176.685 176.300 0.085 0.000 0.963 128 D CA 1.398 55.438 54.000 0.067 0.000 0.864 128 D CB 0.737 41.569 40.800 0.054 0.000 1.009 128 D HN 0.368 nan 8.370 nan 0.000 0.479 129 V N 1.117 121.072 119.914 0.069 0.000 2.841 129 V HA 0.325 4.445 4.120 -0.000 0.000 0.310 129 V C -0.352 175.779 176.094 0.061 0.000 1.090 129 V CA -0.857 61.483 62.300 0.067 0.000 0.930 129 V CB 3.009 34.855 31.823 0.037 0.000 1.014 129 V HN -0.243 nan 8.190 nan 0.000 0.425 130 V N 4.446 124.400 119.914 0.067 0.000 2.459 130 V HA 0.538 4.658 4.120 -0.000 0.000 0.295 130 V C -0.324 175.795 176.094 0.041 0.000 1.029 130 V CA -0.586 61.748 62.300 0.056 0.000 0.874 130 V CB 1.974 33.837 31.823 0.066 0.000 0.985 130 V HN 0.612 nan 8.190 nan 0.000 0.438 131 V N 5.484 125.411 119.914 0.021 0.000 2.417 131 V HA 0.427 4.547 4.120 -0.000 0.000 0.291 131 V C -0.193 175.895 176.094 -0.009 0.000 1.024 131 V CA -0.602 61.702 62.300 0.007 0.000 0.861 131 V CB 1.904 33.721 31.823 -0.011 0.000 0.985 131 V HN 0.609 nan 8.190 nan 0.000 0.436 132 V N 3.921 123.836 119.914 0.000 0.000 2.311 132 V HA 0.896 5.016 4.120 -0.000 0.000 0.275 132 V C 0.546 176.630 176.094 -0.017 0.000 1.022 132 V CA 0.173 62.468 62.300 -0.008 0.000 0.830 132 V CB 0.625 32.452 31.823 0.007 0.000 1.012 132 V HN 1.266 nan 8.190 nan 0.000 0.452 133 G N 3.494 112.268 108.800 -0.044 0.000 3.239 133 G HA2 0.040 4.000 3.960 -0.000 0.000 0.666 133 G HA3 0.040 4.000 3.960 -0.000 0.000 0.666 133 G C -0.181 174.651 174.900 -0.114 0.000 1.313 133 G CA -0.299 44.774 45.100 -0.045 0.000 1.001 133 G HN 1.184 nan 8.290 nan 0.000 0.573 134 S N 1.296 116.918 115.700 -0.131 0.000 2.481 134 S HA 0.631 5.100 4.470 -0.000 0.000 0.243 134 S C 1.189 175.801 174.600 0.020 0.000 1.152 134 S CA 0.578 58.610 58.200 -0.281 0.000 1.168 134 S CB 0.650 63.664 63.200 -0.310 0.000 0.835 134 S HN 1.742 nan 8.310 nan 0.000 0.474 135 G N 0.840 109.683 108.800 0.071 0.000 2.509 135 G HA2 0.520 4.480 3.960 -0.000 0.000 0.269 135 G HA3 0.520 4.480 3.960 -0.000 0.000 0.269 135 G C 0.959 176.007 174.900 0.247 0.000 1.416 135 G CA -0.363 44.829 45.100 0.154 0.000 1.052 135 G HN 0.420 nan 8.290 nan 0.000 0.542 136 G N -0.414 108.503 108.800 0.195 0.000 2.402 136 G HA2 0.081 4.041 3.960 -0.000 0.000 0.216 136 G HA3 0.081 4.041 3.960 -0.000 0.000 0.216 136 G C 1.927 176.961 174.900 0.222 0.000 1.162 136 G CA 1.782 47.010 45.100 0.213 0.000 0.777 136 G HN 0.881 nan 8.290 nan 0.000 0.539 137 A N 0.830 123.755 122.820 0.175 0.000 1.898 137 A HA 0.196 4.516 4.320 -0.000 0.000 0.216 137 A C 2.677 180.351 177.584 0.149 0.000 1.181 137 A CA 2.026 54.163 52.037 0.167 0.000 0.620 137 A CB -0.976 18.104 19.000 0.134 0.000 0.819 137 A HN 0.485 nan 8.150 nan 0.000 0.442 138 G N -1.281 107.580 108.800 0.102 0.000 2.404 138 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.215 138 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.215 138 G C 1.357 176.277 174.900 0.033 0.000 1.174 138 G CA 1.028 46.142 45.100 0.024 0.000 0.780 138 G HN 0.386 nan 8.290 nan 0.000 0.537 139 F N 1.880 121.887 119.950 0.095 0.000 2.134 139 F HA -0.052 4.475 4.527 0.000 0.000 0.299 139 F C 3.134 179.014 175.800 0.134 0.000 1.097 139 F CA 1.480 59.538 58.000 0.096 0.000 1.264 139 F CB -0.339 38.709 39.000 0.080 0.000 1.001 139 F HN 0.081 nan 8.300 nan 0.000 0.479 140 S N -0.021 115.899 115.700 0.367 0.000 2.359 140 S HA -0.234 4.236 4.470 -0.000 0.000 0.224 140 S C 2.371 177.170 174.600 0.331 0.000 1.035 140 S CA 1.171 59.631 58.200 0.433 0.000 1.018 140 S CB -0.829 62.633 63.200 0.436 0.000 0.876 140 S HN 0.386 nan 8.310 nan 0.000 0.448 141 A N 1.548 124.485 122.820 0.195 0.000 1.902 141 A HA 0.130 4.450 4.320 -0.000 0.000 0.217 141 A C 2.367 180.013 177.584 0.102 0.000 1.181 141 A CA 1.702 53.803 52.037 0.107 0.000 0.623 141 A CB -1.101 17.935 19.000 0.061 0.000 0.818 141 A HN 0.517 nan 8.150 nan 0.000 0.443 142 A N -0.120 122.767 122.820 0.110 0.000 1.902 142 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 142 A C 2.126 179.788 177.584 0.131 0.000 1.181 142 A CA 1.551 53.643 52.037 0.092 0.000 0.623 142 A CB -0.584 18.453 19.000 0.062 0.000 0.818 142 A HN 0.493 nan 8.150 nan 0.000 0.443 143 I N 0.505 121.196 120.570 0.200 0.000 2.202 143 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 143 I C 2.923 179.183 176.117 0.239 0.000 1.091 143 I CA 1.624 63.051 61.300 0.212 0.000 1.368 143 I CB -0.218 37.916 38.000 0.224 0.000 1.058 143 I HN 0.513 nan 8.210 nan 0.000 0.410 144 S N 1.134 117.000 115.700 0.275 0.000 2.383 144 S HA -0.074 4.396 4.470 -0.000 0.000 0.227 144 S C 2.200 176.845 174.600 0.074 0.000 1.026 144 S CA 0.748 59.051 58.200 0.171 0.000 0.981 144 S CB -0.467 62.743 63.200 0.016 0.000 0.818 144 S HN 0.373 nan 8.310 nan 0.000 0.472 145 A N 1.677 124.530 122.820 0.055 0.000 1.930 145 A HA 0.016 4.336 4.320 -0.000 0.000 0.217 145 A C 2.404 180.013 177.584 0.041 0.000 1.175 145 A CA 1.930 53.981 52.037 0.024 0.000 0.627 145 A CB -1.584 17.421 19.000 0.009 0.000 0.815 145 A HN 0.557 nan 8.150 nan 0.000 0.443 146 T N 0.315 114.905 114.554 0.061 0.000 2.746 146 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 146 T C 1.372 176.106 174.700 0.056 0.000 1.039 146 T CA 1.593 63.727 62.100 0.056 0.000 1.142 146 T CB -0.385 68.520 68.868 0.062 0.000 0.866 146 T HN 0.442 nan 8.240 nan 0.000 0.444 147 D N 1.104 121.551 120.400 0.077 0.000 2.264 147 D HA 0.017 4.657 4.640 -0.000 0.000 0.208 147 D C 1.843 178.174 176.300 0.051 0.000 0.966 147 D CA 0.625 54.671 54.000 0.076 0.000 0.864 147 D CB -0.185 40.689 40.800 0.122 0.000 0.933 147 D HN 0.284 nan 8.370 nan 0.000 0.499 148 S N -0.925 114.799 115.700 0.039 0.000 2.631 148 S HA 0.326 4.796 4.470 -0.000 0.000 0.217 148 S C 1.562 176.174 174.600 0.020 0.000 0.958 148 S CA 0.401 58.614 58.200 0.021 0.000 0.920 148 S CB 0.726 63.929 63.200 0.006 0.000 0.776 148 S HN 0.404 nan 8.310 nan 0.000 0.517 149 G N 0.974 109.789 108.800 0.024 0.000 2.176 149 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.232 149 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.232 149 G C 0.123 175.036 174.900 0.022 0.000 0.986 149 G CA -0.218 44.895 45.100 0.021 0.000 0.643 149 G HN 0.831 nan 8.290 nan 0.000 0.522 150 A N -0.272 122.563 122.820 0.025 0.000 2.302 150 A HA 0.779 5.099 4.320 -0.000 0.000 0.285 150 A C 0.293 177.895 177.584 0.030 0.000 1.105 150 A CA 0.229 52.283 52.037 0.027 0.000 0.816 150 A CB 0.929 19.945 19.000 0.027 0.000 1.067 150 A HN 0.758 nan 8.150 nan 0.000 0.489 151 K N 1.547 121.966 120.400 0.030 0.000 2.248 151 K HA 0.519 4.839 4.320 -0.000 0.000 0.281 151 K C -1.118 175.504 176.600 0.037 0.000 1.054 151 K CA 0.066 56.371 56.287 0.031 0.000 0.903 151 K CB 0.635 33.151 32.500 0.027 0.000 1.077 151 K HN 0.360 nan 8.250 nan 0.000 0.474 152 V N 5.826 125.763 119.914 0.038 0.000 2.815 152 V HA 0.546 4.666 4.120 -0.000 0.000 0.314 152 V C -0.202 175.917 176.094 0.042 0.000 1.064 152 V CA -0.907 61.417 62.300 0.039 0.000 0.952 152 V CB 1.789 33.634 31.823 0.038 0.000 1.020 152 V HN 0.697 nan 8.190 nan 0.000 0.439 153 I N 4.018 124.614 120.570 0.044 0.000 2.436 153 I HA 0.438 4.608 4.170 -0.000 0.000 0.289 153 I C -1.136 174.996 176.117 0.026 0.000 1.010 153 I CA -0.649 60.680 61.300 0.047 0.000 1.098 153 I CB 1.889 39.932 38.000 0.072 0.000 1.266 153 I HN 0.387 nan 8.210 nan 0.000 0.434 154 L N 8.820 130.047 121.223 0.006 0.000 2.313 154 L HA 0.663 5.003 4.340 -0.000 0.000 0.283 154 L C -0.552 176.296 176.870 -0.038 0.000 1.013 154 L CA -0.268 54.546 54.840 -0.044 0.000 0.816 154 L CB 1.189 43.179 42.059 -0.116 0.000 1.236 154 L HN 0.500 nan 8.230 nan 0.000 0.419 155 I N 1.266 121.813 120.570 -0.038 0.000 2.603 155 I HA 0.840 5.010 4.170 -0.000 0.000 0.300 155 I C -0.989 175.105 176.117 -0.039 0.000 1.017 155 I CA -0.681 60.607 61.300 -0.020 0.000 1.098 155 I CB 2.084 40.080 38.000 -0.006 0.000 1.279 155 I HN 0.669 nan 8.210 nan 0.000 0.437 156 E N 4.011 124.200 120.200 -0.018 0.000 2.263 156 E HA 0.272 4.622 4.350 -0.000 0.000 0.268 156 E C -0.014 176.590 176.600 0.008 0.000 0.884 156 E CA -0.849 55.543 56.400 -0.014 0.000 0.766 156 E CB 1.973 31.664 29.700 -0.016 0.000 1.196 156 E HN 0.753 nan 8.360 nan 0.000 0.416 157 K N 2.976 123.382 120.400 0.011 0.000 2.155 157 K HA 0.078 4.397 4.320 -0.000 0.000 0.203 157 K C 0.284 176.910 176.600 0.043 0.000 1.052 157 K CA 0.537 56.834 56.287 0.016 0.000 0.948 157 K CB 0.079 32.587 32.500 0.014 0.000 0.728 157 K HN 0.345 nan 8.250 nan 0.000 0.448 158 E N 1.348 121.586 120.200 0.063 0.000 2.369 158 E HA 0.055 4.404 4.350 -0.000 0.000 0.255 158 E C -1.776 174.865 176.600 0.069 0.000 1.172 158 E CA -2.121 54.341 56.400 0.104 0.000 0.932 158 E CB 0.409 30.178 29.700 0.114 0.000 1.040 158 E HN 0.054 nan 8.360 nan 0.000 0.454 159 P HA -0.023 nan 4.420 nan 0.000 0.236 159 P C 0.449 177.722 177.300 -0.044 0.000 1.177 159 P CA 0.643 63.769 63.100 0.043 0.000 0.773 159 P CB 0.264 32.013 31.700 0.082 0.000 0.878 160 V N -2.223 117.606 119.914 -0.142 0.000 2.914 160 V HA 0.558 4.677 4.120 -0.000 0.000 0.314 160 V C 0.350 176.355 176.094 -0.148 0.000 1.084 160 V CA -1.846 60.340 62.300 -0.191 0.000 0.963 160 V CB 2.017 33.614 31.823 -0.377 0.000 1.025 160 V HN -0.021 nan 8.190 nan 0.000 0.432 161 I N 0.831 121.335 120.570 -0.110 0.000 3.156 161 I HA 0.849 5.019 4.170 -0.000 0.000 0.306 161 I C 1.264 177.348 176.117 -0.055 0.000 1.048 161 I CA 0.381 61.677 61.300 -0.007 0.000 1.207 161 I CB 0.971 39.057 38.000 0.143 0.000 1.456 161 I HN 1.404 nan 8.210 nan 0.000 0.616 162 G N 0.957 109.804 108.800 0.079 0.000 2.234 162 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.235 162 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.235 162 G C 0.962 175.872 174.900 0.018 0.000 0.997 162 G CA 0.164 45.295 45.100 0.052 0.000 0.623 162 G HN 2.081 nan 8.290 nan 0.000 0.514 163 G N 0.791 109.586 108.800 -0.009 0.000 2.602 163 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.306 163 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.306 163 G C 0.880 175.782 174.900 0.004 0.000 1.301 163 G CA 1.020 46.125 45.100 0.009 0.000 0.974 163 G HN 1.022 nan 8.290 nan 0.000 0.547 164 N N 0.977 119.687 118.700 0.017 0.000 2.409 164 N HA 0.113 4.853 4.740 -0.000 0.000 0.179 164 N C 2.503 178.030 175.510 0.029 0.000 1.032 164 N CA 1.513 54.571 53.050 0.014 0.000 0.898 164 N CB -0.462 38.015 38.487 -0.016 0.000 0.971 164 N HN 0.792 nan 8.380 nan 0.000 0.441 165 A N 2.177 125.021 122.820 0.041 0.000 1.972 165 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 165 A C 2.050 179.670 177.584 0.060 0.000 1.169 165 A CA 1.517 53.590 52.037 0.060 0.000 0.635 165 A CB -0.442 18.608 19.000 0.083 0.000 0.810 165 A HN 0.506 nan 8.150 nan 0.000 0.446 166 K N -0.105 120.321 120.400 0.044 0.000 2.442 166 K HA 0.055 4.374 4.320 -0.000 0.000 0.198 166 K C 1.169 177.826 176.600 0.096 0.000 1.042 166 K CA 1.301 57.618 56.287 0.051 0.000 0.958 166 K CB -0.369 32.125 32.500 -0.010 0.000 0.766 166 K HN 0.470 nan 8.250 nan 0.000 0.474 167 L N 0.869 122.143 121.223 0.086 0.000 2.529 167 L HA 0.244 4.584 4.340 -0.000 0.000 0.223 167 L C 1.009 177.923 176.870 0.074 0.000 1.113 167 L CA -0.441 54.453 54.840 0.089 0.000 0.861 167 L CB -0.115 41.996 42.059 0.087 0.000 1.012 167 L HN 0.146 nan 8.230 nan 0.000 0.461 168 A N 0.346 123.214 122.820 0.081 0.000 2.561 168 A HA 0.373 4.693 4.320 -0.000 0.000 0.234 168 A C 0.967 178.598 177.584 0.080 0.000 1.055 168 A CA 0.922 53.013 52.037 0.090 0.000 0.756 168 A CB 0.416 19.472 19.000 0.092 0.000 0.986 168 A HN 0.358 nan 8.150 nan 0.000 0.505 169 A N 2.361 125.231 122.820 0.083 0.000 1.989 169 A HA 0.472 4.792 4.320 -0.000 0.000 0.201 169 A C 2.053 179.679 177.584 0.069 0.000 1.720 169 A CA 1.117 53.194 52.037 0.066 0.000 0.956 169 A CB -0.889 18.152 19.000 0.068 0.000 1.094 169 A HN 1.366 nan 8.150 nan 0.000 0.561 170 G N -0.403 108.445 108.800 0.081 0.000 2.440 170 G HA2 0.357 4.316 3.960 -0.000 0.000 0.218 170 G HA3 0.357 4.316 3.960 -0.000 0.000 0.218 170 G C 0.889 175.833 174.900 0.073 0.000 1.154 170 G CA 1.364 46.507 45.100 0.071 0.000 0.767 170 G HN 1.790 nan 8.290 nan 0.000 0.552 171 G N -1.757 107.098 108.800 0.092 0.000 2.356 171 G HA2 0.342 4.302 3.960 -0.000 0.000 0.300 171 G HA3 0.342 4.302 3.960 -0.000 0.000 0.300 171 G C -1.162 173.817 174.900 0.130 0.000 1.331 171 G CA -0.228 44.940 45.100 0.112 0.000 0.905 171 G HN 0.500 nan 8.290 nan 0.000 0.587 172 M N 1.478 121.176 119.600 0.163 0.000 2.114 172 M HA 0.453 4.933 4.480 -0.000 0.000 0.332 172 M C -0.728 175.684 176.300 0.188 0.000 1.014 172 M CA -0.896 54.495 55.300 0.152 0.000 0.956 172 M CB 0.835 33.511 32.600 0.128 0.000 1.551 172 M HN 0.486 nan 8.290 nan 0.000 0.427 173 N N 3.436 122.235 118.700 0.164 0.000 2.530 173 N HA 0.705 5.445 4.740 -0.000 0.000 0.273 173 N C -1.051 174.541 175.510 0.136 0.000 1.173 173 N CA 0.057 53.220 53.050 0.189 0.000 0.967 173 N CB 1.490 40.064 38.487 0.146 0.000 1.109 173 N HN 0.772 nan 8.380 nan 0.000 0.453 174 A N -0.096 122.823 122.820 0.164 0.000 2.599 174 A HA 0.803 5.123 4.320 -0.000 0.000 0.294 174 A C -1.520 176.190 177.584 0.208 0.000 1.055 174 A CA -0.496 51.594 52.037 0.088 0.000 0.683 174 A CB 0.873 19.799 19.000 -0.124 0.000 1.278 174 A HN 0.726 nan 8.150 nan 0.000 0.412 175 A N -0.062 122.869 122.820 0.185 0.000 2.530 175 A HA 0.711 5.031 4.320 -0.000 0.000 0.288 175 A C -1.615 176.136 177.584 0.278 0.000 1.172 175 A CA -0.508 51.681 52.037 0.254 0.000 0.733 175 A CB 0.759 19.874 19.000 0.192 0.000 1.320 175 A HN 1.699 nan 8.150 nan 0.000 0.419 176 W N 3.150 124.488 121.300 0.064 0.000 2.510 176 W HA 0.428 5.088 4.660 -0.000 0.000 0.388 176 W C 0.700 177.263 176.519 0.074 0.000 1.092 176 W CA -0.046 57.342 57.345 0.071 0.000 1.562 176 W CB -0.096 29.396 29.460 0.054 0.000 1.603 176 W HN 0.767 nan 8.180 nan 0.000 0.396 177 T N 0.971 115.662 114.554 0.227 0.000 2.849 177 T HA 0.098 4.448 4.350 -0.000 0.000 0.284 177 T C 1.005 175.669 174.700 -0.061 0.000 1.004 177 T CA -0.332 61.817 62.100 0.081 0.000 1.021 177 T CB 1.444 70.432 68.868 0.201 0.000 1.013 177 T HN 0.301 nan 8.240 nan 0.000 0.527 178 D N 0.816 121.181 120.400 -0.057 0.000 2.144 178 D HA -0.088 4.551 4.640 -0.000 0.000 0.199 178 D C 2.165 178.454 176.300 -0.018 0.000 0.984 178 D CA 1.321 55.270 54.000 -0.085 0.000 0.834 178 D CB -0.245 40.524 40.800 -0.053 0.000 0.955 178 D HN 0.617 nan 8.370 nan 0.000 0.465 179 Q N 0.499 120.343 119.800 0.074 0.000 2.084 179 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 179 Q C 2.215 178.262 176.000 0.077 0.000 0.978 179 Q CA 1.131 56.995 55.803 0.103 0.000 0.844 179 Q CB -0.214 28.654 28.738 0.217 0.000 0.898 179 Q HN 0.402 nan 8.270 nan 0.000 0.426 180 Q N 0.297 120.178 119.800 0.134 0.000 2.050 180 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 180 Q C 1.929 178.009 176.000 0.133 0.000 0.980 180 Q CA 1.321 57.211 55.803 0.146 0.000 0.840 180 Q CB -0.045 28.893 28.738 0.333 0.000 0.898 180 Q HN 0.286 nan 8.270 nan 0.000 0.424 181 K N 0.226 120.643 120.400 0.029 0.000 2.103 181 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 181 K C 2.001 178.605 176.600 0.007 0.000 1.048 181 K CA 1.194 57.466 56.287 -0.025 0.000 0.930 181 K CB -0.179 32.159 32.500 -0.271 0.000 0.716 181 K HN 0.142 nan 8.250 nan 0.000 0.444 182 A N 1.316 124.135 122.820 -0.003 0.000 2.070 182 A HA -0.117 4.203 4.320 -0.000 0.000 0.220 182 A C 1.445 179.040 177.584 0.018 0.000 1.159 182 A CA 1.311 53.351 52.037 0.004 0.000 0.656 182 A CB 0.011 19.012 19.000 0.001 0.000 0.800 182 A HN 0.045 nan 8.150 nan 0.000 0.453 183 K N -0.356 120.063 120.400 0.031 0.000 2.397 183 K HA 0.104 4.424 4.320 -0.000 0.000 0.202 183 K C -0.345 176.284 176.600 0.049 0.000 1.022 183 K CA -0.122 56.182 56.287 0.029 0.000 1.141 183 K CB 0.481 32.989 32.500 0.013 0.000 0.857 183 K HN 0.334 nan 8.250 nan 0.000 0.514 184 K N 0.379 120.822 120.400 0.071 0.000 3.125 184 K HA -0.175 4.144 4.320 -0.000 0.000 0.268 184 K C -0.232 176.439 176.600 0.118 0.000 1.078 184 K CA 0.567 56.910 56.287 0.093 0.000 0.775 184 K CB -2.351 30.185 32.500 0.061 0.000 1.253 184 K HN 0.289 nan 8.250 nan 0.000 0.486 185 I N 0.795 121.467 120.570 0.169 0.000 2.412 185 I HA 0.159 4.329 4.170 -0.000 0.000 0.296 185 I C 0.569 176.860 176.117 0.289 0.000 0.987 185 I CA -0.522 60.879 61.300 0.168 0.000 1.180 185 I CB 1.891 39.973 38.000 0.137 0.000 1.340 185 I HN -0.102 nan 8.210 nan 0.000 0.455 186 T N 4.436 119.033 114.554 0.072 0.000 2.758 186 T HA 0.400 4.750 4.350 -0.000 0.000 0.285 186 T C -0.697 173.719 174.700 -0.473 0.000 0.981 186 T CA -0.398 61.559 62.100 -0.240 0.000 0.965 186 T CB 1.158 69.899 68.868 -0.212 0.000 0.927 186 T HN 0.516 nan 8.240 nan 0.000 0.448 187 D N 0.945 120.742 120.400 -1.004 0.000 2.752 187 D HA 0.704 5.344 4.640 -0.000 0.000 0.313 187 D C -1.228 174.706 176.300 -0.609 0.000 1.225 187 D CA -0.326 53.346 54.000 -0.547 0.000 0.976 187 D CB 2.176 42.884 40.800 -0.152 0.000 1.443 187 D HN 0.581 nan 8.370 nan 0.000 0.515 188 S N -1.070 114.510 115.700 -0.199 0.000 2.552 188 S HA 0.494 4.964 4.470 -0.000 0.000 0.272 188 S C -2.589 172.041 174.600 0.051 0.000 1.150 188 S CA -0.887 57.281 58.200 -0.053 0.000 0.849 188 S CB 2.000 65.147 63.200 -0.089 0.000 1.113 188 S HN 0.204 nan 8.310 nan 0.000 0.458 189 P HA -0.039 nan 4.420 nan 0.000 0.216 189 P C 0.978 178.345 177.300 0.111 0.000 1.150 189 P CA 1.359 64.527 63.100 0.113 0.000 0.837 189 P CB 0.012 31.775 31.700 0.105 0.000 0.786 190 E N -0.694 119.544 120.200 0.063 0.000 2.110 190 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 190 E C 1.856 178.524 176.600 0.113 0.000 0.988 190 E CA 0.766 57.199 56.400 0.056 0.000 0.804 190 E CB -1.132 28.567 29.700 -0.001 0.000 0.745 190 E HN 0.129 nan 8.360 nan 0.000 0.458 191 L N 0.111 121.374 121.223 0.065 0.000 2.109 191 L HA -0.007 4.333 4.340 -0.000 0.000 0.207 191 L C 2.139 179.061 176.870 0.086 0.000 1.086 191 L CA 1.600 56.473 54.840 0.055 0.000 0.760 191 L CB -0.326 41.730 42.059 -0.004 0.000 0.910 191 L HN 0.216 nan 8.230 nan 0.000 0.437 192 M N -1.933 117.730 119.600 0.104 0.000 2.175 192 M HA -0.230 4.250 4.480 -0.000 0.000 0.264 192 M C 2.203 178.584 176.300 0.134 0.000 1.063 192 M CA 1.890 57.256 55.300 0.111 0.000 1.119 192 M CB -0.300 32.375 32.600 0.124 0.000 1.377 192 M HN 0.327 nan 8.290 nan 0.000 0.415 193 F N 1.383 121.352 119.950 0.031 0.000 2.095 193 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 193 F C 2.377 178.187 175.800 0.017 0.000 1.104 193 F CA 2.445 60.460 58.000 0.026 0.000 1.232 193 F CB -0.560 38.453 39.000 0.022 0.000 0.987 193 F HN 0.356 nan 8.300 nan 0.000 0.475 194 E N -0.072 120.286 120.200 0.262 0.000 2.077 194 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 194 E C 1.734 178.338 176.600 0.007 0.000 0.989 194 E CA 1.742 58.222 56.400 0.134 0.000 0.800 194 E CB -0.341 29.453 29.700 0.157 0.000 0.746 194 E HN 0.411 nan 8.360 nan 0.000 0.452 195 D N 0.023 120.432 120.400 0.015 0.000 2.144 195 D HA -0.116 4.524 4.640 -0.000 0.000 0.199 195 D C 1.931 178.204 176.300 -0.044 0.000 0.984 195 D CA 1.653 55.649 54.000 -0.007 0.000 0.834 195 D CB -0.483 40.324 40.800 0.013 0.000 0.955 195 D HN 0.207 nan 8.370 nan 0.000 0.465 196 T N 0.945 115.453 114.554 -0.077 0.000 2.737 196 T HA -0.096 4.254 4.350 -0.000 0.000 0.265 196 T C 1.968 176.564 174.700 -0.172 0.000 1.038 196 T CA 0.848 62.884 62.100 -0.106 0.000 1.144 196 T CB -0.025 68.775 68.868 -0.113 0.000 0.866 196 T HN 0.058 nan 8.240 nan 0.000 0.434 197 M N 1.185 120.611 119.600 -0.290 0.000 2.117 197 M HA -0.017 4.463 4.480 -0.000 0.000 0.262 197 M C 2.273 178.486 176.300 -0.145 0.000 1.065 197 M CA 1.477 56.614 55.300 -0.272 0.000 1.114 197 M CB -1.013 31.371 32.600 -0.360 0.000 1.361 197 M HN 0.210 nan 8.290 nan 0.000 0.408 198 K N 0.028 120.368 120.400 -0.100 0.000 2.057 198 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 198 K C 1.984 178.549 176.600 -0.057 0.000 1.049 198 K CA 1.626 57.878 56.287 -0.059 0.000 0.931 198 K CB -0.364 32.117 32.500 -0.033 0.000 0.714 198 K HN 0.374 nan 8.250 nan 0.000 0.440 199 G N -0.189 108.577 108.800 -0.058 0.000 2.448 199 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.219 199 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.219 199 G C 1.302 176.165 174.900 -0.062 0.000 1.127 199 G CA 0.737 45.809 45.100 -0.048 0.000 0.766 199 G HN 0.468 nan 8.290 nan 0.000 0.552 200 G N -0.973 107.776 108.800 -0.085 0.000 3.141 200 G HA2 0.308 4.268 3.960 -0.000 0.000 0.218 200 G HA3 0.308 4.268 3.960 -0.000 0.000 0.218 200 G C 0.594 175.409 174.900 -0.142 0.000 1.170 200 G CA 0.304 45.336 45.100 -0.115 0.000 0.769 200 G HN 0.465 nan 8.290 nan 0.000 0.546 201 Q N -0.352 119.386 119.800 -0.104 0.000 2.494 201 Q HA -0.200 4.140 4.340 -0.000 0.000 0.272 201 Q C 0.412 176.358 176.000 -0.090 0.000 1.145 201 Q CA 0.417 56.168 55.803 -0.087 0.000 0.943 201 Q CB -1.666 27.018 28.738 -0.090 0.000 1.338 201 Q HN 0.540 nan 8.270 nan 0.000 0.492 202 N N -1.201 117.442 118.700 -0.096 0.000 2.714 202 N HA -0.230 4.510 4.740 -0.000 0.000 0.250 202 N C 0.297 175.753 175.510 -0.090 0.000 1.117 202 N CA 1.356 54.355 53.050 -0.085 0.000 0.719 202 N CB -0.495 37.963 38.487 -0.048 0.000 1.081 202 N HN 0.410 nan 8.380 nan 0.000 0.557 203 I N 0.205 120.695 120.570 -0.133 0.000 3.030 203 I HA -0.002 4.168 4.170 -0.000 0.000 0.270 203 I C 1.101 177.143 176.117 -0.126 0.000 1.211 203 I CA 0.395 61.609 61.300 -0.143 0.000 1.479 203 I CB -0.568 37.260 38.000 -0.287 0.000 1.105 203 I HN 0.147 nan 8.210 nan 0.000 0.447 204 N N 2.555 121.171 118.700 -0.141 0.000 2.374 204 N HA -0.088 4.652 4.740 -0.000 0.000 0.241 204 N C 0.075 175.531 175.510 -0.089 0.000 1.262 204 N CA 0.087 53.059 53.050 -0.131 0.000 0.880 204 N CB 0.662 39.048 38.487 -0.168 0.000 1.105 204 N HN 0.072 nan 8.380 nan 0.000 0.438 205 D N 1.646 122.003 120.400 -0.072 0.000 2.339 205 D HA 0.080 4.720 4.640 -0.000 0.000 0.256 205 D C -1.453 174.846 176.300 -0.001 0.000 1.214 205 D CA -2.178 51.806 54.000 -0.027 0.000 0.877 205 D CB 0.994 41.780 40.800 -0.023 0.000 1.111 205 D HN 0.310 nan 8.370 nan 0.000 0.478 206 P HA -0.113 nan 4.420 nan 0.000 0.220 206 P C 0.943 178.366 177.300 0.206 0.000 1.148 206 P CA 0.805 63.996 63.100 0.150 0.000 0.803 206 P CB 0.196 32.026 31.700 0.216 0.000 0.782 207 A N -0.040 122.852 122.820 0.120 0.000 1.929 207 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 207 A C 2.325 179.981 177.584 0.120 0.000 1.176 207 A CA 1.040 53.142 52.037 0.109 0.000 0.628 207 A CB -1.417 17.626 19.000 0.071 0.000 0.816 207 A HN 0.137 nan 8.150 nan 0.000 0.444 208 L N -0.553 120.733 121.223 0.106 0.000 2.179 208 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 208 L C 2.311 179.280 176.870 0.165 0.000 1.096 208 L CA 0.541 55.478 54.840 0.161 0.000 0.779 208 L CB -0.343 41.744 42.059 0.046 0.000 0.922 208 L HN 0.218 nan 8.230 nan 0.000 0.443 209 V N 0.072 120.043 119.914 0.095 0.000 2.548 209 V HA -0.247 3.873 4.120 -0.000 0.000 0.249 209 V C 2.512 178.763 176.094 0.262 0.000 1.055 209 V CA 1.552 63.893 62.300 0.068 0.000 1.065 209 V CB -0.494 31.220 31.823 -0.182 0.000 0.681 209 V HN 0.434 nan 8.190 nan 0.000 0.462 210 K N 0.187 120.798 120.400 0.351 0.000 2.097 210 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 210 K C 2.067 178.737 176.600 0.117 0.000 1.050 210 K CA 1.355 57.805 56.287 0.271 0.000 0.938 210 K CB -0.088 32.495 32.500 0.139 0.000 0.718 210 K HN 0.327 nan 8.250 nan 0.000 0.442 211 V N 1.666 121.593 119.914 0.022 0.000 2.295 211 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 211 V C 2.309 178.260 176.094 -0.238 0.000 1.049 211 V CA 1.559 63.705 62.300 -0.257 0.000 1.024 211 V CB -0.422 31.139 31.823 -0.436 0.000 0.648 211 V HN 0.350 nan 8.190 nan 0.000 0.447 212 L N 0.945 122.152 121.223 -0.028 0.000 1.990 212 L HA -0.210 4.130 4.340 -0.000 0.000 0.213 212 L C 2.719 179.646 176.870 0.096 0.000 1.072 212 L CA 2.728 57.607 54.840 0.065 0.000 0.755 212 L CB -0.635 41.515 42.059 0.151 0.000 0.889 212 L HN 0.541 nan 8.230 nan 0.000 0.432 213 S N -1.788 113.999 115.700 0.145 0.000 2.371 213 S HA -0.152 4.317 4.470 -0.000 0.000 0.224 213 S C 2.095 176.782 174.600 0.144 0.000 1.029 213 S CA 0.975 59.274 58.200 0.164 0.000 0.978 213 S CB -1.097 62.246 63.200 0.239 0.000 0.833 213 S HN 0.639 nan 8.310 nan 0.000 0.466 214 S N 1.263 117.050 115.700 0.145 0.000 2.423 214 S HA -0.067 4.403 4.470 -0.000 0.000 0.231 214 S C 1.570 176.282 174.600 0.187 0.000 1.014 214 S CA 0.751 59.041 58.200 0.150 0.000 0.965 214 S CB -0.999 62.290 63.200 0.149 0.000 0.785 214 S HN 0.791 nan 8.310 nan 0.000 0.495 215 H N 1.026 120.080 119.070 -0.027 0.000 2.575 215 H HA 0.191 4.747 4.556 -0.000 0.000 0.267 215 H C 2.410 177.721 175.328 -0.028 0.000 0.966 215 H CA 0.435 56.448 56.048 -0.059 0.000 1.165 215 H CB 0.290 29.971 29.762 -0.135 0.000 1.433 215 H HN 0.686 nan 8.280 nan 0.000 0.544 216 S N 1.470 117.243 115.700 0.123 0.000 2.365 216 S HA -0.253 4.217 4.470 -0.000 0.000 0.225 216 S C 2.033 176.661 174.600 0.048 0.000 1.039 216 S CA 1.461 59.712 58.200 0.084 0.000 1.033 216 S CB -0.151 63.104 63.200 0.092 0.000 0.887 216 S HN 0.382 nan 8.310 nan 0.000 0.447 217 K N 1.132 121.561 120.400 0.048 0.000 2.026 217 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 217 K C 1.585 178.196 176.600 0.019 0.000 1.048 217 K CA 1.787 58.089 56.287 0.025 0.000 0.929 217 K CB -0.443 32.084 32.500 0.045 0.000 0.713 217 K HN 0.266 nan 8.250 nan 0.000 0.439 218 D N 0.344 120.750 120.400 0.010 0.000 2.149 218 D HA -0.115 4.525 4.640 -0.000 0.000 0.198 218 D C 1.939 178.273 176.300 0.057 0.000 0.990 218 D CA 1.176 55.175 54.000 -0.002 0.000 0.839 218 D CB -0.165 40.582 40.800 -0.089 0.000 0.948 218 D HN 0.161 nan 8.370 nan 0.000 0.460 219 S N -0.380 115.362 115.700 0.070 0.000 2.383 219 S HA -0.074 4.396 4.470 -0.000 0.000 0.227 219 S C 2.263 176.968 174.600 0.176 0.000 1.026 219 S CA 0.304 58.598 58.200 0.157 0.000 0.981 219 S CB -0.045 63.232 63.200 0.128 0.000 0.818 219 S HN 0.088 nan 8.310 nan 0.000 0.472 220 V N 2.399 122.354 119.914 0.069 0.000 2.407 220 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 220 V C 1.996 178.126 176.094 0.061 0.000 1.055 220 V CA 1.716 64.026 62.300 0.018 0.000 1.049 220 V CB -0.619 31.130 31.823 -0.124 0.000 0.662 220 V HN 0.378 nan 8.190 nan 0.000 0.455 221 D N -1.367 119.079 120.400 0.077 0.000 2.117 221 D HA -0.202 4.438 4.640 -0.000 0.000 0.198 221 D C 1.712 178.103 176.300 0.151 0.000 0.982 221 D CA 1.179 55.232 54.000 0.088 0.000 0.828 221 D CB -0.254 40.588 40.800 0.071 0.000 0.967 221 D HN 0.621 nan 8.370 nan 0.000 0.464 222 W N 1.099 122.391 121.300 -0.013 0.000 2.358 222 W HA -0.114 4.545 4.660 -0.000 0.000 0.303 222 W C 2.054 178.570 176.519 -0.004 0.000 1.208 222 W CA 1.081 58.421 57.345 -0.008 0.000 1.274 222 W CB -0.218 29.239 29.460 -0.005 0.000 1.138 222 W HN -0.163 nan 8.180 nan 0.000 0.515 223 M N -0.362 119.259 119.600 0.034 0.000 2.132 223 M HA -0.142 4.338 4.480 -0.000 0.000 0.263 223 M C 1.858 178.097 176.300 -0.103 0.000 1.065 223 M CA 1.951 57.175 55.300 -0.128 0.000 1.122 223 M CB -1.874 30.717 32.600 -0.014 0.000 1.365 223 M HN -0.096 nan 8.290 nan 0.000 0.411 224 T N 1.172 115.715 114.554 -0.019 0.000 2.777 224 T HA -0.032 4.318 4.350 -0.000 0.000 0.266 224 T C 1.877 176.558 174.700 -0.033 0.000 1.040 224 T CA 1.541 63.639 62.100 -0.003 0.000 1.141 224 T CB -0.274 68.611 68.868 0.028 0.000 0.868 224 T HN 0.480 nan 8.240 nan 0.000 0.444 225 A N 1.236 124.032 122.820 -0.041 0.000 1.972 225 A HA 0.017 4.337 4.320 -0.000 0.000 0.219 225 A C 2.162 179.681 177.584 -0.108 0.000 1.169 225 A CA 1.252 53.258 52.037 -0.051 0.000 0.635 225 A CB -0.613 18.377 19.000 -0.016 0.000 0.810 225 A HN 0.471 nan 8.150 nan 0.000 0.446 226 M N -1.567 117.915 119.600 -0.196 0.000 2.618 226 M HA 0.143 4.623 4.480 -0.000 0.000 0.240 226 M C 1.327 177.531 176.300 -0.160 0.000 1.123 226 M CA 0.869 56.031 55.300 -0.231 0.000 1.060 226 M CB 0.283 32.645 32.600 -0.396 0.000 1.535 226 M HN 0.648 nan 8.290 nan 0.000 0.507 227 G N 0.086 108.823 108.800 -0.105 0.000 2.192 227 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.193 227 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.193 227 G C 0.130 175.022 174.900 -0.014 0.000 0.999 227 G CA -0.156 44.910 45.100 -0.057 0.000 0.659 227 G HN 0.609 nan 8.290 nan 0.000 0.503 228 A N 0.141 122.942 122.820 -0.031 0.000 2.351 228 A HA 0.567 4.887 4.320 -0.000 0.000 0.257 228 A C -0.002 177.711 177.584 0.215 0.000 1.087 228 A CA 0.555 52.654 52.037 0.103 0.000 0.798 228 A CB 0.620 19.620 19.000 -0.000 0.000 1.033 228 A HN 0.421 nan 8.150 nan 0.000 0.488 229 D N 1.549 122.178 120.400 0.383 0.000 2.412 229 D HA 0.424 5.063 4.640 -0.000 0.000 0.224 229 D C -0.469 175.895 176.300 0.107 0.000 1.093 229 D CA -0.025 54.049 54.000 0.122 0.000 0.850 229 D CB 0.288 41.059 40.800 -0.049 0.000 1.046 229 D HN 0.323 nan 8.370 nan 0.000 0.507 230 L N 3.642 124.937 121.223 0.119 0.000 3.209 230 L HA 0.156 4.495 4.340 -0.000 0.000 0.279 230 L C 1.702 178.672 176.870 0.167 0.000 1.301 230 L CA -0.116 54.819 54.840 0.159 0.000 1.004 230 L CB 0.553 42.715 42.059 0.173 0.000 1.402 230 L HN 0.414 nan 8.230 nan 0.000 0.577 231 T N -5.385 109.219 114.554 0.084 0.000 3.081 231 T HA -0.019 4.331 4.350 -0.000 0.000 0.255 231 T C 0.539 175.246 174.700 0.012 0.000 1.113 231 T CA 0.004 62.138 62.100 0.056 0.000 1.082 231 T CB 0.045 68.931 68.868 0.029 0.000 0.939 231 T HN 0.157 nan 8.240 nan 0.000 0.506 232 D N 1.150 121.548 120.400 -0.003 0.000 2.249 232 D HA 0.424 5.064 4.640 -0.000 0.000 0.246 232 D C -1.008 175.248 176.300 -0.074 0.000 1.114 232 D CA -0.408 53.573 54.000 -0.032 0.000 0.854 232 D CB 1.351 42.136 40.800 -0.025 0.000 1.132 232 D HN 0.060 nan 8.370 nan 0.000 0.461 233 V N 3.741 123.589 119.914 -0.111 0.000 2.376 233 V HA 0.768 4.888 4.120 -0.000 0.000 0.287 233 V C 0.860 176.898 176.094 -0.094 0.000 1.015 233 V CA -0.672 61.516 62.300 -0.187 0.000 0.834 233 V CB 1.235 32.883 31.823 -0.292 0.000 1.001 233 V HN 0.635 nan 8.190 nan 0.000 0.428 234 G N 3.224 111.987 108.800 -0.061 0.000 2.932 234 G HA2 0.735 4.695 3.960 -0.000 0.000 0.283 234 G HA3 0.735 4.695 3.960 -0.000 0.000 0.283 234 G C -1.028 173.866 174.900 -0.011 0.000 1.336 234 G CA -0.911 44.173 45.100 -0.027 0.000 1.056 234 G HN 0.580 nan 8.290 nan 0.000 0.522 235 M N 0.550 120.149 119.600 -0.002 0.000 2.363 235 M HA 0.699 5.179 4.480 -0.000 0.000 0.343 235 M C -0.535 175.769 176.300 0.007 0.000 1.165 235 M CA -0.459 54.844 55.300 0.006 0.000 1.046 235 M CB 1.424 34.027 32.600 0.005 0.000 1.648 235 M HN 0.345 nan 8.290 nan 0.000 0.452 236 M N 2.086 121.693 119.600 0.010 0.000 2.796 236 M HA 0.587 5.067 4.480 -0.000 0.000 0.303 236 M C 0.300 176.594 176.300 -0.009 0.000 1.240 236 M CA -0.742 54.559 55.300 0.002 0.000 0.831 236 M CB 1.156 33.764 32.600 0.013 0.000 1.750 236 M HN 0.852 nan 8.290 nan 0.000 0.484 237 G N -0.573 108.210 108.800 -0.028 0.000 2.491 237 G HA2 0.414 4.374 3.960 -0.000 0.000 0.242 237 G HA3 0.414 4.374 3.960 -0.000 0.000 0.242 237 G C 0.776 175.662 174.900 -0.023 0.000 1.266 237 G CA 0.320 45.400 45.100 -0.034 0.000 0.844 237 G HN 1.149 nan 8.290 nan 0.000 0.571 238 G N -0.679 108.110 108.800 -0.017 0.000 2.160 238 G HA2 0.191 4.151 3.960 -0.000 0.000 0.251 238 G HA3 0.191 4.151 3.960 -0.000 0.000 0.251 238 G C 0.429 175.328 174.900 -0.002 0.000 1.008 238 G CA 0.612 45.705 45.100 -0.012 0.000 0.724 238 G HN 1.897 nan 8.290 nan 0.000 0.514 239 A N -0.566 122.256 122.820 0.004 0.000 2.330 239 A HA 0.866 5.186 4.320 -0.000 0.000 0.327 239 A C 1.209 178.799 177.584 0.009 0.000 1.155 239 A CA 0.819 52.863 52.037 0.012 0.000 0.803 239 A CB 1.320 20.333 19.000 0.021 0.000 1.208 239 A HN 0.679 nan 8.150 nan 0.000 0.477 240 S N -0.229 115.477 115.700 0.009 0.000 2.406 240 S HA 0.083 4.552 4.470 -0.000 0.000 0.228 240 S C 0.900 175.499 174.600 -0.001 0.000 1.020 240 S CA 1.453 59.654 58.200 0.002 0.000 0.965 240 S CB -0.517 62.681 63.200 -0.003 0.000 0.798 240 S HN 1.411 nan 8.310 nan 0.000 0.488 241 V N -1.331 118.585 119.914 0.003 0.000 3.202 241 V HA 0.594 4.714 4.120 -0.000 0.000 0.306 241 V C -1.557 174.546 176.094 0.014 0.000 1.283 241 V CA -1.653 60.648 62.300 0.002 0.000 1.065 241 V CB 1.176 32.992 31.823 -0.012 0.000 1.079 241 V HN -0.130 nan 8.190 nan 0.000 0.448 242 N N 2.184 120.892 118.700 0.012 0.000 2.452 242 N HA 0.433 5.173 4.740 -0.000 0.000 0.266 242 N C 0.591 176.111 175.510 0.016 0.000 1.175 242 N CA 0.229 53.284 53.050 0.008 0.000 0.945 242 N CB 0.349 38.831 38.487 -0.008 0.000 1.063 242 N HN 0.855 nan 8.380 nan 0.000 0.472 243 R N 0.458 120.979 120.500 0.035 0.000 2.527 243 R HA 0.409 4.749 4.340 -0.000 0.000 0.402 243 R C -0.677 175.716 176.300 0.155 0.000 0.933 243 R CA -0.480 55.678 56.100 0.097 0.000 1.171 243 R CB 0.132 30.531 30.300 0.165 0.000 1.612 243 R HN 0.298 nan 8.270 nan 0.000 0.546 244 A N 2.128 124.992 122.820 0.073 0.000 2.294 244 A HA 0.363 4.683 4.320 -0.000 0.000 0.316 244 A C -0.829 176.810 177.584 0.091 0.000 1.359 244 A CA -0.525 51.591 52.037 0.132 0.000 0.956 244 A CB -0.076 18.972 19.000 0.081 0.000 1.155 244 A HN 0.391 nan 8.150 nan 0.000 0.544 245 H N 3.172 122.283 119.070 0.068 0.000 2.548 245 H HA 0.554 5.109 4.556 -0.000 0.000 0.331 245 H C 0.325 175.689 175.328 0.061 0.000 1.093 245 H CA -0.175 55.912 56.048 0.064 0.000 1.367 245 H CB 1.176 30.983 29.762 0.076 0.000 1.455 245 H HN 0.857 nan 8.280 nan 0.000 0.519 246 R N 1.810 122.390 120.500 0.134 0.000 2.747 246 R HA 0.373 4.713 4.340 -0.000 0.000 0.272 246 R C -3.667 172.652 176.300 0.031 0.000 1.032 246 R CA -2.144 54.008 56.100 0.088 0.000 0.896 246 R CB 0.324 30.658 30.300 0.057 0.000 1.253 246 R HN 0.263 nan 8.270 nan 0.000 0.461 247 P HA 0.077 nan 4.420 nan 0.000 0.269 247 P C -0.452 176.803 177.300 -0.076 0.000 1.215 247 P CA 0.179 63.211 63.100 -0.114 0.000 0.780 247 P CB 0.294 31.832 31.700 -0.269 0.000 0.898 248 T N 2.197 116.706 114.554 -0.075 0.000 2.830 248 T HA 0.158 4.508 4.350 -0.000 0.000 0.282 248 T C 1.461 176.130 174.700 -0.052 0.000 1.024 248 T CA 1.973 64.042 62.100 -0.052 0.000 1.144 248 T CB -0.851 67.987 68.868 -0.049 0.000 1.035 248 T HN 0.870 nan 8.240 nan 0.000 0.507 249 G N 2.388 111.164 108.800 -0.039 0.000 2.179 249 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.260 249 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.260 249 G C 0.890 175.764 174.900 -0.043 0.000 0.977 249 G CA 0.311 45.388 45.100 -0.038 0.000 0.641 249 G HN 2.097 nan 8.290 nan 0.000 0.533 250 G N -1.220 107.554 108.800 -0.042 0.000 2.165 250 G HA2 0.289 4.249 3.960 -0.000 0.000 0.226 250 G HA3 0.289 4.249 3.960 -0.000 0.000 0.226 250 G C 0.676 175.548 174.900 -0.047 0.000 1.035 250 G CA 0.950 46.026 45.100 -0.041 0.000 0.744 250 G HN 2.236 nan 8.290 nan 0.000 0.501 251 A N -0.238 122.550 122.820 -0.053 0.000 2.296 251 A HA 0.828 5.147 4.320 -0.000 0.000 0.264 251 A C 1.315 178.881 177.584 -0.031 0.000 1.097 251 A CA 0.527 52.531 52.037 -0.055 0.000 0.811 251 A CB 0.321 19.279 19.000 -0.069 0.000 1.072 251 A HN 1.872 nan 8.150 nan 0.000 0.495 252 G N -1.063 107.725 108.800 -0.021 0.000 2.380 252 G HA2 0.344 4.304 3.960 -0.000 0.000 0.242 252 G HA3 0.344 4.304 3.960 -0.000 0.000 0.242 252 G C 0.717 175.651 174.900 0.056 0.000 1.298 252 G CA 0.311 45.420 45.100 0.015 0.000 0.878 252 G HN 1.165 nan 8.290 nan 0.000 0.542 253 V N 3.097 123.058 119.914 0.079 0.000 2.788 253 V HA 0.067 4.187 4.120 -0.000 0.000 0.251 253 V C 2.415 178.589 176.094 0.135 0.000 1.068 253 V CA 2.550 64.923 62.300 0.121 0.000 1.090 253 V CB -0.523 31.371 31.823 0.119 0.000 0.710 253 V HN 0.785 nan 8.190 nan 0.000 0.467 254 G N -0.327 108.537 108.800 0.106 0.000 2.414 254 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.215 254 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.215 254 G C 1.762 176.714 174.900 0.087 0.000 1.188 254 G CA 0.912 46.068 45.100 0.093 0.000 0.783 254 G HN 0.679 nan 8.290 nan 0.000 0.537 255 A N -0.158 122.726 122.820 0.106 0.000 1.933 255 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 255 A C 2.093 179.735 177.584 0.096 0.000 1.175 255 A CA 1.882 53.983 52.037 0.106 0.000 0.628 255 A CB -0.827 18.263 19.000 0.149 0.000 0.814 255 A HN 0.585 nan 8.150 nan 0.000 0.444 256 H N -0.327 118.758 119.070 0.026 0.000 2.293 256 H HA -0.104 4.451 4.556 -0.000 0.000 0.300 256 H C 2.077 177.401 175.328 -0.007 0.000 1.082 256 H CA 2.084 58.138 56.048 0.010 0.000 1.308 256 H CB -0.041 29.729 29.762 0.015 0.000 1.375 256 H HN 0.220 nan 8.280 nan 0.000 0.495 257 V N 0.809 120.661 119.914 -0.103 0.000 2.287 257 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 257 V C 2.921 178.920 176.094 -0.159 0.000 1.053 257 V CA 1.551 63.761 62.300 -0.150 0.000 1.027 257 V CB -0.513 31.306 31.823 -0.006 0.000 0.646 257 V HN 0.280 nan 8.190 nan 0.000 0.447 258 V N -0.444 119.413 119.914 -0.094 0.000 2.343 258 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 258 V C 2.422 178.385 176.094 -0.218 0.000 1.051 258 V CA 2.246 64.465 62.300 -0.135 0.000 1.036 258 V CB -0.663 31.128 31.823 -0.053 0.000 0.654 258 V HN 0.585 nan 8.190 nan 0.000 0.451 259 Q N 0.191 119.897 119.800 -0.157 0.000 2.084 259 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 259 Q C 2.064 177.974 176.000 -0.151 0.000 0.978 259 Q CA 2.169 57.900 55.803 -0.120 0.000 0.844 259 Q CB -0.515 28.187 28.738 -0.059 0.000 0.898 259 Q HN 0.446 nan 8.270 nan 0.000 0.426 260 V N 0.474 120.235 119.914 -0.255 0.000 2.287 260 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 260 V C 2.317 178.254 176.094 -0.262 0.000 1.053 260 V CA 1.865 64.005 62.300 -0.266 0.000 1.027 260 V CB -0.618 30.991 31.823 -0.356 0.000 0.646 260 V HN 0.389 nan 8.190 nan 0.000 0.447 261 L N -1.399 119.640 121.223 -0.307 0.000 2.046 261 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 261 L C 2.493 179.080 176.870 -0.473 0.000 1.077 261 L CA 2.086 56.714 54.840 -0.353 0.000 0.747 261 L CB -0.726 41.135 42.059 -0.330 0.000 0.896 261 L HN 0.414 nan 8.230 nan 0.000 0.432 262 Y N 1.252 121.091 120.300 -0.768 0.000 2.128 262 Y HA -0.317 4.233 4.550 -0.000 0.000 0.284 262 Y C 2.307 178.058 175.900 -0.248 0.000 1.154 262 Y CA 1.916 59.645 58.100 -0.619 0.000 1.149 262 Y CB -0.271 37.909 38.460 -0.467 0.000 0.976 262 Y HN 0.219 nan 8.280 nan 0.000 0.505 263 D N -0.130 120.157 120.400 -0.188 0.000 2.149 263 D HA -0.203 4.436 4.640 -0.000 0.000 0.198 263 D C 1.774 177.945 176.300 -0.215 0.000 0.990 263 D CA 1.365 55.244 54.000 -0.202 0.000 0.839 263 D CB -0.447 40.296 40.800 -0.095 0.000 0.948 263 D HN 0.498 nan 8.370 nan 0.000 0.460 264 N N 0.266 118.847 118.700 -0.199 0.000 2.244 264 N HA -0.063 4.677 4.740 -0.000 0.000 0.183 264 N C 1.672 177.111 175.510 -0.120 0.000 1.016 264 N CA 0.848 53.802 53.050 -0.159 0.000 0.866 264 N CB 0.160 38.535 38.487 -0.187 0.000 0.980 264 N HN 0.096 nan 8.380 nan 0.000 0.430 265 A N 0.715 123.462 122.820 -0.122 0.000 1.929 265 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 265 A C 2.460 179.981 177.584 -0.106 0.000 1.176 265 A CA 0.775 52.793 52.037 -0.031 0.000 0.628 265 A CB -0.523 18.563 19.000 0.143 0.000 0.816 265 A HN 0.066 nan 8.150 nan 0.000 0.444 266 V N 0.499 120.262 119.914 -0.252 0.000 2.407 266 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 266 V C 2.523 178.538 176.094 -0.132 0.000 1.055 266 V CA 2.322 64.477 62.300 -0.242 0.000 1.049 266 V CB -0.636 30.956 31.823 -0.385 0.000 0.662 266 V HN 0.710 nan 8.190 nan 0.000 0.455 267 K N 0.352 120.679 120.400 -0.121 0.000 2.097 267 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 267 K C 2.106 178.677 176.600 -0.049 0.000 1.049 267 K CA 1.498 57.740 56.287 -0.076 0.000 0.933 267 K CB -0.073 32.381 32.500 -0.077 0.000 0.717 267 K HN 0.366 nan 8.250 nan 0.000 0.442 268 R N 0.296 120.772 120.500 -0.041 0.000 2.310 268 R HA 0.116 4.456 4.340 -0.000 0.000 0.202 268 R C 0.076 176.371 176.300 -0.008 0.000 0.933 268 R CA 0.077 56.168 56.100 -0.015 0.000 1.054 268 R CB -0.020 30.282 30.300 0.003 0.000 0.985 268 R HN 0.280 nan 8.270 nan 0.000 0.489 269 N N 1.155 119.843 118.700 -0.020 0.000 2.758 269 N HA -0.189 4.551 4.740 -0.000 0.000 0.248 269 N C -0.779 174.735 175.510 0.007 0.000 1.076 269 N CA 0.612 53.657 53.050 -0.009 0.000 0.696 269 N CB -0.795 37.690 38.487 -0.002 0.000 0.979 269 N HN 0.266 nan 8.380 nan 0.000 0.550 270 I N 0.674 121.252 120.570 0.013 0.000 2.529 270 I HA -0.014 4.156 4.170 -0.000 0.000 0.284 270 I C 1.001 177.142 176.117 0.039 0.000 1.082 270 I CA -0.135 61.186 61.300 0.034 0.000 1.406 270 I CB 0.521 38.554 38.000 0.055 0.000 1.405 270 I HN 0.012 nan 8.210 nan 0.000 0.548 271 D N 7.243 127.668 120.400 0.042 0.000 2.348 271 D HA 0.139 4.779 4.640 -0.000 0.000 0.259 271 D C -0.892 175.441 176.300 0.054 0.000 1.296 271 D CA -0.198 53.832 54.000 0.050 0.000 0.931 271 D CB 0.473 41.304 40.800 0.052 0.000 1.067 271 D HN 0.184 nan 8.370 nan 0.000 0.503 272 L N 4.623 125.886 121.223 0.066 0.000 2.296 272 L HA 0.496 4.836 4.340 -0.000 0.000 0.286 272 L C -0.769 176.149 176.870 0.079 0.000 1.023 272 L CA -0.435 54.445 54.840 0.066 0.000 0.812 272 L CB 1.139 43.267 42.059 0.115 0.000 1.223 272 L HN 0.218 nan 8.230 nan 0.000 0.421 273 R N 6.195 126.735 120.500 0.066 0.000 2.409 273 R HA 0.566 4.906 4.340 -0.000 0.000 0.313 273 R C -0.789 175.555 176.300 0.074 0.000 0.953 273 R CA -0.879 55.271 56.100 0.083 0.000 0.849 273 R CB 1.574 31.936 30.300 0.103 0.000 1.171 273 R HN 0.528 nan 8.270 nan 0.000 0.458 274 M N 1.505 121.158 119.600 0.090 0.000 2.267 274 M HA 0.181 4.661 4.480 -0.000 0.000 0.303 274 M C 0.655 177.015 176.300 0.099 0.000 1.164 274 M CA -0.353 54.997 55.300 0.084 0.000 1.060 274 M CB 0.183 32.838 32.600 0.092 0.000 1.455 274 M HN 0.590 nan 8.290 nan 0.000 0.483 275 N N 0.201 118.952 118.700 0.085 0.000 2.716 275 N HA -0.142 4.598 4.740 -0.000 0.000 0.250 275 N C -0.988 174.538 175.510 0.026 0.000 1.033 275 N CA 0.721 53.808 53.050 0.063 0.000 0.727 275 N CB -1.445 37.114 38.487 0.121 0.000 0.950 275 N HN 0.649 nan 8.380 nan 0.000 0.541 276 T N 0.578 115.142 114.554 0.017 0.000 2.906 276 T HA 0.295 4.645 4.350 -0.000 0.000 0.302 276 T C 0.221 174.897 174.700 -0.039 0.000 1.002 276 T CA -0.611 61.483 62.100 -0.010 0.000 0.988 276 T CB 2.085 70.970 68.868 0.028 0.000 0.972 276 T HN 0.182 nan 8.240 nan 0.000 0.447 277 R N 1.915 122.372 120.500 -0.071 0.000 2.346 277 R HA 0.625 4.965 4.340 -0.000 0.000 0.311 277 R C 0.477 176.741 176.300 -0.061 0.000 0.983 277 R CA -0.496 55.571 56.100 -0.056 0.000 0.880 277 R CB 0.846 31.110 30.300 -0.059 0.000 1.100 277 R HN 0.753 nan 8.270 nan 0.000 0.453 278 G N 4.252 113.031 108.800 -0.034 0.000 2.380 278 G HA2 0.212 4.172 3.960 -0.000 0.000 0.262 278 G HA3 0.212 4.172 3.960 -0.000 0.000 0.262 278 G C 0.577 175.474 174.900 -0.004 0.000 1.243 278 G CA -0.480 44.606 45.100 -0.023 0.000 0.865 278 G HN 0.555 nan 8.290 nan 0.000 0.513 279 I N 0.682 121.259 120.570 0.013 0.000 3.443 279 I HA 0.248 4.418 4.170 -0.000 0.000 0.277 279 I C 0.819 176.951 176.117 0.026 0.000 1.169 279 I CA 0.814 62.137 61.300 0.039 0.000 1.419 279 I CB -0.090 37.976 38.000 0.111 0.000 1.331 279 I HN 0.499 nan 8.210 nan 0.000 0.458 280 E N 1.168 121.381 120.200 0.022 0.000 2.287 280 E HA 0.344 4.694 4.350 -0.000 0.000 0.274 280 E C -1.433 175.169 176.600 0.005 0.000 0.896 280 E CA -0.242 56.160 56.400 0.003 0.000 0.788 280 E CB 2.922 32.613 29.700 -0.014 0.000 1.244 280 E HN -0.193 nan 8.360 nan 0.000 0.408 281 V N 5.435 125.349 119.914 0.001 0.000 2.572 281 V HA 0.153 4.273 4.120 -0.000 0.000 0.291 281 V C 0.321 176.411 176.094 -0.007 0.000 1.039 281 V CA 0.057 62.363 62.300 0.010 0.000 1.055 281 V CB 0.599 32.425 31.823 0.006 0.000 0.969 281 V HN 0.588 nan 8.190 nan 0.000 0.482 282 L N 6.344 127.568 121.223 0.002 0.000 2.289 282 L HA 0.566 4.905 4.340 -0.000 0.000 0.285 282 L C 0.131 176.993 176.870 -0.013 0.000 1.049 282 L CA -0.411 54.407 54.840 -0.036 0.000 0.804 282 L CB 1.053 43.065 42.059 -0.077 0.000 1.195 282 L HN 0.565 nan 8.230 nan 0.000 0.428 283 K N 1.335 121.717 120.400 -0.031 0.000 2.328 283 K HA 0.367 4.687 4.320 -0.000 0.000 0.246 283 K C -1.051 175.540 176.600 -0.015 0.000 0.955 283 K CA -0.962 55.320 56.287 -0.009 0.000 0.817 283 K CB 2.225 34.718 32.500 -0.013 0.000 1.208 283 K HN 0.586 nan 8.250 nan 0.000 0.432 284 D N -0.486 119.919 120.400 0.008 0.000 2.440 284 D HA -0.045 4.595 4.640 -0.000 0.000 0.269 284 D C 0.422 176.722 176.300 -0.000 0.000 1.249 284 D CA -0.311 53.693 54.000 0.007 0.000 1.055 284 D CB 0.195 41.014 40.800 0.031 0.000 1.104 284 D HN 0.615 nan 8.370 nan 0.000 0.561 285 D N -1.888 118.512 120.400 0.001 0.000 2.378 285 D HA -0.102 4.538 4.640 -0.000 0.000 0.222 285 D C 0.938 177.239 176.300 0.002 0.000 0.980 285 D CA 0.661 54.660 54.000 -0.003 0.000 0.907 285 D CB -0.113 40.686 40.800 -0.002 0.000 0.899 285 D HN 0.245 nan 8.370 nan 0.000 0.527 286 K N -0.457 119.949 120.400 0.010 0.000 2.414 286 K HA 0.244 4.564 4.320 -0.000 0.000 0.204 286 K C 0.952 177.561 176.600 0.015 0.000 1.026 286 K CA 0.325 56.620 56.287 0.014 0.000 1.108 286 K CB 1.093 33.607 32.500 0.022 0.000 0.855 286 K HN 0.267 nan 8.250 nan 0.000 0.517 287 G N 2.514 111.319 108.800 0.009 0.000 2.143 287 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.249 287 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.249 287 G C 0.249 175.157 174.900 0.014 0.000 0.981 287 G CA 0.837 45.940 45.100 0.004 0.000 0.665 287 G HN 0.415 nan 8.290 nan 0.000 0.528 288 T N -2.006 112.570 114.554 0.037 0.000 2.925 288 T HA 0.689 5.039 4.350 -0.000 0.000 0.285 288 T C 0.497 175.236 174.700 0.065 0.000 1.021 288 T CA -0.192 61.946 62.100 0.063 0.000 1.042 288 T CB 2.288 71.233 68.868 0.127 0.000 1.037 288 T HN 0.855 nan 8.240 nan 0.000 0.481 289 V N 3.798 123.753 119.914 0.069 0.000 2.694 289 V HA 0.167 4.286 4.120 -0.000 0.000 0.306 289 V C 1.464 177.631 176.094 0.121 0.000 1.054 289 V CA 0.572 62.919 62.300 0.078 0.000 1.161 289 V CB 0.370 32.235 31.823 0.071 0.000 0.916 289 V HN 1.100 nan 8.190 nan 0.000 0.490 290 K N 2.994 123.461 120.400 0.111 0.000 2.481 290 K HA 0.564 4.884 4.320 -0.000 0.000 0.210 290 K C 0.525 177.256 176.600 0.218 0.000 1.161 290 K CA 0.427 56.804 56.287 0.150 0.000 1.023 290 K CB 1.271 33.843 32.500 0.120 0.000 0.971 290 K HN 0.889 nan 8.250 nan 0.000 0.577 291 G N 1.122 110.037 108.800 0.191 0.000 2.333 291 G HA2 0.295 4.254 3.960 -0.000 0.000 0.288 291 G HA3 0.295 4.254 3.960 -0.000 0.000 0.288 291 G C -2.234 172.783 174.900 0.196 0.000 1.286 291 G CA -0.676 44.583 45.100 0.266 0.000 0.865 291 G HN 0.129 nan 8.290 nan 0.000 0.506 292 I N -0.376 120.336 120.570 0.236 0.000 2.692 292 I HA 0.634 4.804 4.170 -0.000 0.000 0.293 292 I C -1.452 174.768 176.117 0.171 0.000 1.200 292 I CA -1.083 60.303 61.300 0.144 0.000 1.036 292 I CB 1.900 39.953 38.000 0.089 0.000 1.258 292 I HN 0.713 nan 8.210 nan 0.000 0.421 293 L N 8.980 130.266 121.223 0.106 0.000 2.290 293 L HA 0.653 4.993 4.340 -0.000 0.000 0.284 293 L C -0.724 176.167 176.870 0.034 0.000 1.078 293 L CA 0.067 54.972 54.840 0.109 0.000 0.815 293 L CB 1.356 43.455 42.059 0.066 0.000 1.162 293 L HN 0.424 nan 8.230 nan 0.000 0.435 294 V N 2.252 122.118 119.914 -0.079 0.000 3.046 294 V HA 0.672 4.792 4.120 -0.000 0.000 0.316 294 V C -0.800 175.172 176.094 -0.204 0.000 1.104 294 V CA -1.022 61.162 62.300 -0.192 0.000 1.006 294 V CB 1.828 33.420 31.823 -0.384 0.000 1.058 294 V HN 0.849 nan 8.190 nan 0.000 0.440 295 K N 1.631 121.883 120.400 -0.246 0.000 2.507 295 K HA 0.652 4.972 4.320 -0.000 0.000 0.253 295 K C -0.047 176.405 176.600 -0.246 0.000 0.969 295 K CA -0.223 55.825 56.287 -0.400 0.000 0.908 295 K CB 1.160 33.316 32.500 -0.573 0.000 1.127 295 K HN 1.246 nan 8.250 nan 0.000 0.437 296 G N 3.350 112.066 108.800 -0.140 0.000 2.372 296 G HA2 0.119 4.079 3.960 -0.000 0.000 0.283 296 G HA3 0.119 4.079 3.960 -0.000 0.000 0.283 296 G C 0.669 175.504 174.900 -0.109 0.000 1.177 296 G CA -0.627 44.459 45.100 -0.024 0.000 0.842 296 G HN 0.874 nan 8.290 nan 0.000 0.503 297 M N 2.406 121.901 119.600 -0.175 0.000 2.213 297 M HA -0.080 4.400 4.480 -0.000 0.000 0.263 297 M C 1.134 177.175 176.300 -0.432 0.000 1.062 297 M CA 1.718 56.791 55.300 -0.378 0.000 1.105 297 M CB -0.041 32.206 32.600 -0.587 0.000 1.385 297 M HN 0.680 nan 8.290 nan 0.000 0.417 298 Y N -0.623 119.690 120.300 0.022 0.000 2.522 298 Y HA 0.183 4.733 4.550 -0.000 0.000 0.277 298 Y C 1.841 177.761 175.900 0.033 0.000 1.104 298 Y CA 0.256 58.378 58.100 0.036 0.000 1.260 298 Y CB 0.156 38.647 38.460 0.051 0.000 1.151 298 Y HN 0.067 nan 8.280 nan 0.000 0.539 299 K N 0.120 120.612 120.400 0.153 0.000 2.353 299 K HA 0.395 4.715 4.320 -0.000 0.000 0.195 299 K C 0.968 177.624 176.600 0.094 0.000 1.031 299 K CA 0.786 57.136 56.287 0.105 0.000 1.079 299 K CB 0.617 33.155 32.500 0.062 0.000 0.857 299 K HN 0.361 nan 8.250 nan 0.000 0.535 300 G N 1.272 110.103 108.800 0.052 0.000 2.615 300 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 300 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 300 G C -1.005 173.923 174.900 0.047 0.000 1.339 300 G CA -0.753 44.358 45.100 0.019 0.000 0.884 300 G HN 0.091 nan 8.290 nan 0.000 0.559 301 Y N 0.632 120.998 120.300 0.110 0.000 2.346 301 Y HA 0.575 5.125 4.550 0.000 0.000 0.330 301 Y C 0.905 176.944 175.900 0.232 0.000 1.178 301 Y CA 1.285 59.445 58.100 0.101 0.000 1.331 301 Y CB 0.913 39.414 38.460 0.069 0.000 1.253 301 Y HN 0.864 nan 8.280 nan 0.000 0.529 302 Y N 0.547 120.999 120.300 0.253 0.000 2.677 302 Y HA 0.577 5.127 4.550 -0.000 0.000 0.334 302 Y C -1.843 174.241 175.900 0.307 0.000 1.196 302 Y CA -2.437 55.798 58.100 0.225 0.000 1.059 302 Y CB 0.906 39.404 38.460 0.064 0.000 1.315 302 Y HN 0.609 nan 8.280 nan 0.000 0.455 303 W N 1.400 122.854 121.300 0.258 0.000 2.781 303 W HA 0.849 5.509 4.660 -0.000 0.000 0.345 303 W C -2.295 174.363 176.519 0.230 0.000 1.085 303 W CA -1.671 55.752 57.345 0.130 0.000 1.198 303 W CB 0.930 30.444 29.460 0.090 0.000 1.423 303 W HN 0.547 nan 8.180 nan 0.000 0.532 304 V N 2.725 122.791 119.914 0.252 0.000 2.495 304 V HA 0.294 4.413 4.120 -0.000 0.000 0.298 304 V C -0.017 176.165 176.094 0.147 0.000 1.031 304 V CA -1.032 61.325 62.300 0.094 0.000 0.871 304 V CB 1.500 33.408 31.823 0.142 0.000 0.988 304 V HN 0.533 nan 8.190 nan 0.000 0.432 305 K N 3.453 123.825 120.400 -0.046 0.000 2.227 305 K HA 0.777 5.097 4.320 -0.000 0.000 0.280 305 K C -0.514 176.155 176.600 0.116 0.000 1.041 305 K CA -0.092 56.257 56.287 0.104 0.000 0.905 305 K CB 1.116 33.586 32.500 -0.050 0.000 1.068 305 K HN 0.938 nan 8.250 nan 0.000 0.470 306 A N 3.458 126.380 122.820 0.169 0.000 2.604 306 A HA 0.247 4.567 4.320 -0.000 0.000 0.295 306 A C -0.532 177.150 177.584 0.162 0.000 1.067 306 A CA -0.773 51.346 52.037 0.138 0.000 0.683 306 A CB 1.203 20.279 19.000 0.125 0.000 1.281 306 A HN 0.807 nan 8.150 nan 0.000 0.407 307 D N 0.417 120.917 120.400 0.167 0.000 2.183 307 D HA 0.255 4.895 4.640 -0.000 0.000 0.203 307 D C 0.855 177.336 176.300 0.303 0.000 0.969 307 D CA 2.079 56.221 54.000 0.237 0.000 0.842 307 D CB 0.239 41.176 40.800 0.228 0.000 0.957 307 D HN 0.848 nan 8.370 nan 0.000 0.484 308 A N 0.086 123.043 122.820 0.228 0.000 2.475 308 A HA 0.579 4.899 4.320 -0.000 0.000 0.301 308 A C -1.050 176.621 177.584 0.145 0.000 1.059 308 A CA -0.545 51.609 52.037 0.195 0.000 0.710 308 A CB 2.148 21.274 19.000 0.209 0.000 1.288 308 A HN -0.096 nan 8.150 nan 0.000 0.408 309 V N 2.737 122.738 119.914 0.145 0.000 2.487 309 V HA 0.437 4.557 4.120 -0.000 0.000 0.298 309 V C -0.603 175.578 176.094 0.145 0.000 1.028 309 V CA -0.212 62.156 62.300 0.114 0.000 0.860 309 V CB 1.579 33.453 31.823 0.084 0.000 0.991 309 V HN 0.726 nan 8.190 nan 0.000 0.427 310 I N 5.821 126.455 120.570 0.106 0.000 2.328 310 I HA 0.374 4.544 4.170 -0.000 0.000 0.287 310 I C -0.408 175.756 176.117 0.079 0.000 1.012 310 I CA -0.380 60.990 61.300 0.117 0.000 1.195 310 I CB 1.304 39.343 38.000 0.064 0.000 1.350 310 I HN 0.348 nan 8.210 nan 0.000 0.464 311 L N 6.495 127.764 121.223 0.077 0.000 2.315 311 L HA 0.434 4.774 4.340 -0.000 0.000 0.283 311 L C 0.699 177.600 176.870 0.051 0.000 1.089 311 L CA -0.083 54.787 54.840 0.049 0.000 0.833 311 L CB 0.928 43.008 42.059 0.036 0.000 1.170 311 L HN 0.727 nan 8.230 nan 0.000 0.442 312 A N 1.291 124.136 122.820 0.041 0.000 2.959 312 A HA 0.256 4.576 4.320 -0.000 0.000 0.280 312 A C 0.917 178.523 177.584 0.036 0.000 0.953 312 A CA -0.243 51.821 52.037 0.045 0.000 1.047 312 A CB -0.138 18.891 19.000 0.047 0.000 1.147 312 A HN 0.738 nan 8.150 nan 0.000 0.489 313 T N -2.983 111.592 114.554 0.036 0.000 3.129 313 T HA 0.456 4.806 4.350 -0.000 0.000 0.251 313 T C 1.186 175.913 174.700 0.044 0.000 1.117 313 T CA 0.829 62.950 62.100 0.035 0.000 1.034 313 T CB -0.251 68.637 68.868 0.033 0.000 0.968 313 T HN 2.034 nan 8.240 nan 0.000 0.526 314 G N 0.130 108.959 108.800 0.047 0.000 2.741 314 G HA2 0.223 4.183 3.960 -0.000 0.000 0.222 314 G HA3 0.223 4.183 3.960 -0.000 0.000 0.222 314 G C 0.104 175.041 174.900 0.062 0.000 1.364 314 G CA -0.565 44.561 45.100 0.044 0.000 0.866 314 G HN 0.880 nan 8.290 nan 0.000 0.555 315 G N -1.719 107.104 108.800 0.039 0.000 2.531 315 G HA2 0.747 4.707 3.960 -0.000 0.000 0.281 315 G HA3 0.747 4.707 3.960 -0.000 0.000 0.281 315 G C 0.314 175.292 174.900 0.129 0.000 1.382 315 G CA 0.304 45.436 45.100 0.054 0.000 1.045 315 G HN 1.771 nan 8.290 nan 0.000 0.533 316 F N -2.334 117.609 119.950 -0.011 0.000 2.814 316 F HA 0.626 5.153 4.527 0.000 0.000 0.326 316 F C 1.465 177.262 175.800 -0.005 0.000 1.159 316 F CA -0.331 57.666 58.000 -0.005 0.000 1.234 316 F CB 0.169 39.165 39.000 -0.006 0.000 1.016 316 F HN 0.370 nan 8.300 nan 0.000 0.510 317 A N 0.619 123.309 122.820 -0.217 0.000 2.121 317 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 317 A C 2.171 179.732 177.584 -0.038 0.000 1.154 317 A CA 1.334 53.259 52.037 -0.186 0.000 0.679 317 A CB -0.350 18.535 19.000 -0.191 0.000 0.795 317 A HN 0.332 nan 8.150 nan 0.000 0.458 318 K N 0.660 121.070 120.400 0.016 0.000 2.296 318 K HA -0.033 4.287 4.320 -0.000 0.000 0.200 318 K C 0.548 177.191 176.600 0.071 0.000 1.048 318 K CA 0.477 56.791 56.287 0.044 0.000 0.966 318 K CB -0.170 32.361 32.500 0.053 0.000 0.754 318 K HN 0.379 nan 8.250 nan 0.000 0.466 319 N N 1.399 120.165 118.700 0.110 0.000 2.555 319 N HA -0.017 4.723 4.740 -0.000 0.000 0.244 319 N C 0.037 175.618 175.510 0.118 0.000 1.114 319 N CA 0.154 53.277 53.050 0.122 0.000 0.963 319 N CB -0.174 38.408 38.487 0.158 0.000 1.276 319 N HN 0.233 nan 8.380 nan 0.000 0.510 320 N N 2.590 121.338 118.700 0.080 0.000 2.309 320 N HA -0.089 4.651 4.740 -0.000 0.000 0.182 320 N C 0.634 176.181 175.510 0.062 0.000 1.018 320 N CA 0.814 53.904 53.050 0.068 0.000 0.876 320 N CB 0.391 38.915 38.487 0.062 0.000 0.972 320 N HN 0.602 nan 8.380 nan 0.000 0.434 321 E N 0.486 120.720 120.200 0.056 0.000 2.051 321 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 321 E C 2.103 178.727 176.600 0.041 0.000 0.991 321 E CA 0.855 57.278 56.400 0.038 0.000 0.799 321 E CB -0.052 29.663 29.700 0.026 0.000 0.748 321 E HN 0.294 nan 8.360 nan 0.000 0.449 322 R N 0.736 121.274 120.500 0.062 0.000 2.073 322 R HA -0.102 4.238 4.340 -0.000 0.000 0.229 322 R C 2.317 178.706 176.300 0.149 0.000 1.120 322 R CA 0.851 56.983 56.100 0.053 0.000 0.967 322 R CB -0.094 30.202 30.300 -0.006 0.000 0.862 322 R HN 0.001 nan 8.270 nan 0.000 0.436 323 V N 1.165 121.215 119.914 0.227 0.000 2.287 323 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 323 V C 2.431 178.566 176.094 0.068 0.000 1.053 323 V CA 2.077 64.489 62.300 0.185 0.000 1.027 323 V CB -0.739 31.124 31.823 0.067 0.000 0.646 323 V HN 0.563 nan 8.190 nan 0.000 0.447 324 A N -0.651 122.190 122.820 0.035 0.000 2.015 324 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 324 A C 2.229 179.812 177.584 -0.001 0.000 1.163 324 A CA 1.680 53.717 52.037 0.000 0.000 0.646 324 A CB -0.401 18.601 19.000 0.004 0.000 0.806 324 A HN 0.578 nan 8.150 nan 0.000 0.448 325 K N -0.680 119.725 120.400 0.009 0.000 2.288 325 K HA 0.087 4.407 4.320 -0.000 0.000 0.201 325 K C 1.480 178.072 176.600 -0.013 0.000 1.048 325 K CA 0.925 57.208 56.287 -0.008 0.000 0.956 325 K CB -0.156 32.334 32.500 -0.016 0.000 0.746 325 K HN 0.467 nan 8.250 nan 0.000 0.461 326 L N -0.252 120.974 121.223 0.006 0.000 2.316 326 L HA 0.056 4.396 4.340 -0.000 0.000 0.207 326 L C 0.398 177.247 176.870 -0.034 0.000 1.070 326 L CA 0.346 55.182 54.840 -0.006 0.000 0.820 326 L CB 0.426 42.520 42.059 0.059 0.000 0.992 326 L HN 0.033 nan 8.230 nan 0.000 0.466 327 D N -0.770 119.611 120.400 -0.032 0.000 2.330 327 D HA 0.188 4.828 4.640 -0.000 0.000 0.249 327 D C -2.103 174.152 176.300 -0.075 0.000 1.306 327 D CA -1.789 52.173 54.000 -0.063 0.000 0.956 327 D CB 1.477 42.230 40.800 -0.078 0.000 1.261 327 D HN -0.184 nan 8.370 nan 0.000 0.544 328 P HA -0.095 nan 4.420 nan 0.000 0.225 328 P C 1.337 178.592 177.300 -0.076 0.000 1.148 328 P CA 0.710 63.778 63.100 -0.054 0.000 0.779 328 P CB 0.145 31.826 31.700 -0.033 0.000 0.780 329 S N -0.828 114.810 115.700 -0.104 0.000 2.474 329 S HA -0.057 4.413 4.470 -0.000 0.000 0.235 329 S C 1.500 175.905 174.600 -0.325 0.000 0.997 329 S CA 0.793 58.913 58.200 -0.134 0.000 0.949 329 S CB -1.279 61.856 63.200 -0.109 0.000 0.766 329 S HN 0.149 nan 8.310 nan 0.000 0.517 330 L N 0.515 121.493 121.223 -0.408 0.000 2.700 330 L HA 0.341 4.680 4.340 -0.000 0.000 0.234 330 L C 0.883 177.555 176.870 -0.330 0.000 1.156 330 L CA -0.279 54.117 54.840 -0.739 0.000 0.946 330 L CB -0.099 41.650 42.059 -0.516 0.000 1.216 330 L HN 0.203 nan 8.230 nan 0.000 0.493 331 K N 1.087 121.420 120.400 -0.112 0.000 2.451 331 K HA 0.190 4.509 4.320 -0.000 0.000 0.280 331 K C 1.173 177.861 176.600 0.146 0.000 1.020 331 K CA 0.965 57.264 56.287 0.020 0.000 1.008 331 K CB 0.436 32.948 32.500 0.021 0.000 0.917 331 K HN 0.214 nan 8.250 nan 0.000 0.478 332 G N 3.335 112.223 108.800 0.146 0.000 2.179 332 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.260 332 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.260 332 G C -0.203 174.841 174.900 0.240 0.000 0.977 332 G CA -0.082 45.115 45.100 0.163 0.000 0.641 332 G HN 0.482 nan 8.290 nan 0.000 0.533 333 F N 1.503 121.450 119.950 -0.005 0.000 2.380 333 F HA 0.605 5.132 4.527 -0.000 0.000 0.325 333 F C 1.605 177.398 175.800 -0.012 0.000 1.136 333 F CA -1.450 56.544 58.000 -0.011 0.000 1.171 333 F CB 0.524 39.520 39.000 -0.007 0.000 1.230 333 F HN 0.297 nan 8.300 nan 0.000 0.554 334 I N -0.588 120.046 120.570 0.106 0.000 2.886 334 I HA 0.496 4.666 4.170 -0.000 0.000 0.299 334 I C 0.064 176.228 176.117 0.079 0.000 1.044 334 I CA -0.392 60.938 61.300 0.050 0.000 1.310 334 I CB 1.333 39.320 38.000 -0.022 0.000 1.441 334 I HN 0.420 nan 8.210 nan 0.000 0.578 335 S N 0.885 116.611 115.700 0.043 0.000 2.568 335 S HA 0.424 4.894 4.470 -0.000 0.000 0.302 335 S C 0.731 175.345 174.600 0.022 0.000 1.082 335 S CA -0.089 58.139 58.200 0.047 0.000 1.009 335 S CB 1.613 64.834 63.200 0.034 0.000 1.069 335 S HN 0.841 nan 8.310 nan 0.000 0.500 336 T N 0.389 114.975 114.554 0.054 0.000 3.129 336 T HA 0.228 4.578 4.350 -0.000 0.000 0.251 336 T C 0.528 175.246 174.700 0.029 0.000 1.117 336 T CA 0.025 62.151 62.100 0.043 0.000 1.034 336 T CB -0.641 68.322 68.868 0.158 0.000 0.968 336 T HN 0.543 nan 8.240 nan 0.000 0.526 337 N N 2.105 120.814 118.700 0.014 0.000 2.445 337 N HA 0.286 5.025 4.740 -0.000 0.000 0.264 337 N C -0.131 175.382 175.510 0.005 0.000 1.227 337 N CA -0.740 52.311 53.050 0.002 0.000 0.963 337 N CB 0.750 39.230 38.487 -0.011 0.000 1.188 337 N HN 0.466 nan 8.380 nan 0.000 0.491 338 Q N 0.634 120.448 119.800 0.023 0.000 2.417 338 Q HA 0.175 4.515 4.340 -0.000 0.000 0.241 338 Q C -2.056 173.971 176.000 0.045 0.000 1.008 338 Q CA -0.886 54.943 55.803 0.043 0.000 0.901 338 Q CB 0.240 29.024 28.738 0.076 0.000 1.259 338 Q HN 0.331 nan 8.270 nan 0.000 0.489 339 P HA -0.083 nan 4.420 nan 0.000 0.223 339 P C 0.560 177.938 177.300 0.129 0.000 1.151 339 P CA 1.505 64.663 63.100 0.095 0.000 0.787 339 P CB 0.051 31.842 31.700 0.151 0.000 0.788 340 G N -0.169 108.710 108.800 0.132 0.000 3.042 340 G HA2 0.212 4.172 3.960 -0.000 0.000 0.212 340 G HA3 0.212 4.172 3.960 -0.000 0.000 0.212 340 G C 0.854 175.807 174.900 0.088 0.000 1.166 340 G CA 0.173 45.342 45.100 0.114 0.000 0.767 340 G HN 0.371 nan 8.290 nan 0.000 0.546 341 A N 1.089 123.955 122.820 0.078 0.000 3.037 341 A HA 0.478 4.798 4.320 -0.000 0.000 0.272 341 A C 1.209 178.852 177.584 0.099 0.000 1.723 341 A CA 0.066 52.146 52.037 0.071 0.000 1.413 341 A CB -0.400 18.624 19.000 0.039 0.000 1.112 341 A HN 0.775 nan 8.150 nan 0.000 0.606 342 V N -1.715 118.265 119.914 0.110 0.000 3.477 342 V HA 0.573 4.693 4.120 -0.000 0.000 0.297 342 V C 1.026 177.201 176.094 0.134 0.000 1.433 342 V CA 0.475 62.852 62.300 0.128 0.000 1.052 342 V CB -0.547 31.326 31.823 0.084 0.000 0.895 342 V HN 1.604 nan 8.190 nan 0.000 0.438 343 G N 1.965 110.845 108.800 0.133 0.000 2.141 343 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.231 343 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.231 343 G C 0.456 175.358 174.900 0.003 0.000 0.984 343 G CA 0.469 45.614 45.100 0.074 0.000 0.660 343 G HN 0.692 nan 8.290 nan 0.000 0.525 344 D N 0.686 121.097 120.400 0.017 0.000 2.219 344 D HA -0.013 4.627 4.640 -0.000 0.000 0.205 344 D C 2.213 178.511 176.300 -0.002 0.000 0.970 344 D CA 1.521 55.520 54.000 -0.000 0.000 0.851 344 D CB -1.104 39.700 40.800 0.007 0.000 0.943 344 D HN 0.665 nan 8.370 nan 0.000 0.488 345 G N 1.084 109.892 108.800 0.012 0.000 2.432 345 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.219 345 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.219 345 G C 1.893 176.792 174.900 -0.002 0.000 1.135 345 G CA 0.474 45.581 45.100 0.011 0.000 0.767 345 G HN 0.299 nan 8.290 nan 0.000 0.550 346 L N 0.303 121.519 121.223 -0.013 0.000 2.093 346 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 346 L C 2.441 179.281 176.870 -0.050 0.000 1.085 346 L CA 0.983 55.800 54.840 -0.037 0.000 0.755 346 L CB -0.312 41.700 42.059 -0.079 0.000 0.904 346 L HN 0.091 nan 8.230 nan 0.000 0.435 347 D N -0.298 120.071 120.400 -0.052 0.000 2.117 347 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 347 D C 2.324 178.605 176.300 -0.033 0.000 0.987 347 D CA 1.043 55.014 54.000 -0.048 0.000 0.829 347 D CB -0.213 40.560 40.800 -0.045 0.000 0.961 347 D HN 0.067 nan 8.370 nan 0.000 0.460 348 V N 1.317 121.218 119.914 -0.022 0.000 2.343 348 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 348 V C 2.495 178.578 176.094 -0.019 0.000 1.051 348 V CA 1.806 64.097 62.300 -0.015 0.000 1.036 348 V CB -0.825 30.995 31.823 -0.005 0.000 0.654 348 V HN 0.190 nan 8.190 nan 0.000 0.451 349 A N -0.554 122.254 122.820 -0.020 0.000 1.902 349 A HA -0.220 4.099 4.320 -0.000 0.000 0.217 349 A C 2.203 179.768 177.584 -0.032 0.000 1.181 349 A CA 1.754 53.777 52.037 -0.024 0.000 0.623 349 A CB -0.426 18.561 19.000 -0.022 0.000 0.818 349 A HN 0.611 nan 8.150 nan 0.000 0.443 350 E N -0.130 120.048 120.200 -0.037 0.000 2.106 350 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 350 E C 1.501 178.079 176.600 -0.037 0.000 0.984 350 E CA 0.917 57.293 56.400 -0.040 0.000 0.806 350 E CB -0.194 29.477 29.700 -0.047 0.000 0.750 350 E HN 0.521 nan 8.360 nan 0.000 0.458 351 N N 0.794 119.474 118.700 -0.034 0.000 2.289 351 N HA -0.106 4.634 4.740 -0.000 0.000 0.184 351 N C 1.303 176.794 175.510 -0.032 0.000 1.016 351 N CA 1.003 54.034 53.050 -0.033 0.000 0.872 351 N CB -0.081 38.388 38.487 -0.030 0.000 0.973 351 N HN 0.087 nan 8.380 nan 0.000 0.433 352 A N -0.581 122.221 122.820 -0.031 0.000 2.251 352 A HA 0.471 4.791 4.320 -0.000 0.000 0.209 352 A C 1.491 179.054 177.584 -0.035 0.000 1.187 352 A CA 0.741 52.759 52.037 -0.031 0.000 0.823 352 A CB -0.216 18.767 19.000 -0.028 0.000 0.846 352 A HN 0.311 nan 8.150 nan 0.000 0.486 353 G N -1.805 106.974 108.800 -0.035 0.000 2.195 353 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.224 353 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.224 353 G C 0.748 175.625 174.900 -0.039 0.000 0.990 353 G CA 0.063 45.142 45.100 -0.036 0.000 0.639 353 G HN 1.408 nan 8.290 nan 0.000 0.514 354 G N 0.551 109.326 108.800 -0.041 0.000 2.441 354 G HA2 0.650 4.610 3.960 -0.000 0.000 0.243 354 G HA3 0.650 4.610 3.960 -0.000 0.000 0.243 354 G C 0.457 175.335 174.900 -0.038 0.000 1.281 354 G CA 0.945 46.019 45.100 -0.043 0.000 0.854 354 G HN 1.519 nan 8.290 nan 0.000 0.560 355 A N 1.611 124.409 122.820 -0.036 0.000 2.293 355 A HA 0.762 5.082 4.320 -0.000 0.000 0.302 355 A C 0.163 177.730 177.584 -0.028 0.000 1.119 355 A CA -0.552 51.467 52.037 -0.031 0.000 0.823 355 A CB 0.718 19.702 19.000 -0.027 0.000 1.097 355 A HN 0.672 nan 8.150 nan 0.000 0.491 356 L N 0.662 121.869 121.223 -0.026 0.000 2.313 356 L HA 0.707 5.047 4.340 -0.000 0.000 0.268 356 L C 0.115 176.981 176.870 -0.006 0.000 1.010 356 L CA -0.850 53.979 54.840 -0.018 0.000 0.814 356 L CB 1.803 43.846 42.059 -0.028 0.000 1.304 356 L HN 0.951 nan 8.230 nan 0.000 0.441 357 K N -1.334 119.073 120.400 0.012 0.000 2.536 357 K HA 0.416 4.736 4.320 -0.000 0.000 0.269 357 K C -1.098 175.542 176.600 0.068 0.000 0.965 357 K CA -0.812 55.493 56.287 0.029 0.000 0.860 357 K CB 1.919 34.433 32.500 0.024 0.000 1.423 357 K HN 0.411 nan 8.250 nan 0.000 0.438 358 D N 0.804 121.266 120.400 0.103 0.000 2.882 358 D HA -0.172 4.468 4.640 -0.000 0.000 0.229 358 D C 0.764 177.155 176.300 0.152 0.000 1.167 358 D CA 1.031 55.158 54.000 0.213 0.000 0.759 358 D CB -0.550 40.426 40.800 0.292 0.000 1.088 358 D HN 0.612 nan 8.370 nan 0.000 0.425 359 M N -0.326 119.311 119.600 0.062 0.000 2.358 359 M HA -0.150 4.330 4.480 -0.000 0.000 0.264 359 M C 2.253 178.582 176.300 0.048 0.000 1.064 359 M CA 1.359 56.716 55.300 0.095 0.000 1.093 359 M CB -0.546 32.080 32.600 0.044 0.000 1.401 359 M HN 0.347 nan 8.290 nan 0.000 0.440 360 Q N -0.167 119.542 119.800 -0.152 0.000 2.435 360 Q HA -0.111 4.229 4.340 -0.000 0.000 0.207 360 Q C -0.545 175.272 176.000 -0.305 0.000 0.956 360 Q CA 0.753 56.398 55.803 -0.264 0.000 0.917 360 Q CB -0.569 27.927 28.738 -0.404 0.000 0.997 360 Q HN 0.377 nan 8.270 nan 0.000 0.497 361 Y N 1.240 121.554 120.300 0.024 0.000 2.477 361 Y HA 0.471 5.020 4.550 -0.000 0.000 0.349 361 Y C 0.005 175.890 175.900 -0.025 0.000 0.977 361 Y CA -0.789 57.311 58.100 -0.001 0.000 1.214 361 Y CB 0.562 39.024 38.460 0.003 0.000 1.124 361 Y HN -0.028 nan 8.280 nan 0.000 0.521 362 I N 2.953 123.564 120.570 0.068 0.000 2.498 362 I HA 0.292 4.462 4.170 -0.000 0.000 0.290 362 I C -0.578 175.525 176.117 -0.023 0.000 1.032 362 I CA -1.011 60.269 61.300 -0.033 0.000 1.073 362 I CB 2.264 40.206 38.000 -0.096 0.000 1.251 362 I HN 0.422 nan 8.210 nan 0.000 0.426 363 Q N 4.707 124.492 119.800 -0.026 0.000 2.257 363 Q HA 0.692 5.032 4.340 -0.000 0.000 0.255 363 Q C -0.881 175.142 176.000 0.039 0.000 0.920 363 Q CA -0.669 55.140 55.803 0.009 0.000 0.927 363 Q CB 1.811 30.567 28.738 0.031 0.000 1.229 363 Q HN 0.788 nan 8.270 nan 0.000 0.433 364 A N 4.233 127.075 122.820 0.037 0.000 2.274 364 A HA 0.229 4.549 4.320 -0.000 0.000 0.309 364 A C -0.869 176.769 177.584 0.090 0.000 1.226 364 A CA -0.541 51.550 52.037 0.090 0.000 0.853 364 A CB 0.498 19.559 19.000 0.101 0.000 1.146 364 A HN 0.865 nan 8.150 nan 0.000 0.518 365 H N 4.407 123.475 119.070 -0.002 0.000 2.764 365 H HA 0.169 4.725 4.556 -0.000 0.000 0.341 365 H C -1.825 173.458 175.328 -0.075 0.000 1.072 365 H CA -1.450 54.512 56.048 -0.143 0.000 1.444 365 H CB 1.517 31.030 29.762 -0.415 0.000 1.458 365 H HN 0.345 nan 8.280 nan 0.000 0.572 366 P HA -0.050 nan 4.420 nan 0.000 0.221 366 P C 0.238 177.589 177.300 0.086 0.000 1.150 366 P CA 1.062 64.172 63.100 0.018 0.000 0.800 366 P CB 0.204 31.865 31.700 -0.065 0.000 0.787 367 T N -2.376 112.319 114.554 0.235 0.000 3.331 367 T HA 0.524 4.874 4.350 -0.000 0.000 0.381 367 T C -0.408 174.259 174.700 -0.054 0.000 1.656 367 T CA -0.762 61.380 62.100 0.069 0.000 1.453 367 T CB -0.542 68.347 68.868 0.035 0.000 1.066 367 T HN -0.146 nan 8.240 nan 0.000 0.655 368 L N 2.402 123.576 121.223 -0.083 0.000 2.334 368 L HA 0.620 4.959 4.340 -0.000 0.000 0.277 368 L C 0.614 177.400 176.870 -0.141 0.000 1.075 368 L CA -0.389 54.367 54.840 -0.140 0.000 0.804 368 L CB 1.488 43.484 42.059 -0.105 0.000 1.174 368 L HN 0.632 nan 8.230 nan 0.000 0.438 369 S N 2.602 118.213 115.700 -0.148 0.000 2.516 369 S HA 0.076 4.546 4.470 -0.000 0.000 0.282 369 S C 1.118 175.647 174.600 -0.118 0.000 1.286 369 S CA -0.607 57.514 58.200 -0.132 0.000 1.066 369 S CB 0.966 64.103 63.200 -0.104 0.000 0.884 369 S HN 0.545 nan 8.310 nan 0.000 0.491 370 V N 6.301 126.138 119.914 -0.129 0.000 2.358 370 V HA -0.094 4.026 4.120 -0.000 0.000 0.246 370 V C 2.534 178.570 176.094 -0.097 0.000 1.047 370 V CA 2.066 64.291 62.300 -0.125 0.000 1.035 370 V CB -0.626 31.107 31.823 -0.150 0.000 0.658 370 V HN 0.927 nan 8.190 nan 0.000 0.452 371 K N 0.005 120.358 120.400 -0.079 0.000 2.062 371 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 371 K C 1.957 178.517 176.600 -0.065 0.000 1.051 371 K CA 1.488 57.739 56.287 -0.060 0.000 0.941 371 K CB -0.331 32.148 32.500 -0.034 0.000 0.719 371 K HN 0.496 nan 8.250 nan 0.000 0.440 372 G N -0.994 107.771 108.800 -0.058 0.000 2.887 372 G HA2 0.111 4.071 3.960 -0.000 0.000 0.211 372 G HA3 0.111 4.071 3.960 -0.000 0.000 0.211 372 G C 0.770 175.620 174.900 -0.083 0.000 1.152 372 G CA 0.353 45.422 45.100 -0.053 0.000 0.769 372 G HN 0.482 nan 8.290 nan 0.000 0.541 373 G N -0.704 108.039 108.800 -0.094 0.000 2.179 373 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.257 373 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.257 373 G C 0.279 175.109 174.900 -0.117 0.000 1.010 373 G CA 0.851 45.885 45.100 -0.110 0.000 0.736 373 G HN 1.574 nan 8.290 nan 0.000 0.513 374 V N -3.709 116.147 119.914 -0.096 0.000 3.001 374 V HA 0.832 4.952 4.120 -0.000 0.000 0.314 374 V C 0.792 176.826 176.094 -0.099 0.000 1.099 374 V CA -1.279 60.970 62.300 -0.085 0.000 0.989 374 V CB 1.979 33.781 31.823 -0.035 0.000 1.040 374 V HN 0.424 nan 8.190 nan 0.000 0.434 375 M N 2.579 122.106 119.600 -0.123 0.000 2.251 375 M HA 0.310 4.790 4.480 -0.000 0.000 0.343 375 M C -0.895 175.286 176.300 -0.198 0.000 1.245 375 M CA 0.340 55.491 55.300 -0.247 0.000 1.061 375 M CB 0.890 33.309 32.600 -0.302 0.000 1.723 375 M HN 0.706 nan 8.290 nan 0.000 0.449 376 V N 4.852 124.576 119.914 -0.317 0.000 2.334 376 V HA 0.157 4.277 4.120 -0.000 0.000 0.281 376 V C 0.458 176.432 176.094 -0.200 0.000 1.016 376 V CA -0.641 61.398 62.300 -0.436 0.000 0.832 376 V CB 1.282 32.761 31.823 -0.573 0.000 0.999 376 V HN 0.948 nan 8.190 nan 0.000 0.439 377 T N 2.716 117.267 114.554 -0.005 0.000 2.946 377 T HA -0.065 4.285 4.350 -0.000 0.000 0.312 377 T C 1.253 175.991 174.700 0.062 0.000 1.066 377 T CA 0.635 62.778 62.100 0.072 0.000 1.138 377 T CB 0.460 69.404 68.868 0.126 0.000 1.014 377 T HN 0.960 nan 8.240 nan 0.000 0.544 378 E N 2.797 123.065 120.200 0.114 0.000 2.338 378 E HA -0.054 4.296 4.350 -0.000 0.000 0.197 378 E C 2.031 178.634 176.600 0.004 0.000 1.007 378 E CA 0.929 57.350 56.400 0.034 0.000 0.849 378 E CB -0.339 29.350 29.700 -0.018 0.000 0.774 378 E HN 0.782 nan 8.360 nan 0.000 0.506 379 A N 0.137 122.968 122.820 0.019 0.000 2.067 379 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 379 A C 2.219 179.780 177.584 -0.038 0.000 1.158 379 A CA 0.923 52.959 52.037 -0.002 0.000 0.661 379 A CB -0.283 18.724 19.000 0.012 0.000 0.801 379 A HN 0.220 nan 8.150 nan 0.000 0.452 380 V N -0.056 119.825 119.914 -0.056 0.000 2.343 380 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 380 V C 2.623 178.651 176.094 -0.109 0.000 1.051 380 V CA 2.328 64.544 62.300 -0.141 0.000 1.036 380 V CB -0.763 30.948 31.823 -0.187 0.000 0.654 380 V HN 0.554 nan 8.190 nan 0.000 0.451 381 R N 0.058 120.520 120.500 -0.063 0.000 2.073 381 R HA -0.027 4.313 4.340 -0.000 0.000 0.229 381 R C 2.522 178.805 176.300 -0.029 0.000 1.120 381 R CA 1.261 57.333 56.100 -0.046 0.000 0.967 381 R CB -0.812 29.456 30.300 -0.053 0.000 0.862 381 R HN 0.576 nan 8.270 nan 0.000 0.436 382 G N 0.987 109.771 108.800 -0.026 0.000 2.442 382 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 382 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 382 G C 1.085 175.981 174.900 -0.007 0.000 1.141 382 G CA 0.786 45.879 45.100 -0.012 0.000 0.763 382 G HN 0.254 nan 8.290 nan 0.000 0.554 383 N N 0.136 118.822 118.700 -0.024 0.000 2.461 383 N HA 0.260 5.000 4.740 -0.000 0.000 0.188 383 N C 1.470 176.981 175.510 0.002 0.000 1.134 383 N CA 1.024 54.061 53.050 -0.020 0.000 0.878 383 N CB 0.447 38.904 38.487 -0.050 0.000 0.972 383 N HN 0.441 nan 8.380 nan 0.000 0.456 384 G N -1.931 106.879 108.800 0.017 0.000 2.672 384 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.197 384 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.197 384 G C 0.200 175.146 174.900 0.076 0.000 0.995 384 G CA -0.132 45.012 45.100 0.073 0.000 0.754 384 G HN 0.468 nan 8.290 nan 0.000 0.505 385 A N 0.724 123.565 122.820 0.035 0.000 2.406 385 A HA 0.706 5.026 4.320 -0.000 0.000 0.243 385 A C 0.725 178.281 177.584 -0.047 0.000 1.082 385 A CA 0.547 52.627 52.037 0.071 0.000 0.786 385 A CB -0.006 19.062 19.000 0.114 0.000 1.029 385 A HN 1.516 nan 8.150 nan 0.000 0.495 386 I N -1.707 118.802 120.570 -0.101 0.000 3.100 386 I HA 0.752 4.922 4.170 -0.000 0.000 0.312 386 I C -0.876 175.158 176.117 -0.139 0.000 1.063 386 I CA -1.113 60.040 61.300 -0.245 0.000 1.031 386 I CB 1.528 39.242 38.000 -0.477 0.000 1.243 386 I HN 0.455 nan 8.210 nan 0.000 0.483 387 L N 3.382 124.472 121.223 -0.220 0.000 2.329 387 L HA 0.712 5.052 4.340 -0.000 0.000 0.279 387 L C -0.449 176.378 176.870 -0.072 0.000 1.014 387 L CA -0.916 53.839 54.840 -0.143 0.000 0.814 387 L CB 1.911 43.786 42.059 -0.307 0.000 1.257 387 L HN 0.614 nan 8.230 nan 0.000 0.424 388 V N -0.476 119.549 119.914 0.185 0.000 2.962 388 V HA 0.670 4.790 4.120 -0.000 0.000 0.313 388 V C -0.660 175.672 176.094 0.397 0.000 1.099 388 V CA -0.863 61.596 62.300 0.265 0.000 0.971 388 V CB 1.883 33.777 31.823 0.118 0.000 1.028 388 V HN 0.841 nan 8.190 nan 0.000 0.430 389 N N 2.234 121.105 118.700 0.284 0.000 2.495 389 N HA 0.429 5.169 4.740 -0.000 0.000 0.294 389 N C 0.662 176.234 175.510 0.103 0.000 1.276 389 N CA -0.751 52.346 53.050 0.079 0.000 0.973 389 N CB 0.277 38.674 38.487 -0.150 0.000 1.143 389 N HN 0.633 nan 8.380 nan 0.000 0.589 390 R N -0.892 119.645 120.500 0.061 0.000 2.189 390 R HA -0.052 4.288 4.340 -0.000 0.000 0.223 390 R C 0.374 176.671 176.300 -0.005 0.000 1.092 390 R CA 1.115 57.242 56.100 0.044 0.000 0.989 390 R CB -0.225 30.100 30.300 0.042 0.000 0.876 390 R HN 0.635 nan 8.270 nan 0.000 0.457 391 E N -0.634 119.566 120.200 -0.000 0.000 2.502 391 E HA 0.068 4.418 4.350 -0.000 0.000 0.194 391 E C 0.840 177.443 176.600 0.004 0.000 1.062 391 E CA 0.534 56.933 56.400 -0.001 0.000 0.867 391 E CB 0.429 30.133 29.700 0.006 0.000 0.888 391 E HN 0.446 nan 8.360 nan 0.000 0.510 392 G N 0.822 109.627 108.800 0.007 0.000 2.147 392 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.244 392 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.244 392 G C -0.028 174.897 174.900 0.042 0.000 1.005 392 G CA 0.163 45.264 45.100 0.002 0.000 0.713 392 G HN 0.031 nan 8.290 nan 0.000 0.515 393 K N -0.208 120.246 120.400 0.090 0.000 2.221 393 K HA 0.556 4.875 4.320 -0.000 0.000 0.243 393 K C 0.758 177.467 176.600 0.181 0.000 0.968 393 K CA -0.964 55.401 56.287 0.130 0.000 0.846 393 K CB 1.423 34.013 32.500 0.150 0.000 1.141 393 K HN 0.284 nan 8.250 nan 0.000 0.434 394 R N 0.562 121.147 120.500 0.143 0.000 2.679 394 R HA 0.187 4.527 4.340 -0.000 0.000 0.269 394 R C 0.591 176.864 176.300 -0.045 0.000 1.076 394 R CA 0.223 56.314 56.100 -0.016 0.000 1.160 394 R CB 0.196 30.484 30.300 -0.020 0.000 1.054 394 R HN 0.718 nan 8.270 nan 0.000 0.507 395 F N -1.969 117.649 119.950 -0.553 0.000 3.021 395 F HA 0.415 4.942 4.527 -0.000 0.000 0.376 395 F C -0.622 174.578 175.800 -1.000 0.000 1.075 395 F CA -0.574 57.041 58.000 -0.641 0.000 1.073 395 F CB 0.569 39.439 39.000 -0.217 0.000 1.243 395 F HN 0.210 nan 8.300 nan 0.000 0.540 396 V N 1.551 120.551 119.914 -1.524 0.000 3.147 396 V HA 0.418 4.538 4.120 -0.000 0.000 0.299 396 V C -1.399 174.320 176.094 -0.625 0.000 1.302 396 V CA -0.945 60.827 62.300 -0.880 0.000 1.015 396 V CB 2.038 33.541 31.823 -0.533 0.000 1.086 396 V HN 0.280 nan 8.190 nan 0.000 0.437 397 N N 2.846 121.415 118.700 -0.218 0.000 2.416 397 N HA 0.131 4.871 4.740 -0.000 0.000 0.265 397 N C 0.589 176.015 175.510 -0.139 0.000 1.195 397 N CA 0.450 53.459 53.050 -0.068 0.000 0.943 397 N CB 1.318 39.826 38.487 0.036 0.000 1.115 397 N HN 0.676 nan 8.380 nan 0.000 0.481 398 E N 2.528 122.633 120.200 -0.158 0.000 2.472 398 E HA -0.049 4.301 4.350 -0.000 0.000 0.200 398 E C 0.749 177.291 176.600 -0.096 0.000 1.046 398 E CA 0.799 57.102 56.400 -0.162 0.000 0.871 398 E CB -0.203 29.394 29.700 -0.171 0.000 0.806 398 E HN 0.836 nan 8.360 nan 0.000 0.533 399 I N -3.041 117.495 120.570 -0.057 0.000 3.762 399 I HA 0.296 4.466 4.170 -0.000 0.000 0.333 399 I C 0.593 176.689 176.117 -0.035 0.000 1.566 399 I CA -0.442 60.834 61.300 -0.040 0.000 1.129 399 I CB 0.504 38.494 38.000 -0.017 0.000 1.218 399 I HN -0.217 nan 8.210 nan 0.000 0.456 400 T N 1.784 116.312 114.554 -0.043 0.000 2.729 400 T HA 0.268 4.618 4.350 -0.000 0.000 0.298 400 T C 0.828 175.501 174.700 -0.044 0.000 1.013 400 T CA 0.370 62.451 62.100 -0.032 0.000 0.957 400 T CB 0.794 69.647 68.868 -0.025 0.000 1.130 400 T HN 0.572 nan 8.240 nan 0.000 0.526 401 T N 0.350 114.882 114.554 -0.037 0.000 2.860 401 T HA 0.294 4.644 4.350 -0.000 0.000 0.299 401 T C 1.349 176.013 174.700 -0.059 0.000 1.045 401 T CA -0.534 61.539 62.100 -0.046 0.000 1.071 401 T CB 0.471 69.319 68.868 -0.034 0.000 0.985 401 T HN 0.617 nan 8.240 nan 0.000 0.537 402 R N 0.856 121.309 120.500 -0.078 0.000 2.092 402 R HA -0.080 4.260 4.340 -0.000 0.000 0.231 402 R C 2.131 178.401 176.300 -0.050 0.000 1.119 402 R CA 1.642 57.684 56.100 -0.097 0.000 0.970 402 R CB -0.422 29.795 30.300 -0.138 0.000 0.864 402 R HN 0.856 nan 8.270 nan 0.000 0.440 403 D N 1.100 121.482 120.400 -0.029 0.000 2.104 403 D HA -0.208 4.432 4.640 -0.000 0.000 0.194 403 D C 1.342 177.643 176.300 0.002 0.000 0.994 403 D CA 1.462 55.458 54.000 -0.006 0.000 0.830 403 D CB -0.366 40.434 40.800 -0.000 0.000 0.959 403 D HN 0.177 nan 8.370 nan 0.000 0.452 404 K N 0.338 120.737 120.400 -0.003 0.000 2.103 404 K HA 0.156 4.476 4.320 -0.000 0.000 0.204 404 K C 2.315 178.921 176.600 0.011 0.000 1.052 404 K CA 1.005 57.297 56.287 0.009 0.000 0.945 404 K CB -0.113 32.391 32.500 0.006 0.000 0.722 404 K HN 0.198 nan 8.250 nan 0.000 0.443 405 A N 1.115 123.928 122.820 -0.012 0.000 1.929 405 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 405 A C 2.195 179.794 177.584 0.026 0.000 1.176 405 A CA 1.494 53.524 52.037 -0.011 0.000 0.628 405 A CB -0.376 18.589 19.000 -0.058 0.000 0.816 405 A HN 0.126 nan 8.150 nan 0.000 0.444 406 S N -0.017 115.694 115.700 0.019 0.000 2.355 406 S HA -0.033 4.437 4.470 -0.000 0.000 0.222 406 S C 2.341 176.981 174.600 0.067 0.000 1.031 406 S CA 1.148 59.379 58.200 0.050 0.000 0.993 406 S CB -0.464 62.773 63.200 0.062 0.000 0.859 406 S HN 0.784 nan 8.310 nan 0.000 0.453 407 A N 1.753 124.607 122.820 0.056 0.000 1.908 407 A HA 0.020 4.340 4.320 -0.000 0.000 0.218 407 A C 2.368 179.987 177.584 0.057 0.000 1.181 407 A CA 1.858 53.928 52.037 0.055 0.000 0.627 407 A CB -1.204 17.823 19.000 0.044 0.000 0.818 407 A HN 0.519 nan 8.150 nan 0.000 0.445 408 A N 0.038 122.910 122.820 0.086 0.000 1.883 408 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 408 A C 2.136 179.783 177.584 0.104 0.000 1.186 408 A CA 1.696 53.820 52.037 0.145 0.000 0.624 408 A CB -0.698 18.446 19.000 0.241 0.000 0.822 408 A HN 0.520 nan 8.150 nan 0.000 0.444 409 I N -0.401 120.254 120.570 0.142 0.000 2.226 409 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 409 I C 2.225 178.283 176.117 -0.098 0.000 1.100 409 I CA 1.113 62.417 61.300 0.007 0.000 1.374 409 I CB -0.343 37.698 38.000 0.068 0.000 1.057 409 I HN 0.274 nan 8.210 nan 0.000 0.413 410 L N 0.492 121.695 121.223 -0.034 0.000 2.265 410 L HA -0.142 4.198 4.340 -0.000 0.000 0.215 410 L C 2.560 179.391 176.870 -0.064 0.000 1.117 410 L CA 0.868 55.683 54.840 -0.040 0.000 0.782 410 L CB -0.537 41.541 42.059 0.031 0.000 0.914 410 L HN 0.239 nan 8.230 nan 0.000 0.441 411 A N -1.524 121.250 122.820 -0.076 0.000 2.169 411 A HA 0.019 4.339 4.320 -0.000 0.000 0.212 411 A C 1.063 178.561 177.584 -0.144 0.000 1.153 411 A CA 0.254 52.242 52.037 -0.081 0.000 0.756 411 A CB -0.037 18.936 19.000 -0.045 0.000 0.813 411 A HN 0.239 nan 8.150 nan 0.000 0.471 412 Q N 0.257 119.912 119.800 -0.242 0.000 2.312 412 Q HA 0.249 4.589 4.340 -0.000 0.000 0.236 412 Q C -0.286 175.604 176.000 -0.185 0.000 0.965 412 Q CA -0.066 55.558 55.803 -0.298 0.000 0.894 412 Q CB -0.056 28.358 28.738 -0.540 0.000 1.225 412 Q HN 0.239 nan 8.270 nan 0.000 0.478 413 T N 1.277 115.742 114.554 -0.149 0.000 2.822 413 T HA 0.212 4.562 4.350 -0.000 0.000 0.288 413 T C 1.134 175.782 174.700 -0.088 0.000 0.991 413 T CA 1.229 63.273 62.100 -0.093 0.000 1.176 413 T CB -0.254 68.575 68.868 -0.066 0.000 0.951 413 T HN 0.801 nan 8.240 nan 0.000 0.526 414 G N 3.569 112.323 108.800 -0.077 0.000 2.179 414 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.260 414 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.260 414 G C 0.441 175.278 174.900 -0.104 0.000 0.977 414 G CA 0.199 45.253 45.100 -0.077 0.000 0.641 414 G HN 0.833 nan 8.290 nan 0.000 0.533 415 K N -1.187 119.142 120.400 -0.119 0.000 3.129 415 K HA -0.188 4.132 4.320 -0.000 0.000 0.273 415 K C 0.485 176.991 176.600 -0.156 0.000 1.123 415 K CA 1.156 57.363 56.287 -0.132 0.000 0.800 415 K CB -2.023 30.401 32.500 -0.126 0.000 1.238 415 K HN 1.839 nan 8.250 nan 0.000 0.492 416 S N -1.733 113.866 115.700 -0.170 0.000 2.638 416 S HA 0.905 5.375 4.470 -0.000 0.000 0.274 416 S C -0.837 173.636 174.600 -0.212 0.000 1.157 416 S CA -0.434 57.646 58.200 -0.199 0.000 0.826 416 S CB 2.792 65.852 63.200 -0.234 0.000 1.139 416 S HN 0.495 nan 8.310 nan 0.000 0.474 417 A N 0.248 122.931 122.820 -0.228 0.000 2.524 417 A HA 0.862 5.181 4.320 -0.000 0.000 0.289 417 A C -2.256 175.165 177.584 -0.272 0.000 1.248 417 A CA -0.829 51.145 52.037 -0.105 0.000 0.712 417 A CB 0.726 19.816 19.000 0.150 0.000 1.312 417 A HN 0.871 nan 8.150 nan 0.000 0.441 418 Y N -0.358 119.981 120.300 0.065 0.000 2.391 418 Y HA 0.546 5.096 4.550 -0.000 0.000 0.341 418 Y C -0.122 175.805 175.900 0.045 0.000 0.965 418 Y CA -0.379 57.742 58.100 0.035 0.000 1.067 418 Y CB 1.827 40.294 38.460 0.011 0.000 1.199 418 Y HN 0.558 nan 8.280 nan 0.000 0.450 419 L N 4.938 126.260 121.223 0.165 0.000 2.380 419 L HA 0.312 4.652 4.340 -0.000 0.000 0.273 419 L C -0.614 176.375 176.870 0.198 0.000 1.138 419 L CA -0.139 54.804 54.840 0.171 0.000 0.832 419 L CB 0.366 42.547 42.059 0.202 0.000 1.124 419 L HN 0.463 nan 8.230 nan 0.000 0.454 420 I N 4.122 124.795 120.570 0.171 0.000 2.498 420 I HA 0.513 4.683 4.170 -0.000 0.000 0.290 420 I C -0.361 175.888 176.117 0.220 0.000 1.032 420 I CA -0.378 60.974 61.300 0.087 0.000 1.073 420 I CB 1.497 39.517 38.000 0.034 0.000 1.251 420 I HN 0.479 nan 8.210 nan 0.000 0.426 421 F N 3.616 123.677 119.950 0.185 0.000 2.831 421 F HA 0.719 5.246 4.527 -0.000 0.000 0.318 421 F C -1.056 174.920 175.800 0.293 0.000 1.174 421 F CA -0.996 57.117 58.000 0.189 0.000 0.918 421 F CB 1.059 40.129 39.000 0.117 0.000 1.364 421 F HN 0.428 nan 8.300 nan 0.000 0.475 422 D N -1.004 119.673 120.400 0.462 0.000 2.712 422 D HA 0.247 4.887 4.640 -0.000 0.000 0.252 422 D C -0.217 176.303 176.300 0.366 0.000 1.123 422 D CA -0.299 53.854 54.000 0.256 0.000 1.109 422 D CB 0.586 41.425 40.800 0.065 0.000 1.313 422 D HN 0.515 nan 8.370 nan 0.000 0.629 423 D N -0.665 119.859 120.400 0.206 0.000 2.224 423 D HA -0.106 4.534 4.640 -0.000 0.000 0.205 423 D C 2.012 178.381 176.300 0.115 0.000 0.965 423 D CA 1.323 55.441 54.000 0.197 0.000 0.852 423 D CB 0.049 40.925 40.800 0.126 0.000 0.947 423 D HN 0.455 nan 8.370 nan 0.000 0.494 424 S N -0.008 115.747 115.700 0.092 0.000 2.368 424 S HA -0.116 4.354 4.470 -0.000 0.000 0.225 424 S C 2.236 176.873 174.600 0.061 0.000 1.030 424 S CA 0.865 59.105 58.200 0.066 0.000 0.999 424 S CB -0.666 62.571 63.200 0.061 0.000 0.844 424 S HN 0.057 nan 8.310 nan 0.000 0.459 425 V N 2.460 122.430 119.914 0.094 0.000 2.358 425 V HA -0.103 4.017 4.120 -0.000 0.000 0.246 425 V C 2.945 179.007 176.094 -0.053 0.000 1.047 425 V CA 2.055 64.373 62.300 0.030 0.000 1.035 425 V CB -0.900 30.962 31.823 0.066 0.000 0.658 425 V HN 0.526 nan 8.190 nan 0.000 0.452 426 R N 0.519 121.021 120.500 0.003 0.000 2.083 426 R HA -0.212 4.128 4.340 -0.000 0.000 0.237 426 R C 2.312 178.577 176.300 -0.058 0.000 1.137 426 R CA 1.904 57.958 56.100 -0.077 0.000 0.951 426 R CB -0.172 30.092 30.300 -0.059 0.000 0.851 426 R HN 0.440 nan 8.270 nan 0.000 0.434 427 K N 0.079 120.472 120.400 -0.011 0.000 2.283 427 K HA -0.052 4.268 4.320 -0.000 0.000 0.202 427 K C 1.967 178.552 176.600 -0.024 0.000 1.048 427 K CA 1.358 57.637 56.287 -0.013 0.000 0.948 427 K CB 0.099 32.603 32.500 0.007 0.000 0.742 427 K HN 0.274 nan 8.250 nan 0.000 0.458 428 S N 0.181 115.864 115.700 -0.029 0.000 2.489 428 S HA -0.020 4.450 4.470 -0.000 0.000 0.228 428 S C 0.558 175.129 174.600 -0.048 0.000 0.995 428 S CA 0.138 58.319 58.200 -0.031 0.000 0.934 428 S CB 0.093 63.279 63.200 -0.023 0.000 0.771 428 S HN 0.142 nan 8.310 nan 0.000 0.522 429 L N 2.175 123.356 121.223 -0.071 0.000 2.485 429 L HA 0.447 4.787 4.340 -0.000 0.000 0.260 429 L C 1.032 177.849 176.870 -0.089 0.000 0.998 429 L CA 0.095 54.888 54.840 -0.078 0.000 0.883 429 L CB 1.421 43.421 42.059 -0.098 0.000 1.196 429 L HN 0.211 nan 8.230 nan 0.000 0.443 430 S N 1.870 117.525 115.700 -0.075 0.000 2.442 430 S HA -0.201 4.269 4.470 -0.000 0.000 0.236 430 S C 1.829 176.361 174.600 -0.113 0.000 1.007 430 S CA 1.248 59.400 58.200 -0.080 0.000 0.965 430 S CB -0.220 62.942 63.200 -0.063 0.000 0.773 430 S HN 0.625 nan 8.310 nan 0.000 0.504 431 K N 1.809 122.133 120.400 -0.125 0.000 2.211 431 K HA 0.057 4.377 4.320 -0.000 0.000 0.204 431 K C 1.670 178.083 176.600 -0.311 0.000 1.047 431 K CA 1.459 57.622 56.287 -0.206 0.000 0.935 431 K CB -0.817 31.596 32.500 -0.146 0.000 0.728 431 K HN 0.587 nan 8.250 nan 0.000 0.452 432 I N 0.882 121.346 120.570 -0.177 0.000 2.361 432 I HA -0.257 3.913 4.170 -0.000 0.000 0.251 432 I C 1.232 177.279 176.117 -0.117 0.000 1.133 432 I CA 1.234 62.475 61.300 -0.098 0.000 1.413 432 I CB -0.314 37.585 38.000 -0.168 0.000 1.073 432 I HN 0.206 nan 8.210 nan 0.000 0.424 433 D N 0.972 121.293 120.400 -0.131 0.000 2.263 433 D HA -0.133 4.507 4.640 -0.000 0.000 0.208 433 D C 2.045 178.281 176.300 -0.107 0.000 0.971 433 D CA 0.815 54.764 54.000 -0.085 0.000 0.867 433 D CB -0.102 40.663 40.800 -0.057 0.000 0.929 433 D HN 0.287 nan 8.370 nan 0.000 0.492 434 K N 0.290 120.549 120.400 -0.234 0.000 2.103 434 K HA -0.094 4.226 4.320 -0.000 0.000 0.204 434 K C 2.025 178.489 176.600 -0.226 0.000 1.052 434 K CA 0.640 56.775 56.287 -0.254 0.000 0.945 434 K CB -0.572 31.710 32.500 -0.364 0.000 0.722 434 K HN 0.334 nan 8.250 nan 0.000 0.443 435 Y N 0.990 121.294 120.300 0.006 0.000 2.314 435 Y HA 0.014 4.564 4.550 -0.000 0.000 0.293 435 Y C 2.255 178.174 175.900 0.031 0.000 1.129 435 Y CA 0.288 58.401 58.100 0.023 0.000 1.201 435 Y CB -0.720 37.760 38.460 0.034 0.000 0.999 435 Y HN -0.094 nan 8.280 nan 0.000 0.541 436 I N -0.303 120.345 120.570 0.130 0.000 2.226 436 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 436 I C 2.634 178.760 176.117 0.015 0.000 1.100 436 I CA 1.528 62.884 61.300 0.092 0.000 1.374 436 I CB -0.799 37.248 38.000 0.078 0.000 1.057 436 I HN 0.279 nan 8.210 nan 0.000 0.413 437 G N 0.733 109.534 108.800 0.003 0.000 2.432 437 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.219 437 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.219 437 G C 1.592 176.464 174.900 -0.047 0.000 1.135 437 G CA 0.302 45.385 45.100 -0.029 0.000 0.767 437 G HN 0.248 nan 8.290 nan 0.000 0.550 438 L N 0.666 121.909 121.223 0.033 0.000 2.376 438 L HA 0.296 4.636 4.340 -0.000 0.000 0.219 438 L C 1.940 178.827 176.870 0.029 0.000 1.133 438 L CA 1.421 56.307 54.840 0.076 0.000 0.816 438 L CB -0.146 41.995 42.059 0.136 0.000 0.933 438 L HN 0.427 nan 8.230 nan 0.000 0.449 439 G N -1.153 107.643 108.800 -0.007 0.000 2.132 439 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.228 439 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.228 439 G C 0.616 175.533 174.900 0.028 0.000 1.000 439 G CA 0.441 45.530 45.100 -0.018 0.000 0.693 439 G HN 0.857 nan 8.290 nan 0.000 0.515 440 V N -3.673 116.283 119.914 0.070 0.000 3.214 440 V HA 0.815 4.935 4.120 -0.000 0.000 0.330 440 V C 0.793 176.948 176.094 0.102 0.000 1.403 440 V CA 0.700 63.042 62.300 0.069 0.000 1.143 440 V CB 0.616 32.472 31.823 0.055 0.000 1.098 440 V HN 1.751 nan 8.190 nan 0.000 0.463 441 A N 1.825 124.725 122.820 0.134 0.000 3.030 441 A HA 0.765 5.085 4.320 -0.000 0.000 0.335 441 A C -2.539 175.153 177.584 0.181 0.000 1.089 441 A CA -1.308 50.839 52.037 0.183 0.000 0.807 441 A CB 0.150 19.312 19.000 0.269 0.000 1.099 441 A HN 0.398 nan 8.150 nan 0.000 0.474 442 P HA 0.213 nan 4.420 nan 0.000 0.267 442 P C 0.053 177.350 177.300 -0.005 0.000 1.200 442 P CA 0.612 63.741 63.100 0.048 0.000 0.772 442 P CB 1.058 32.771 31.700 0.021 0.000 0.855 443 T N -0.156 114.351 114.554 -0.079 0.000 2.896 443 T HA 0.718 5.068 4.350 -0.000 0.000 0.297 443 T C -1.525 173.061 174.700 -0.190 0.000 1.108 443 T CA -0.408 61.531 62.100 -0.269 0.000 1.004 443 T CB 1.204 69.809 68.868 -0.440 0.000 1.159 443 T HN 0.569 nan 8.240 nan 0.000 0.499 444 A N 1.739 124.437 122.820 -0.204 0.000 2.599 444 A HA 0.624 4.944 4.320 -0.000 0.000 0.290 444 A C -0.302 177.251 177.584 -0.051 0.000 1.101 444 A CA -0.312 51.665 52.037 -0.099 0.000 0.674 444 A CB 1.160 20.120 19.000 -0.066 0.000 1.277 444 A HN 0.827 nan 8.150 nan 0.000 0.419 445 D N -0.145 120.249 120.400 -0.011 0.000 2.340 445 D HA 0.200 4.840 4.640 -0.000 0.000 0.220 445 D C 0.497 176.885 176.300 0.147 0.000 1.039 445 D CA 0.915 54.937 54.000 0.037 0.000 0.866 445 D CB 0.048 40.851 40.800 0.004 0.000 0.913 445 D HN 0.785 nan 8.370 nan 0.000 0.523 446 S N -1.303 114.461 115.700 0.105 0.000 2.556 446 S HA 0.412 4.882 4.470 -0.000 0.000 0.271 446 S C 0.455 174.971 174.600 -0.140 0.000 1.135 446 S CA -0.933 57.281 58.200 0.024 0.000 0.858 446 S CB 1.003 64.193 63.200 -0.016 0.000 1.114 446 S HN -0.008 nan 8.310 nan 0.000 0.468 447 L N 1.821 122.831 121.223 -0.356 0.000 2.217 447 L HA 0.034 4.374 4.340 -0.000 0.000 0.211 447 L C 2.367 179.114 176.870 -0.205 0.000 1.107 447 L CA 0.595 55.217 54.840 -0.364 0.000 0.783 447 L CB -0.466 41.305 42.059 -0.480 0.000 0.919 447 L HN 0.673 nan 8.230 nan 0.000 0.442 448 V N 0.094 119.917 119.914 -0.151 0.000 2.343 448 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 448 V C 2.469 178.507 176.094 -0.095 0.000 1.051 448 V CA 1.772 64.007 62.300 -0.107 0.000 1.036 448 V CB -0.386 31.390 31.823 -0.078 0.000 0.654 448 V HN 0.424 nan 8.190 nan 0.000 0.451 449 K N -0.475 119.875 120.400 -0.084 0.000 2.025 449 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 449 K C 2.087 178.636 176.600 -0.086 0.000 1.049 449 K CA 1.394 57.639 56.287 -0.070 0.000 0.933 449 K CB -0.373 32.096 32.500 -0.052 0.000 0.714 449 K HN 0.269 nan 8.250 nan 0.000 0.438 450 L N 0.848 122.009 121.223 -0.105 0.000 2.083 450 L HA -0.059 4.281 4.340 -0.000 0.000 0.209 450 L C 2.061 178.841 176.870 -0.150 0.000 1.083 450 L CA 1.842 56.609 54.840 -0.121 0.000 0.752 450 L CB -0.789 41.192 42.059 -0.131 0.000 0.899 450 L HN 0.193 nan 8.230 nan 0.000 0.433 451 G N -0.998 107.707 108.800 -0.158 0.000 2.408 451 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.217 451 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.217 451 G C 1.685 176.500 174.900 -0.141 0.000 1.150 451 G CA 0.822 45.817 45.100 -0.175 0.000 0.776 451 G HN 0.362 nan 8.290 nan 0.000 0.542 452 K N 0.025 120.361 120.400 -0.106 0.000 2.097 452 K HA 0.113 4.433 4.320 -0.000 0.000 0.205 452 K C 2.525 179.080 176.600 -0.075 0.000 1.050 452 K CA 1.010 57.248 56.287 -0.081 0.000 0.938 452 K CB -0.295 32.168 32.500 -0.063 0.000 0.718 452 K HN 0.304 nan 8.250 nan 0.000 0.442 453 M N 0.302 119.856 119.600 -0.078 0.000 2.117 453 M HA -0.129 4.351 4.480 -0.000 0.000 0.262 453 M C 1.271 177.532 176.300 -0.065 0.000 1.065 453 M CA 1.466 56.728 55.300 -0.062 0.000 1.114 453 M CB 0.041 32.605 32.600 -0.060 0.000 1.361 453 M HN 0.040 nan 8.290 nan 0.000 0.408 454 E N -0.752 119.382 120.200 -0.109 0.000 2.472 454 E HA 0.164 4.514 4.350 -0.000 0.000 0.196 454 E C 1.025 177.548 176.600 -0.129 0.000 1.033 454 E CA 0.623 56.950 56.400 -0.121 0.000 0.886 454 E CB 0.525 30.067 29.700 -0.264 0.000 0.944 454 E HN 0.573 nan 8.360 nan 0.000 0.492 455 G N 1.852 110.578 108.800 -0.125 0.000 2.165 455 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.226 455 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.226 455 G C 0.103 174.922 174.900 -0.135 0.000 1.035 455 G CA 0.077 45.122 45.100 -0.092 0.000 0.744 455 G HN 0.204 nan 8.290 nan 0.000 0.501 456 I N 0.488 120.934 120.570 -0.207 0.000 2.412 456 I HA 0.287 4.457 4.170 -0.000 0.000 0.296 456 I C 0.174 176.213 176.117 -0.131 0.000 0.987 456 I CA -1.052 60.125 61.300 -0.206 0.000 1.180 456 I CB 1.545 39.349 38.000 -0.326 0.000 1.340 456 I HN 0.085 nan 8.210 nan 0.000 0.455 457 D N 4.822 125.169 120.400 -0.089 0.000 2.426 457 D HA -0.009 4.631 4.640 -0.000 0.000 0.261 457 D C 1.162 177.415 176.300 -0.079 0.000 1.245 457 D CA 0.389 54.348 54.000 -0.067 0.000 0.917 457 D CB 1.467 42.241 40.800 -0.043 0.000 1.123 457 D HN 0.737 nan 8.370 nan 0.000 0.508 458 G N 4.472 113.224 108.800 -0.081 0.000 2.402 458 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.216 458 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.216 458 G C 1.383 176.235 174.900 -0.080 0.000 1.162 458 G CA 0.807 45.852 45.100 -0.092 0.000 0.777 458 G HN 0.578 nan 8.290 nan 0.000 0.539 459 K N 0.545 120.910 120.400 -0.059 0.000 2.025 459 K HA 0.075 4.395 4.320 -0.000 0.000 0.207 459 K C 2.788 179.363 176.600 -0.042 0.000 1.049 459 K CA 1.233 57.492 56.287 -0.048 0.000 0.933 459 K CB -0.326 32.154 32.500 -0.034 0.000 0.714 459 K HN 0.181 nan 8.250 nan 0.000 0.438 460 A N 1.453 124.251 122.820 -0.036 0.000 1.902 460 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 460 A C 2.052 179.619 177.584 -0.028 0.000 1.181 460 A CA 1.393 53.417 52.037 -0.021 0.000 0.623 460 A CB -0.671 18.322 19.000 -0.012 0.000 0.818 460 A HN 0.401 nan 8.150 nan 0.000 0.443 461 L N -0.038 121.152 121.223 -0.055 0.000 2.012 461 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 461 L C 2.465 179.283 176.870 -0.087 0.000 1.073 461 L CA 2.877 57.672 54.840 -0.075 0.000 0.748 461 L CB -1.228 40.759 42.059 -0.119 0.000 0.891 461 L HN 0.392 nan 8.230 nan 0.000 0.431 462 T N -0.539 113.955 114.554 -0.101 0.000 2.720 462 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 462 T C 1.704 176.372 174.700 -0.054 0.000 1.037 462 T CA 1.808 63.843 62.100 -0.109 0.000 1.144 462 T CB -0.250 68.558 68.868 -0.102 0.000 0.864 462 T HN 0.482 nan 8.240 nan 0.000 0.444 463 E N 0.380 120.563 120.200 -0.029 0.000 2.106 463 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 463 E C 2.439 179.053 176.600 0.023 0.000 0.984 463 E CA 1.148 57.547 56.400 -0.001 0.000 0.806 463 E CB -0.186 29.515 29.700 0.002 0.000 0.750 463 E HN 0.358 nan 8.360 nan 0.000 0.458 464 T N 0.679 115.247 114.554 0.023 0.000 2.746 464 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 464 T C 2.047 176.799 174.700 0.087 0.000 1.039 464 T CA 0.977 63.111 62.100 0.057 0.000 1.142 464 T CB -0.075 68.818 68.868 0.042 0.000 0.866 464 T HN -0.018 nan 8.240 nan 0.000 0.444 465 V N 1.479 121.424 119.914 0.051 0.000 2.453 465 V HA -0.077 4.043 4.120 -0.000 0.000 0.247 465 V C 2.812 178.984 176.094 0.130 0.000 1.048 465 V CA 1.432 63.791 62.300 0.100 0.000 1.049 465 V CB -1.100 30.739 31.823 0.027 0.000 0.672 465 V HN 0.495 nan 8.190 nan 0.000 0.457 466 A N 0.453 123.316 122.820 0.071 0.000 1.877 466 A HA -0.274 4.046 4.320 -0.000 0.000 0.216 466 A C 2.396 180.022 177.584 0.070 0.000 1.186 466 A CA 2.216 54.291 52.037 0.064 0.000 0.620 466 A CB -0.553 18.467 19.000 0.034 0.000 0.822 466 A HN 0.510 nan 8.150 nan 0.000 0.443 467 R N -2.099 118.449 120.500 0.079 0.000 2.073 467 R HA -0.192 4.148 4.340 -0.000 0.000 0.234 467 R C 2.093 178.450 176.300 0.096 0.000 1.134 467 R CA 1.899 58.044 56.100 0.074 0.000 0.952 467 R CB -0.593 29.753 30.300 0.078 0.000 0.850 467 R HN 0.563 nan 8.270 nan 0.000 0.433 468 Y N 1.814 122.139 120.300 0.041 0.000 2.165 468 Y HA -0.244 4.306 4.550 -0.000 0.000 0.286 468 Y C 1.727 177.654 175.900 0.045 0.000 1.155 468 Y CA 2.132 60.262 58.100 0.049 0.000 1.164 468 Y CB -0.305 38.190 38.460 0.057 0.000 0.978 468 Y HN 0.204 nan 8.280 nan 0.000 0.513 469 N N -0.582 118.130 118.700 0.021 0.000 2.223 469 N HA -0.177 4.563 4.740 -0.000 0.000 0.185 469 N C 2.136 177.593 175.510 -0.088 0.000 1.016 469 N CA 1.333 54.355 53.050 -0.045 0.000 0.863 469 N CB -0.640 37.888 38.487 0.068 0.000 0.983 469 N HN 0.374 nan 8.380 nan 0.000 0.429 470 S N 0.435 116.103 115.700 -0.052 0.000 2.383 470 S HA 0.065 4.534 4.470 -0.000 0.000 0.227 470 S C 1.917 176.463 174.600 -0.090 0.000 1.026 470 S CA 0.537 58.707 58.200 -0.050 0.000 0.981 470 S CB -0.130 63.058 63.200 -0.020 0.000 0.818 470 S HN 0.212 nan 8.310 nan 0.000 0.472 471 L N 0.891 122.031 121.223 -0.139 0.000 2.056 471 L HA -0.043 4.297 4.340 -0.000 0.000 0.207 471 L C 2.469 179.212 176.870 -0.211 0.000 1.078 471 L CA 0.863 55.607 54.840 -0.160 0.000 0.749 471 L CB -0.627 41.337 42.059 -0.157 0.000 0.901 471 L HN 0.211 nan 8.230 nan 0.000 0.433 472 V N -0.927 118.786 119.914 -0.335 0.000 2.343 472 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 472 V C 2.716 178.734 176.094 -0.127 0.000 1.051 472 V CA 2.079 64.223 62.300 -0.260 0.000 1.036 472 V CB -0.395 31.259 31.823 -0.282 0.000 0.654 472 V HN 0.467 nan 8.190 nan 0.000 0.451 473 S N 0.591 116.231 115.700 -0.101 0.000 2.368 473 S HA -0.172 4.298 4.470 -0.000 0.000 0.225 473 S C 2.156 176.728 174.600 -0.048 0.000 1.030 473 S CA 1.943 60.110 58.200 -0.056 0.000 0.999 473 S CB -0.321 62.856 63.200 -0.039 0.000 0.844 473 S HN 0.809 nan 8.310 nan 0.000 0.459 474 S N -0.447 115.220 115.700 -0.055 0.000 2.527 474 S HA 0.328 4.798 4.470 -0.000 0.000 0.222 474 S C 1.579 176.156 174.600 -0.040 0.000 0.985 474 S CA 0.891 59.066 58.200 -0.041 0.000 0.921 474 S CB -0.319 62.858 63.200 -0.038 0.000 0.772 474 S HN 1.278 nan 8.310 nan 0.000 0.529 475 G N 1.537 110.306 108.800 -0.051 0.000 2.141 475 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.242 475 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.242 475 G C -0.149 174.729 174.900 -0.036 0.000 0.982 475 G CA 0.311 45.387 45.100 -0.041 0.000 0.662 475 G HN 0.936 nan 8.290 nan 0.000 0.527 476 K N 0.191 120.565 120.400 -0.043 0.000 2.565 476 K HA 0.490 4.810 4.320 -0.000 0.000 0.251 476 K C -2.045 174.537 176.600 -0.031 0.000 0.956 476 K CA -0.847 55.423 56.287 -0.029 0.000 0.809 476 K CB 1.857 34.344 32.500 -0.022 0.000 1.267 476 K HN -0.007 nan 8.250 nan 0.000 0.438 477 D N 3.522 123.917 120.400 -0.008 0.000 2.453 477 D HA 0.048 4.688 4.640 -0.000 0.000 0.223 477 D C 0.853 177.151 176.300 -0.003 0.000 1.183 477 D CA -0.125 53.885 54.000 0.017 0.000 0.933 477 D CB 1.006 41.859 40.800 0.089 0.000 1.038 477 D HN 0.604 nan 8.370 nan 0.000 0.513 478 T N 0.034 114.570 114.554 -0.030 0.000 3.085 478 T HA -0.071 4.279 4.350 -0.000 0.000 0.263 478 T C 1.012 175.640 174.700 -0.120 0.000 1.127 478 T CA 0.432 62.498 62.100 -0.058 0.000 1.103 478 T CB 0.204 69.041 68.868 -0.051 0.000 0.921 478 T HN 0.129 nan 8.240 nan 0.000 0.510 479 D N 0.858 121.163 120.400 -0.158 0.000 2.144 479 D HA 0.133 4.773 4.640 -0.000 0.000 0.207 479 D C 0.785 176.637 176.300 -0.747 0.000 0.970 479 D CA 0.881 54.629 54.000 -0.419 0.000 0.853 479 D CB -0.126 40.483 40.800 -0.318 0.000 1.007 479 D HN 0.509 nan 8.370 nan 0.000 0.469 480 F N -0.099 119.869 119.950 0.029 0.000 2.781 480 F HA 0.228 4.755 4.527 -0.000 0.000 0.322 480 F C 0.653 176.460 175.800 0.012 0.000 1.108 480 F CA -0.326 57.683 58.000 0.015 0.000 1.179 480 F CB 0.474 39.470 39.000 -0.006 0.000 1.072 480 F HN -0.210 nan 8.300 nan 0.000 0.545 481 E N 1.718 121.978 120.200 0.099 0.000 2.791 481 E HA -0.287 4.063 4.350 -0.000 0.000 0.271 481 E C 0.479 177.128 176.600 0.082 0.000 1.044 481 E CA 0.050 56.491 56.400 0.068 0.000 0.814 481 E CB -0.585 29.146 29.700 0.052 0.000 1.400 481 E HN 0.528 nan 8.360 nan 0.000 0.423 482 R N 1.184 121.752 120.500 0.114 0.000 2.484 482 R HA 0.064 4.404 4.340 -0.000 0.000 0.293 482 R C -1.369 174.970 176.300 0.065 0.000 1.023 482 R CA -0.205 55.951 56.100 0.093 0.000 1.037 482 R CB 0.618 30.998 30.300 0.134 0.000 0.951 482 R HN -0.026 nan 8.270 nan 0.000 0.418 483 P HA -0.019 nan 4.420 nan 0.000 0.245 483 P C -0.773 176.542 177.300 0.025 0.000 1.206 483 P CA 0.579 63.696 63.100 0.028 0.000 0.781 483 P CB 0.254 31.966 31.700 0.020 0.000 0.994 484 N N 0.753 119.474 118.700 0.034 0.000 2.410 484 N HA 0.255 4.995 4.740 -0.000 0.000 0.287 484 N C -1.400 174.141 175.510 0.051 0.000 1.044 484 N CA -0.419 52.650 53.050 0.032 0.000 0.881 484 N CB 1.459 39.961 38.487 0.025 0.000 1.405 484 N HN -0.122 nan 8.380 nan 0.000 0.490 485 L N 5.745 126.992 121.223 0.039 0.000 2.433 485 L HA 0.417 4.757 4.340 -0.000 0.000 0.256 485 L C -1.351 175.540 176.870 0.035 0.000 1.063 485 L CA -1.151 53.717 54.840 0.048 0.000 0.922 485 L CB 1.724 43.764 42.059 -0.031 0.000 1.238 485 L HN 0.441 nan 8.230 nan 0.000 0.466 486 P HA 0.075 nan 4.420 nan 0.000 0.226 486 P C 0.200 177.529 177.300 0.048 0.000 1.161 486 P CA 0.478 63.605 63.100 0.044 0.000 0.804 486 P CB 0.742 32.467 31.700 0.042 0.000 0.829 487 R N -0.716 119.832 120.500 0.079 0.000 2.626 487 R HA 0.662 5.002 4.340 -0.000 0.000 0.274 487 R C -0.990 175.383 176.300 0.122 0.000 1.031 487 R CA -0.725 55.426 56.100 0.085 0.000 0.898 487 R CB 2.354 32.709 30.300 0.092 0.000 1.222 487 R HN -0.063 nan 8.270 nan 0.000 0.455 488 A N 2.953 125.829 122.820 0.094 0.000 2.316 488 A HA 0.459 4.779 4.320 -0.000 0.000 0.284 488 A C -0.053 177.634 177.584 0.171 0.000 1.115 488 A CA -0.490 51.618 52.037 0.120 0.000 0.812 488 A CB 0.346 19.387 19.000 0.068 0.000 1.064 488 A HN 0.635 nan 8.150 nan 0.000 0.489 489 L N 2.747 124.111 121.223 0.235 0.000 2.449 489 L HA 0.285 4.625 4.340 -0.000 0.000 0.255 489 L C 0.658 177.679 176.870 0.251 0.000 1.167 489 L CA 0.047 55.039 54.840 0.252 0.000 1.090 489 L CB -0.775 41.468 42.059 0.307 0.000 1.385 489 L HN 1.001 nan 8.230 nan 0.000 0.411 490 N N 0.393 119.181 118.700 0.148 0.000 2.286 490 N HA 0.062 4.802 4.740 -0.000 0.000 0.245 490 N C -0.244 175.278 175.510 0.021 0.000 1.363 490 N CA -0.466 52.654 53.050 0.117 0.000 0.822 490 N CB 0.879 39.434 38.487 0.113 0.000 1.345 490 N HN 0.444 nan 8.380 nan 0.000 0.494 491 E N 1.216 121.398 120.200 -0.030 0.000 2.176 491 E HA 0.451 4.801 4.350 -0.000 0.000 0.267 491 E C 0.737 177.264 176.600 -0.122 0.000 0.893 491 E CA -0.008 56.366 56.400 -0.044 0.000 0.761 491 E CB 1.394 31.095 29.700 0.001 0.000 1.133 491 E HN 0.334 nan 8.360 nan 0.000 0.409 492 G N 4.522 113.249 108.800 -0.121 0.000 2.550 492 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.277 492 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.277 492 G C -0.112 174.600 174.900 -0.312 0.000 1.190 492 G CA 0.039 45.055 45.100 -0.140 0.000 0.971 492 G HN 0.652 nan 8.290 nan 0.000 0.559 493 N N -0.137 118.393 118.700 -0.283 0.000 2.434 493 N HA 0.617 5.357 4.740 -0.000 0.000 0.266 493 N C -0.647 174.464 175.510 -0.665 0.000 1.223 493 N CA -0.015 52.777 53.050 -0.429 0.000 0.972 493 N CB 0.482 38.765 38.487 -0.339 0.000 1.207 493 N HN 0.450 nan 8.380 nan 0.000 0.525 494 Y N -0.158 119.924 120.300 -0.364 0.000 2.446 494 Y HA 0.438 4.988 4.550 -0.000 0.000 0.338 494 Y C -0.530 174.964 175.900 -0.676 0.000 1.055 494 Y CA -0.540 57.352 58.100 -0.346 0.000 1.101 494 Y CB 1.041 39.379 38.460 -0.203 0.000 1.221 494 Y HN 0.352 nan 8.280 nan 0.000 0.460 495 Y N 0.358 120.486 120.300 -0.287 0.000 2.499 495 Y HA 0.776 5.326 4.550 -0.000 0.000 0.347 495 Y C -0.371 175.243 175.900 -0.476 0.000 0.987 495 Y CA -1.370 56.443 58.100 -0.479 0.000 1.044 495 Y CB 2.089 39.973 38.460 -0.960 0.000 1.245 495 Y HN 0.638 nan 8.280 nan 0.000 0.461 496 A N 3.088 125.846 122.820 -0.104 0.000 2.371 496 A HA 0.872 5.192 4.320 -0.000 0.000 0.311 496 A C -1.385 176.270 177.584 0.119 0.000 1.068 496 A CA -0.652 51.387 52.037 0.004 0.000 0.744 496 A CB 0.784 19.793 19.000 0.014 0.000 1.239 496 A HN 0.710 nan 8.150 nan 0.000 0.435 497 I N 1.603 122.280 120.570 0.179 0.000 2.439 497 I HA 0.273 4.443 4.170 -0.000 0.000 0.285 497 I C 0.110 176.253 176.117 0.044 0.000 1.021 497 I CA -0.302 61.072 61.300 0.123 0.000 1.091 497 I CB 1.928 39.978 38.000 0.083 0.000 1.242 497 I HN 0.815 nan 8.210 nan 0.000 0.439 498 E N 6.465 126.624 120.200 -0.069 0.000 2.324 498 E HA 0.384 4.734 4.350 -0.000 0.000 0.271 498 E C -1.017 175.405 176.600 -0.296 0.000 1.028 498 E CA -0.392 55.738 56.400 -0.451 0.000 0.890 498 E CB 1.062 30.492 29.700 -0.450 0.000 1.004 498 E HN 0.479 nan 8.360 nan 0.000 0.431 499 V N 1.015 120.749 119.914 -0.300 0.000 2.962 499 V HA 0.800 4.920 4.120 -0.000 0.000 0.313 499 V C -0.354 175.639 176.094 -0.169 0.000 1.099 499 V CA -0.686 61.503 62.300 -0.185 0.000 0.971 499 V CB 1.933 33.686 31.823 -0.117 0.000 1.028 499 V HN 0.639 nan 8.190 nan 0.000 0.430 500 T N 2.624 117.099 114.554 -0.132 0.000 2.853 500 T HA 0.675 5.025 4.350 -0.000 0.000 0.311 500 T C -3.114 171.540 174.700 -0.076 0.000 1.307 500 T CA -1.253 60.773 62.100 -0.124 0.000 1.019 500 T CB 2.443 71.203 68.868 -0.179 0.000 1.264 500 T HN 0.737 nan 8.240 nan 0.000 0.497 501 P HA 0.508 nan 4.420 nan 0.000 0.272 501 P C -0.793 176.567 177.300 0.099 0.000 1.223 501 P CA -0.019 63.126 63.100 0.074 0.000 0.784 501 P CB 0.654 32.464 31.700 0.183 0.000 0.923 502 G N 0.263 109.173 108.800 0.182 0.000 2.696 502 G HA2 0.473 4.433 3.960 -0.000 0.000 0.295 502 G HA3 0.473 4.433 3.960 -0.000 0.000 0.295 502 G C -1.193 173.840 174.900 0.222 0.000 1.398 502 G CA -0.620 44.603 45.100 0.204 0.000 0.920 502 G HN 0.310 nan 8.290 nan 0.000 0.492 503 V N 0.974 121.006 119.914 0.196 0.000 2.585 503 V HA 0.207 4.327 4.120 -0.000 0.000 0.296 503 V C 0.902 177.074 176.094 0.131 0.000 1.035 503 V CA 0.602 62.964 62.300 0.105 0.000 1.084 503 V CB 0.992 32.836 31.823 0.036 0.000 0.953 503 V HN 1.009 nan 8.190 nan 0.000 0.483 504 H N 2.801 121.865 119.070 -0.010 0.000 2.916 504 H HA 0.655 5.211 4.556 -0.000 0.000 0.229 504 H C 0.285 175.584 175.328 -0.048 0.000 0.917 504 H CA 0.806 56.852 56.048 -0.004 0.000 1.048 504 H CB 0.881 30.689 29.762 0.078 0.000 1.417 504 H HN 0.781 nan 8.280 nan 0.000 0.445 505 A N 0.066 122.805 122.820 -0.134 0.000 2.549 505 A HA 0.553 4.873 4.320 -0.000 0.000 0.297 505 A C -0.970 176.481 177.584 -0.222 0.000 1.061 505 A CA -0.193 51.704 52.037 -0.232 0.000 0.690 505 A CB 0.904 19.791 19.000 -0.189 0.000 1.287 505 A HN 0.367 nan 8.150 nan 0.000 0.402 506 T N 0.093 114.483 114.554 -0.273 0.000 2.874 506 T HA 0.462 4.812 4.350 -0.000 0.000 0.321 506 T C 0.530 175.178 174.700 -0.088 0.000 1.075 506 T CA -0.423 61.485 62.100 -0.319 0.000 0.966 506 T CB 0.435 68.805 68.868 -0.828 0.000 1.001 506 T HN 0.376 nan 8.240 nan 0.000 0.476 507 M N 2.461 122.064 119.600 0.006 0.000 2.557 507 M HA 0.232 4.712 4.480 -0.000 0.000 0.259 507 M C 1.519 177.893 176.300 0.123 0.000 1.086 507 M CA 0.483 55.835 55.300 0.087 0.000 1.096 507 M CB -0.211 32.451 32.600 0.103 0.000 1.424 507 M HN 0.832 nan 8.290 nan 0.000 0.488 508 G N -1.064 107.828 108.800 0.152 0.000 2.522 508 G HA2 0.650 4.610 3.960 -0.000 0.000 0.304 508 G HA3 0.650 4.610 3.960 -0.000 0.000 0.304 508 G C 0.017 175.006 174.900 0.149 0.000 1.210 508 G CA -0.107 45.088 45.100 0.157 0.000 0.960 508 G HN 0.471 nan 8.290 nan 0.000 0.497 509 G N -2.270 106.590 108.800 0.100 0.000 2.398 509 G HA2 0.391 4.351 3.960 -0.000 0.000 0.251 509 G HA3 0.391 4.351 3.960 -0.000 0.000 0.251 509 G C -0.950 173.963 174.900 0.021 0.000 1.277 509 G CA -0.072 45.073 45.100 0.075 0.000 0.927 509 G HN 1.149 nan 8.290 nan 0.000 0.477 510 V N 1.408 121.324 119.914 0.004 0.000 2.655 510 V HA 0.346 4.466 4.120 -0.000 0.000 0.300 510 V C 1.163 177.239 176.094 -0.029 0.000 1.044 510 V CA 0.258 62.548 62.300 -0.016 0.000 1.095 510 V CB 1.244 33.055 31.823 -0.019 0.000 0.952 510 V HN 0.705 nan 8.190 nan 0.000 0.485 511 M N 6.545 126.126 119.600 -0.031 0.000 2.251 511 M HA 0.424 4.904 4.480 -0.000 0.000 0.346 511 M C -0.437 175.836 176.300 -0.044 0.000 1.499 511 M CA 0.149 55.427 55.300 -0.036 0.000 1.128 511 M CB -0.021 32.562 32.600 -0.028 0.000 1.809 511 M HN 0.741 nan 8.290 nan 0.000 0.464 512 I N 1.466 122.005 120.570 -0.051 0.000 2.846 512 I HA 0.675 4.845 4.170 -0.000 0.000 0.307 512 I C -0.753 175.355 176.117 -0.015 0.000 1.053 512 I CA -1.133 60.144 61.300 -0.039 0.000 1.050 512 I CB 1.802 39.779 38.000 -0.038 0.000 1.239 512 I HN 0.540 nan 8.210 nan 0.000 0.439 513 D N 1.013 121.418 120.400 0.010 0.000 2.511 513 D HA 0.181 4.821 4.640 -0.000 0.000 0.276 513 D C 1.121 177.479 176.300 0.097 0.000 1.220 513 D CA -0.020 54.002 54.000 0.036 0.000 1.077 513 D CB 0.318 41.132 40.800 0.023 0.000 1.126 513 D HN 0.763 nan 8.370 nan 0.000 0.583 514 T N -3.586 111.026 114.554 0.097 0.000 3.113 514 T HA -0.019 4.331 4.350 -0.000 0.000 0.263 514 T C 1.039 175.805 174.700 0.109 0.000 1.143 514 T CA 0.591 62.764 62.100 0.122 0.000 1.090 514 T CB -0.323 68.586 68.868 0.069 0.000 0.922 514 T HN 0.377 nan 8.240 nan 0.000 0.521 515 K N 0.588 121.059 120.400 0.118 0.000 2.399 515 K HA 0.620 4.940 4.320 -0.000 0.000 0.204 515 K C 1.018 177.751 176.600 0.222 0.000 1.023 515 K CA 0.274 56.644 56.287 0.138 0.000 1.127 515 K CB 0.318 32.898 32.500 0.133 0.000 0.856 515 K HN 0.316 nan 8.250 nan 0.000 0.514 516 A N 1.299 124.258 122.820 0.232 0.000 2.899 516 A HA -0.228 4.092 4.320 -0.000 0.000 0.257 516 A C -0.344 177.351 177.584 0.186 0.000 1.335 516 A CA 0.997 53.193 52.037 0.266 0.000 0.924 516 A CB -1.921 17.282 19.000 0.339 0.000 1.105 516 A HN 0.484 nan 8.150 nan 0.000 0.765 517 E N -0.118 120.090 120.200 0.012 0.000 2.289 517 E HA 0.428 4.778 4.350 -0.000 0.000 0.278 517 E C 0.109 176.599 176.600 -0.184 0.000 1.032 517 E CA -0.480 55.752 56.400 -0.278 0.000 0.854 517 E CB 1.420 30.975 29.700 -0.243 0.000 1.046 517 E HN 0.302 nan 8.360 nan 0.000 0.409 518 V N 4.583 124.360 119.914 -0.227 0.000 2.686 518 V HA 0.165 4.285 4.120 -0.000 0.000 0.295 518 V C 0.279 176.300 176.094 -0.121 0.000 1.055 518 V CA 0.233 62.452 62.300 -0.134 0.000 1.050 518 V CB 0.694 32.444 31.823 -0.122 0.000 0.984 518 V HN 0.653 nan 8.190 nan 0.000 0.482 519 M N 4.068 123.620 119.600 -0.080 0.000 2.602 519 M HA 0.465 4.944 4.480 -0.000 0.000 0.312 519 M C -0.198 176.072 176.300 -0.050 0.000 1.181 519 M CA -0.786 54.476 55.300 -0.063 0.000 0.910 519 M CB 2.122 34.694 32.600 -0.046 0.000 1.723 519 M HN 0.820 nan 8.290 nan 0.000 0.459 520 N N 1.025 119.700 118.700 -0.043 0.000 2.418 520 N HA 0.410 5.150 4.740 -0.000 0.000 0.283 520 N C 0.533 176.026 175.510 -0.028 0.000 1.267 520 N CA -0.303 52.726 53.050 -0.035 0.000 0.975 520 N CB 0.109 38.576 38.487 -0.033 0.000 1.167 520 N HN 0.710 nan 8.380 nan 0.000 0.581 521 A N -0.861 121.944 122.820 -0.025 0.000 2.125 521 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 521 A C 1.369 178.943 177.584 -0.016 0.000 1.156 521 A CA 1.211 53.236 52.037 -0.020 0.000 0.671 521 A CB -0.537 18.451 19.000 -0.020 0.000 0.794 521 A HN 0.629 nan 8.150 nan 0.000 0.459 522 K N -0.555 119.835 120.400 -0.017 0.000 2.444 522 K HA 0.159 4.479 4.320 -0.000 0.000 0.193 522 K C 0.141 176.733 176.600 -0.013 0.000 1.024 522 K CA 0.245 56.524 56.287 -0.013 0.000 1.077 522 K CB 0.017 32.509 32.500 -0.013 0.000 0.833 522 K HN 0.504 nan 8.250 nan 0.000 0.517 523 K N 0.488 120.879 120.400 -0.016 0.000 3.251 523 K HA -0.218 4.102 4.320 -0.000 0.000 0.282 523 K C -0.925 175.664 176.600 -0.018 0.000 1.201 523 K CA 0.438 56.715 56.287 -0.016 0.000 0.827 523 K CB -1.748 30.746 32.500 -0.010 0.000 1.286 523 K HN 0.322 nan 8.250 nan 0.000 0.503 524 Q N 0.572 120.359 119.800 -0.023 0.000 2.241 524 Q HA 0.424 4.764 4.340 -0.000 0.000 0.254 524 Q C 0.098 176.074 176.000 -0.039 0.000 0.917 524 Q CA -0.835 54.953 55.803 -0.024 0.000 0.919 524 Q CB 2.142 30.868 28.738 -0.020 0.000 1.237 524 Q HN 0.003 nan 8.270 nan 0.000 0.434 525 V N 3.681 123.569 119.914 -0.044 0.000 2.655 525 V HA 0.048 4.168 4.120 -0.000 0.000 0.300 525 V C 0.213 176.257 176.094 -0.084 0.000 1.044 525 V CA 0.210 62.465 62.300 -0.076 0.000 1.095 525 V CB 0.418 32.195 31.823 -0.077 0.000 0.952 525 V HN 0.638 nan 8.190 nan 0.000 0.485 526 I N 7.282 127.779 120.570 -0.121 0.000 2.291 526 I HA 0.264 4.434 4.170 -0.000 0.000 0.292 526 I C -2.205 173.810 176.117 -0.170 0.000 1.064 526 I CA -1.785 59.447 61.300 -0.113 0.000 1.269 526 I CB 1.180 39.116 38.000 -0.107 0.000 1.418 526 I HN 0.452 nan 8.210 nan 0.000 0.485 527 P HA 0.084 nan 4.420 nan 0.000 0.267 527 P C 0.899 178.043 177.300 -0.260 0.000 1.209 527 P CA 0.572 63.589 63.100 -0.138 0.000 0.763 527 P CB 0.739 32.491 31.700 0.086 0.000 0.816 528 G N 1.974 110.343 108.800 -0.719 0.000 2.217 528 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.246 528 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.246 528 G C -0.342 174.398 174.900 -0.266 0.000 0.990 528 G CA -0.182 44.580 45.100 -0.562 0.000 0.627 528 G HN 0.577 nan 8.290 nan 0.000 0.522 529 L N 1.064 122.052 121.223 -0.390 0.000 2.296 529 L HA 0.860 5.200 4.340 -0.000 0.000 0.286 529 L C -0.657 175.941 176.870 -0.453 0.000 1.023 529 L CA -1.601 53.094 54.840 -0.242 0.000 0.812 529 L CB 0.834 42.800 42.059 -0.156 0.000 1.223 529 L HN 0.138 nan 8.230 nan 0.000 0.421 530 Y N 2.584 122.847 120.300 -0.061 0.000 2.570 530 Y HA 0.832 5.382 4.550 -0.000 0.000 0.345 530 Y C 0.538 176.430 175.900 -0.012 0.000 1.014 530 Y CA -0.624 57.456 58.100 -0.035 0.000 1.063 530 Y CB 2.511 40.957 38.460 -0.024 0.000 1.272 530 Y HN 0.650 nan 8.280 nan 0.000 0.477 531 G N 0.095 108.984 108.800 0.148 0.000 2.620 531 G HA2 0.757 4.717 3.960 -0.000 0.000 0.301 531 G HA3 0.757 4.717 3.960 -0.000 0.000 0.301 531 G C -1.952 173.006 174.900 0.097 0.000 1.347 531 G CA -0.813 44.339 45.100 0.086 0.000 0.971 531 G HN 0.816 nan 8.290 nan 0.000 0.488 532 A N 0.201 123.069 122.820 0.080 0.000 2.517 532 A HA 1.060 5.380 4.320 -0.000 0.000 0.297 532 A C 0.360 177.986 177.584 0.070 0.000 1.050 532 A CA 0.462 52.557 52.037 0.096 0.000 0.694 532 A CB 1.311 20.405 19.000 0.156 0.000 1.277 532 A HN 2.732 nan 8.150 nan 0.000 0.400 533 G N 0.788 109.617 108.800 0.048 0.000 2.512 533 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.210 533 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.210 533 G C 0.637 175.557 174.900 0.034 0.000 1.295 533 G CA 0.520 45.659 45.100 0.065 0.000 0.934 533 G HN 1.194 nan 8.290 nan 0.000 0.554 534 E N -0.784 119.444 120.200 0.046 0.000 2.333 534 E HA 0.003 4.353 4.350 -0.000 0.000 0.198 534 E C 2.472 179.097 176.600 0.042 0.000 1.007 534 E CA 1.338 57.759 56.400 0.035 0.000 0.845 534 E CB -0.079 29.624 29.700 0.004 0.000 0.766 534 E HN 0.647 nan 8.360 nan 0.000 0.507 535 V N 1.030 120.970 119.914 0.043 0.000 2.759 535 V HA -0.115 4.005 4.120 -0.000 0.000 0.256 535 V C 1.125 177.239 176.094 0.032 0.000 1.080 535 V CA 1.597 63.928 62.300 0.052 0.000 1.101 535 V CB -0.390 31.459 31.823 0.043 0.000 0.698 535 V HN 0.430 nan 8.190 nan 0.000 0.477 536 T N -1.551 113.000 114.554 -0.005 0.000 2.902 536 T HA 0.645 4.995 4.350 -0.000 0.000 0.280 536 T C 0.125 174.804 174.700 -0.034 0.000 0.992 536 T CA -0.001 62.072 62.100 -0.046 0.000 1.015 536 T CB 1.568 70.352 68.868 -0.140 0.000 1.044 536 T HN 0.432 nan 8.240 nan 0.000 0.520 537 G N -1.915 106.859 108.800 -0.043 0.000 2.498 537 G HA2 0.601 4.561 3.960 -0.000 0.000 0.312 537 G HA3 0.601 4.561 3.960 -0.000 0.000 0.312 537 G C 0.649 175.502 174.900 -0.078 0.000 1.230 537 G CA -0.474 44.612 45.100 -0.023 0.000 0.968 537 G HN 1.788 nan 8.290 nan 0.000 0.481 538 G N -1.264 107.492 108.800 -0.073 0.000 2.238 538 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.217 538 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.217 538 G C 1.179 175.975 174.900 -0.175 0.000 0.996 538 G CA 0.738 45.778 45.100 -0.100 0.000 0.632 538 G HN 1.180 nan 8.290 nan 0.000 0.503 539 V N 0.109 119.849 119.914 -0.290 0.000 2.407 539 V HA 0.065 4.185 4.120 -0.000 0.000 0.245 539 V C 1.939 177.691 176.094 -0.570 0.000 1.041 539 V CA 2.506 64.516 62.300 -0.483 0.000 1.040 539 V CB -0.423 30.954 31.823 -0.743 0.000 0.671 539 V HN 0.575 nan 8.190 nan 0.000 0.455 540 H N -0.685 118.333 119.070 -0.086 0.000 2.652 540 H HA 0.486 5.042 4.556 -0.000 0.000 0.274 540 H C 1.514 176.766 175.328 -0.127 0.000 1.021 540 H CA 0.391 56.387 56.048 -0.087 0.000 1.187 540 H CB 0.381 30.107 29.762 -0.061 0.000 1.505 540 H HN 0.472 nan 8.280 nan 0.000 0.530 541 G N 1.426 110.172 108.800 -0.090 0.000 2.614 541 G HA2 -0.435 3.524 3.960 -0.000 0.000 0.303 541 G HA3 -0.435 3.524 3.960 -0.000 0.000 0.303 541 G C 1.357 176.037 174.900 -0.367 0.000 1.270 541 G CA 0.612 45.580 45.100 -0.221 0.000 0.988 541 G HN 0.541 nan 8.290 nan 0.000 0.551 542 A N 0.061 122.567 122.820 -0.523 0.000 2.208 542 A HA 0.472 4.792 4.320 -0.000 0.000 0.209 542 A C 0.950 178.430 177.584 -0.174 0.000 1.161 542 A CA 1.877 53.556 52.037 -0.596 0.000 0.782 542 A CB -0.316 18.345 19.000 -0.565 0.000 0.816 542 A HN 1.792 nan 8.150 nan 0.000 0.477 543 N N -1.215 117.420 118.700 -0.109 0.000 2.600 543 N HA 0.234 4.974 4.740 -0.000 0.000 0.272 543 N C -1.003 174.491 175.510 -0.027 0.000 1.095 543 N CA -0.472 52.551 53.050 -0.046 0.000 0.993 543 N CB 0.954 39.414 38.487 -0.045 0.000 1.603 543 N HN 0.226 nan 8.380 nan 0.000 0.526 544 R N 3.594 124.074 120.500 -0.034 0.000 2.441 544 R HA 0.442 4.781 4.340 -0.000 0.000 0.284 544 R C -0.494 175.773 176.300 -0.056 0.000 1.070 544 R CA -0.409 55.648 56.100 -0.072 0.000 1.047 544 R CB 0.565 30.712 30.300 -0.254 0.000 1.016 544 R HN 0.553 nan 8.270 nan 0.000 0.477 545 L N 2.968 124.176 121.223 -0.024 0.000 2.371 545 L HA 0.299 4.639 4.340 -0.000 0.000 0.272 545 L C 1.017 177.877 176.870 -0.017 0.000 1.124 545 L CA -0.481 54.350 54.840 -0.015 0.000 0.816 545 L CB 1.251 43.319 42.059 0.014 0.000 1.129 545 L HN 0.838 nan 8.230 nan 0.000 0.448 546 G N 0.658 109.449 108.800 -0.015 0.000 2.353 546 G HA2 0.350 4.310 3.960 -0.000 0.000 0.239 546 G HA3 0.350 4.310 3.960 -0.000 0.000 0.239 546 G C 0.933 175.856 174.900 0.039 0.000 1.295 546 G CA 0.481 45.587 45.100 0.009 0.000 0.884 546 G HN 1.043 nan 8.290 nan 0.000 0.537 547 G N 2.235 111.072 108.800 0.062 0.000 2.241 547 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.244 547 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.244 547 G C 1.228 176.184 174.900 0.093 0.000 0.998 547 G CA 0.619 45.770 45.100 0.086 0.000 0.621 547 G HN 0.660 nan 8.290 nan 0.000 0.519 548 N N 0.802 119.544 118.700 0.070 0.000 2.446 548 N HA 0.336 5.076 4.740 -0.000 0.000 0.179 548 N C 2.298 177.885 175.510 0.129 0.000 1.054 548 N CA 1.458 54.580 53.050 0.120 0.000 0.905 548 N CB -0.220 38.362 38.487 0.158 0.000 0.973 548 N HN 0.719 nan 8.380 nan 0.000 0.448 549 A N 0.537 123.369 122.820 0.020 0.000 1.935 549 A HA 0.040 4.360 4.320 -0.000 0.000 0.214 549 A C 1.920 179.569 177.584 0.108 0.000 1.178 549 A CA 0.526 52.580 52.037 0.030 0.000 0.640 549 A CB -0.168 18.794 19.000 -0.063 0.000 0.825 549 A HN 0.075 nan 8.150 nan 0.000 0.447 550 I N -0.053 120.579 120.570 0.104 0.000 2.286 550 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 550 I C 2.656 178.860 176.117 0.145 0.000 1.115 550 I CA 1.691 63.064 61.300 0.122 0.000 1.392 550 I CB -1.342 36.726 38.000 0.114 0.000 1.065 550 I HN 0.362 nan 8.210 nan 0.000 0.418 551 S N 0.730 116.520 115.700 0.149 0.000 2.359 551 S HA -0.250 4.220 4.470 -0.000 0.000 0.224 551 S C 1.913 176.631 174.600 0.196 0.000 1.035 551 S CA 2.067 60.361 58.200 0.157 0.000 1.018 551 S CB -0.259 63.032 63.200 0.152 0.000 0.876 551 S HN 0.519 nan 8.310 nan 0.000 0.448 552 D N 1.566 122.116 120.400 0.251 0.000 2.104 552 D HA -0.140 4.500 4.640 -0.000 0.000 0.194 552 D C 1.995 178.493 176.300 0.329 0.000 0.994 552 D CA 1.851 56.059 54.000 0.346 0.000 0.830 552 D CB -0.623 40.387 40.800 0.351 0.000 0.959 552 D HN 0.680 nan 8.370 nan 0.000 0.452 553 I N -2.022 118.689 120.570 0.235 0.000 2.394 553 I HA -0.151 4.019 4.170 -0.000 0.000 0.251 553 I C 1.829 178.079 176.117 0.220 0.000 1.136 553 I CA 0.618 62.046 61.300 0.212 0.000 1.425 553 I CB -0.296 37.802 38.000 0.164 0.000 1.079 553 I HN -0.096 nan 8.210 nan 0.000 0.425 554 I N 1.860 122.558 120.570 0.214 0.000 2.233 554 I HA -0.151 4.019 4.170 -0.000 0.000 0.243 554 I C 2.668 178.879 176.117 0.157 0.000 1.093 554 I CA 1.470 62.913 61.300 0.238 0.000 1.380 554 I CB -1.796 36.357 38.000 0.256 0.000 1.067 554 I HN 0.257 nan 8.210 nan 0.000 0.413 555 T N 1.349 115.968 114.554 0.107 0.000 2.652 555 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 555 T C 1.837 176.453 174.700 -0.141 0.000 1.039 555 T CA 1.695 63.768 62.100 -0.046 0.000 1.153 555 T CB -0.398 68.405 68.868 -0.109 0.000 0.863 555 T HN 0.092 nan 8.240 nan 0.000 0.428 556 F N 1.077 121.034 119.950 0.010 0.000 2.259 556 F HA 0.159 4.686 4.527 -0.000 0.000 0.298 556 F C 2.579 178.390 175.800 0.018 0.000 1.088 556 F CA 0.680 58.681 58.000 0.001 0.000 1.358 556 F CB -0.810 38.194 39.000 0.008 0.000 1.040 556 F HN 0.216 nan 8.300 nan 0.000 0.505 557 G N -0.262 108.657 108.800 0.199 0.000 2.421 557 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.216 557 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.216 557 G C 1.791 176.727 174.900 0.062 0.000 1.171 557 G CA 0.671 45.857 45.100 0.144 0.000 0.775 557 G HN 0.217 nan 8.290 nan 0.000 0.543 558 R N -0.298 120.191 120.500 -0.018 0.000 2.083 558 R HA -0.053 4.287 4.340 -0.000 0.000 0.237 558 R C 2.504 178.695 176.300 -0.181 0.000 1.137 558 R CA 1.568 57.536 56.100 -0.220 0.000 0.951 558 R CB -0.425 29.508 30.300 -0.612 0.000 0.851 558 R HN 0.355 nan 8.270 nan 0.000 0.434 559 L N 0.756 121.898 121.223 -0.134 0.000 2.046 559 L HA -0.060 4.279 4.340 -0.000 0.000 0.208 559 L C 2.242 179.077 176.870 -0.059 0.000 1.077 559 L CA 2.203 56.986 54.840 -0.095 0.000 0.747 559 L CB -0.734 41.253 42.059 -0.121 0.000 0.896 559 L HN 0.236 nan 8.230 nan 0.000 0.432 560 A N -0.460 122.349 122.820 -0.018 0.000 1.933 560 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 560 A C 2.336 179.791 177.584 -0.215 0.000 1.175 560 A CA 1.484 53.479 52.037 -0.070 0.000 0.628 560 A CB -1.564 17.462 19.000 0.044 0.000 0.814 560 A HN 0.541 nan 8.150 nan 0.000 0.444 561 G N -0.526 108.205 108.800 -0.116 0.000 2.402 561 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.216 561 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.216 561 G C 1.435 176.264 174.900 -0.118 0.000 1.162 561 G CA 0.951 45.987 45.100 -0.105 0.000 0.777 561 G HN 0.648 nan 8.290 nan 0.000 0.539 562 E N 0.204 120.339 120.200 -0.108 0.000 2.072 562 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 562 E C 2.501 179.051 176.600 -0.084 0.000 0.985 562 E CA 0.832 57.182 56.400 -0.084 0.000 0.801 562 E CB -0.003 29.644 29.700 -0.089 0.000 0.750 562 E HN 0.330 nan 8.360 nan 0.000 0.452 563 E N 0.570 120.699 120.200 -0.120 0.000 2.072 563 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 563 E C 2.104 178.598 176.600 -0.177 0.000 0.985 563 E CA 0.992 57.339 56.400 -0.087 0.000 0.801 563 E CB -0.215 29.484 29.700 -0.003 0.000 0.750 563 E HN 0.217 nan 8.360 nan 0.000 0.452 564 A N 1.493 124.007 122.820 -0.511 0.000 1.933 564 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 564 A C 2.402 179.956 177.584 -0.049 0.000 1.175 564 A CA 1.930 53.708 52.037 -0.431 0.000 0.628 564 A CB -0.470 18.199 19.000 -0.552 0.000 0.814 564 A HN 0.262 nan 8.150 nan 0.000 0.444 565 A N -0.071 122.717 122.820 -0.052 0.000 1.898 565 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 565 A C 2.098 179.707 177.584 0.042 0.000 1.181 565 A CA 1.731 53.774 52.037 0.009 0.000 0.620 565 A CB -0.390 18.608 19.000 -0.004 0.000 0.819 565 A HN 0.543 nan 8.150 nan 0.000 0.442 566 K N -1.660 118.765 120.400 0.043 0.000 2.057 566 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 566 K C 1.955 178.616 176.600 0.103 0.000 1.049 566 K CA 1.625 57.948 56.287 0.060 0.000 0.931 566 K CB -0.394 32.140 32.500 0.056 0.000 0.714 566 K HN 0.623 nan 8.250 nan 0.000 0.440 567 Y N 1.583 121.909 120.300 0.043 0.000 2.165 567 Y HA -0.274 4.276 4.550 -0.000 0.000 0.286 567 Y C 0.838 176.777 175.900 0.065 0.000 1.155 567 Y CA 1.442 59.593 58.100 0.084 0.000 1.164 567 Y CB 0.267 38.831 38.460 0.173 0.000 0.978 567 Y HN 0.167 nan 8.280 nan 0.000 0.513 568 S N 0.000 115.787 115.700 0.145 0.000 2.498 568 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 568 S CA 0.000 58.240 58.200 0.067 0.000 1.107 568 S CB 0.000 63.182 63.200 -0.029 0.000 0.593 568 S HN 0.000 nan 8.310 nan 0.000 0.517