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 2v55_1_C DATA FIRST_RESID 6 DATA SEQUENCE SFETRFEKMD NLLRDPKSEV NSDCLLDGLD ALVYDLDFPA LRKNKNIDNF DATA SEQUENCE LSRYKDTINK IRDLRMKAED YEVVKVIGRG AFGEVQLVRH KSTRKVYAMK DATA SEQUENCE LLSKFEMIKR SDSAFFWEER DIMAFANSPW VVQLFYAFQD DRYLYMVMEY DATA SEQUENCE MPGGDLVNLM SNYDVPEKWA RFYTAEVVLA LDAIHSMGFI HRDVKPDNML DATA SEQUENCE LDKSGHLKLA DFGTCMKMNK EGMVRCDTAV GTPDYISPEV LKSQGGDGYY DATA SEQUENCE GRECDWWSVG VFLYEMLVGD TPFYADSLVG TYSKIMNHKN SLTFPDDNDI DATA SEQUENCE SKEAKNLICA FLTDREVRLG RNGVEEIKRH LFFKNDQWAW ETLRDTVAPV DATA SEQUENCE VPDLSSDIDT SNFDDLXXXK GEEETFPIPK AFVGNQLPFV GFTYYSNRR 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.696 174.600 0.160 0.000 1.055 6 S CA 0.000 58.252 58.200 0.086 0.000 1.107 6 S CB 0.000 63.242 63.200 0.070 0.000 0.593 7 F N 1.456 121.382 119.950 -0.040 0.000 2.557 7 F HA 0.406 4.931 4.527 -0.003 0.000 0.278 7 F C 2.179 177.924 175.800 -0.091 0.000 1.051 7 F CA 0.457 58.410 58.000 -0.079 0.000 1.357 7 F CB 0.187 39.113 39.000 -0.122 0.000 1.104 7 F HN 0.505 nan 8.300 nan 0.000 0.654 8 E N 0.537 120.593 120.200 -0.241 0.000 2.085 8 E HA -0.168 4.180 4.350 -0.003 0.000 0.194 8 E C 1.711 178.266 176.600 -0.076 0.000 0.994 8 E CA 2.199 58.428 56.400 -0.284 0.000 0.801 8 E CB -0.505 29.088 29.700 -0.179 0.000 0.743 8 E HN 0.308 nan 8.360 nan 0.000 0.453 9 T N 0.079 114.632 114.554 -0.002 0.000 3.227 9 T HA 0.061 4.409 4.350 -0.003 0.000 0.257 9 T C 1.363 176.113 174.700 0.083 0.000 1.162 9 T CA 0.354 62.478 62.100 0.040 0.000 1.051 9 T CB 0.048 68.939 68.868 0.039 0.000 0.953 9 T HN 0.048 nan 8.240 nan 0.000 0.535 10 R N 0.058 120.631 120.500 0.121 0.000 2.039 10 R HA 0.323 4.661 4.340 -0.003 0.000 0.218 10 R C 1.905 178.368 176.300 0.272 0.000 1.220 10 R CA 0.361 56.585 56.100 0.206 0.000 0.993 10 R CB -0.411 30.077 30.300 0.313 0.000 0.881 10 R HN 0.297 nan 8.270 nan 0.000 0.450 11 F N 1.804 121.769 119.950 0.024 0.000 2.082 11 F HA -0.359 4.166 4.527 -0.003 0.000 0.298 11 F C 2.337 178.131 175.800 -0.010 0.000 1.091 11 F CA 1.355 59.347 58.000 -0.013 0.000 1.230 11 F CB -0.009 38.917 39.000 -0.125 0.000 0.983 11 F HN 0.254 nan 8.300 nan 0.000 0.485 12 E N 0.201 120.497 120.200 0.160 0.000 2.001 12 E HA -0.272 4.076 4.350 -0.003 0.000 0.193 12 E C 1.992 178.634 176.600 0.069 0.000 0.994 12 E CA 1.158 57.606 56.400 0.081 0.000 0.815 12 E CB -0.332 29.399 29.700 0.051 0.000 0.770 12 E HN 0.193 nan 8.360 nan 0.000 0.453 13 K N 0.455 120.898 120.400 0.072 0.000 2.318 13 K HA -0.300 4.018 4.320 -0.003 0.000 0.204 13 K C 2.063 178.703 176.600 0.066 0.000 1.044 13 K CA 1.788 58.114 56.287 0.065 0.000 0.932 13 K CB -0.066 32.476 32.500 0.069 0.000 0.734 13 K HN 0.080 nan 8.250 nan 0.000 0.473 14 M N 0.119 119.764 119.600 0.076 0.000 2.276 14 M HA 0.009 4.487 4.480 -0.003 0.000 0.262 14 M C 1.206 177.528 176.300 0.036 0.000 1.098 14 M CA 1.697 57.035 55.300 0.063 0.000 1.167 14 M CB -0.171 32.476 32.600 0.079 0.000 1.337 14 M HN -0.057 nan 8.290 nan 0.000 0.446 15 D N 1.124 121.536 120.400 0.021 0.000 2.117 15 D HA -0.133 4.505 4.640 -0.003 0.000 0.197 15 D C 0.655 176.968 176.300 0.021 0.000 0.987 15 D CA 1.661 55.663 54.000 0.003 0.000 0.829 15 D CB -0.690 40.100 40.800 -0.016 0.000 0.961 15 D HN 0.700 nan 8.370 nan 0.000 0.460 16 N N 0.593 119.311 118.700 0.030 0.000 2.715 16 N HA -0.005 4.733 4.740 -0.003 0.000 0.254 16 N C 0.448 175.986 175.510 0.047 0.000 1.306 16 N CA 0.189 53.261 53.050 0.037 0.000 0.956 16 N CB 0.199 38.707 38.487 0.034 0.000 1.296 16 N HN 0.126 nan 8.380 nan 0.000 0.512 17 L N -1.689 119.563 121.223 0.049 0.000 3.689 17 L HA 0.407 4.745 4.340 -0.003 0.000 0.344 17 L C 0.338 177.245 176.870 0.061 0.000 1.221 17 L CA 0.423 55.297 54.840 0.058 0.000 1.171 17 L CB 0.084 42.175 42.059 0.054 0.000 1.540 17 L HN 0.242 nan 8.230 nan 0.000 0.631 18 L N -1.449 119.806 121.223 0.053 0.000 2.701 18 L HA 0.294 4.632 4.340 -0.003 0.000 0.238 18 L C 2.077 178.987 176.870 0.067 0.000 1.106 18 L CA 0.156 55.031 54.840 0.057 0.000 0.898 18 L CB 0.269 42.351 42.059 0.038 0.000 1.188 18 L HN 0.107 nan 8.230 nan 0.000 0.508 19 R N -0.306 120.232 120.500 0.062 0.000 2.123 19 R HA 0.013 4.352 4.340 -0.003 0.000 0.209 19 R C 0.273 176.626 176.300 0.089 0.000 1.078 19 R CA -0.038 56.102 56.100 0.067 0.000 1.028 19 R CB 0.230 30.558 30.300 0.046 0.000 0.939 19 R HN 0.030 nan 8.270 nan 0.000 0.463 20 D N 1.598 122.051 120.400 0.088 0.000 2.536 20 D HA -0.050 4.588 4.640 -0.003 0.000 0.260 20 D C -1.773 174.624 176.300 0.163 0.000 1.270 20 D CA -1.025 53.041 54.000 0.110 0.000 0.934 20 D CB 1.163 42.021 40.800 0.098 0.000 1.129 20 D HN 0.004 nan 8.370 nan 0.000 0.533 21 P HA -0.095 nan 4.420 nan 0.000 0.217 21 P C 0.888 178.426 177.300 0.398 0.000 1.151 21 P CA 0.911 64.219 63.100 0.347 0.000 0.828 21 P CB 0.169 32.138 31.700 0.448 0.000 0.788 22 K N -0.206 120.450 120.400 0.427 0.000 2.589 22 K HA -0.050 4.268 4.320 -0.003 0.000 0.195 22 K C 1.010 177.714 176.600 0.172 0.000 1.042 22 K CA 0.428 56.935 56.287 0.367 0.000 0.940 22 K CB -0.322 32.381 32.500 0.338 0.000 0.776 22 K HN 0.154 nan 8.250 nan 0.000 0.487 23 S N -0.035 115.762 115.700 0.162 0.000 2.654 23 S HA 0.113 4.582 4.470 -0.003 0.000 0.283 23 S C 0.715 175.384 174.600 0.115 0.000 1.180 23 S CA -0.779 57.492 58.200 0.117 0.000 1.021 23 S CB 1.308 64.573 63.200 0.110 0.000 1.018 23 S HN 0.142 nan 8.310 nan 0.000 0.532 24 E N 1.131 121.387 120.200 0.093 0.000 2.482 24 E HA 0.016 4.364 4.350 -0.003 0.000 0.196 24 E C 1.000 177.667 176.600 0.112 0.000 1.047 24 E CA 0.755 57.215 56.400 0.099 0.000 0.869 24 E CB 0.136 29.868 29.700 0.052 0.000 0.836 24 E HN 0.589 nan 8.360 nan 0.000 0.520 25 V N -1.223 118.753 119.914 0.103 0.000 3.415 25 V HA 0.097 4.215 4.120 -0.003 0.000 0.315 25 V C -0.234 175.920 176.094 0.099 0.000 1.516 25 V CA -0.706 61.653 62.300 0.097 0.000 1.122 25 V CB -0.946 30.923 31.823 0.076 0.000 0.988 25 V HN 0.117 nan 8.190 nan 0.000 0.474 26 N N 0.875 119.643 118.700 0.113 0.000 2.293 26 N HA 0.022 4.760 4.740 -0.003 0.000 0.253 26 N C 1.074 176.652 175.510 0.113 0.000 1.248 26 N CA 0.708 53.827 53.050 0.115 0.000 0.845 26 N CB 0.803 39.374 38.487 0.141 0.000 1.073 26 N HN 0.185 nan 8.380 nan 0.000 0.464 27 S N 1.791 117.551 115.700 0.101 0.000 2.425 27 S HA -0.325 4.143 4.470 -0.003 0.000 0.256 27 S C 1.058 175.735 174.600 0.128 0.000 1.101 27 S CA 1.947 60.208 58.200 0.103 0.000 1.188 27 S CB -0.611 62.645 63.200 0.093 0.000 1.085 27 S HN 0.774 nan 8.310 nan 0.000 0.439 28 D N 0.225 120.718 120.400 0.156 0.000 2.203 28 D HA -0.136 4.502 4.640 -0.003 0.000 0.199 28 D C 1.987 178.362 176.300 0.126 0.000 0.997 28 D CA 1.291 55.392 54.000 0.170 0.000 0.863 28 D CB -0.532 40.339 40.800 0.119 0.000 0.928 28 D HN 0.472 nan 8.370 nan 0.000 0.458 29 C N 0.516 119.892 119.300 0.126 0.000 2.486 29 C HA 0.036 4.494 4.460 -0.003 0.000 0.279 29 C C 2.941 178.017 174.990 0.144 0.000 1.302 29 C CA -0.198 58.906 59.018 0.143 0.000 1.720 29 C CB -0.875 26.959 27.740 0.156 0.000 2.030 29 C HN 0.356 nan 8.230 nan 0.000 0.490 30 L N 0.532 121.828 121.223 0.122 0.000 2.046 30 L HA -0.159 4.179 4.340 -0.003 0.000 0.208 30 L C 2.520 179.455 176.870 0.109 0.000 1.077 30 L CA 1.411 56.314 54.840 0.106 0.000 0.747 30 L CB -1.084 41.027 42.059 0.086 0.000 0.896 30 L HN 0.381 nan 8.230 nan 0.000 0.432 31 L N 0.245 121.539 121.223 0.117 0.000 1.957 31 L HA -0.343 3.995 4.340 -0.003 0.000 0.228 31 L C 2.357 179.311 176.870 0.140 0.000 1.086 31 L CA 1.914 56.829 54.840 0.125 0.000 0.796 31 L CB -0.745 41.404 42.059 0.149 0.000 0.900 31 L HN 0.264 nan 8.230 nan 0.000 0.439 32 D N -0.488 120.011 120.400 0.166 0.000 2.263 32 D HA -0.203 4.435 4.640 -0.003 0.000 0.193 32 D C 1.790 178.206 176.300 0.194 0.000 1.013 32 D CA 1.496 55.614 54.000 0.197 0.000 0.892 32 D CB -0.266 40.660 40.800 0.209 0.000 0.909 32 D HN 0.442 nan 8.370 nan 0.000 0.449 33 G N 0.517 109.416 108.800 0.165 0.000 2.808 33 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.211 33 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.211 33 G C 1.585 176.558 174.900 0.122 0.000 1.364 33 G CA 0.722 45.909 45.100 0.145 0.000 0.824 33 G HN 0.384 nan 8.290 nan 0.000 0.630 34 L N 0.234 121.507 121.223 0.083 0.000 2.026 34 L HA -0.298 4.040 4.340 -0.003 0.000 0.231 34 L C 2.592 179.495 176.870 0.055 0.000 1.095 34 L CA 2.845 57.714 54.840 0.048 0.000 0.810 34 L CB -0.609 41.458 42.059 0.013 0.000 0.909 34 L HN 0.382 nan 8.230 nan 0.000 0.444 35 D N -0.385 120.052 120.400 0.062 0.000 2.191 35 D HA -0.267 4.371 4.640 -0.003 0.000 0.190 35 D C 1.851 178.214 176.300 0.106 0.000 1.007 35 D CA 2.027 56.045 54.000 0.030 0.000 0.865 35 D CB -0.050 40.824 40.800 0.122 0.000 0.929 35 D HN 0.522 nan 8.370 nan 0.000 0.447 36 A N -0.594 122.363 122.820 0.227 0.000 2.167 36 A HA 0.070 4.388 4.320 -0.003 0.000 0.214 36 A C 2.238 179.966 177.584 0.239 0.000 1.151 36 A CA 0.885 53.105 52.037 0.304 0.000 0.735 36 A CB -0.472 18.672 19.000 0.241 0.000 0.802 36 A HN 0.442 nan 8.150 nan 0.000 0.467 37 L N -1.310 120.014 121.223 0.168 0.000 2.130 37 L HA 0.064 4.402 4.340 -0.003 0.000 0.200 37 L C 1.988 178.945 176.870 0.146 0.000 1.075 37 L CA 1.006 55.943 54.840 0.161 0.000 0.768 37 L CB -0.222 41.892 42.059 0.091 0.000 0.933 37 L HN 0.023 nan 8.230 nan 0.000 0.451 38 V N 0.077 120.033 119.914 0.070 0.000 3.026 38 V HA -0.267 3.851 4.120 -0.003 0.000 0.265 38 V C 2.142 178.209 176.094 -0.044 0.000 1.121 38 V CA 1.415 63.729 62.300 0.024 0.000 1.142 38 V CB -0.983 30.814 31.823 -0.045 0.000 0.730 38 V HN 0.496 nan 8.190 nan 0.000 0.503 39 Y N -0.493 119.807 120.300 -0.000 0.000 2.337 39 Y HA -0.041 4.507 4.550 -0.003 0.000 0.293 39 Y C 2.146 178.001 175.900 -0.075 0.000 1.123 39 Y CA 0.875 58.933 58.100 -0.070 0.000 1.201 39 Y CB 0.014 38.441 38.460 -0.055 0.000 1.011 39 Y HN 0.274 nan 8.280 nan 0.000 0.545 40 D N -0.614 119.919 120.400 0.222 0.000 2.395 40 D HA 0.196 4.835 4.640 -0.003 0.000 0.226 40 D C 0.757 177.339 176.300 0.469 0.000 1.146 40 D CA 0.401 54.588 54.000 0.311 0.000 0.830 40 D CB 0.225 41.195 40.800 0.284 0.000 0.958 40 D HN 0.341 nan 8.370 nan 0.000 0.501 41 L N -0.890 120.476 121.223 0.238 0.000 3.406 41 L HA 0.124 4.462 4.340 -0.003 0.000 0.309 41 L C 0.754 177.651 176.870 0.045 0.000 1.159 41 L CA -0.090 54.891 54.840 0.235 0.000 1.122 41 L CB 1.090 43.249 42.059 0.167 0.000 1.633 41 L HN -0.263 nan 8.230 nan 0.000 0.607 42 D N 1.466 121.729 120.400 -0.230 0.000 2.662 42 D HA 0.134 4.772 4.640 -0.003 0.000 0.228 42 D C -0.965 174.924 176.300 -0.685 0.000 1.093 42 D CA 0.475 54.265 54.000 -0.350 0.000 1.075 42 D CB -0.271 40.330 40.800 -0.332 0.000 1.122 42 D HN -0.104 nan 8.370 nan 0.000 0.475 43 F N 0.514 120.508 119.950 0.073 0.000 2.599 43 F HA 0.321 4.846 4.527 -0.003 0.000 0.311 43 F C -1.481 174.350 175.800 0.051 0.000 1.076 43 F CA -2.178 55.855 58.000 0.055 0.000 0.937 43 F CB 1.710 40.741 39.000 0.052 0.000 1.282 43 F HN -0.126 nan 8.300 nan 0.000 0.460 44 P HA -0.041 nan 4.420 nan 0.000 0.218 44 P C 1.365 178.746 177.300 0.136 0.000 1.152 44 P CA 1.730 64.917 63.100 0.146 0.000 0.826 44 P CB 0.076 31.845 31.700 0.116 0.000 0.790 45 A N 0.165 123.074 122.820 0.149 0.000 1.903 45 A HA -0.201 4.117 4.320 -0.003 0.000 0.219 45 A C 2.225 179.877 177.584 0.113 0.000 1.191 45 A CA 1.895 53.990 52.037 0.097 0.000 0.638 45 A CB -1.743 17.282 19.000 0.042 0.000 0.823 45 A HN 0.161 nan 8.150 nan 0.000 0.451 46 L N -1.942 119.387 121.223 0.177 0.000 2.270 46 L HA 0.025 4.363 4.340 -0.003 0.000 0.210 46 L C 2.579 179.523 176.870 0.124 0.000 1.104 46 L CA 0.501 55.441 54.840 0.167 0.000 0.804 46 L CB -0.262 41.950 42.059 0.255 0.000 0.937 46 L HN 0.284 nan 8.230 nan 0.000 0.450 47 R N 0.148 120.721 120.500 0.122 0.000 2.299 47 R HA -0.037 4.301 4.340 -0.003 0.000 0.197 47 R C 1.786 178.128 176.300 0.070 0.000 0.971 47 R CA 0.187 56.342 56.100 0.092 0.000 1.030 47 R CB 0.059 30.412 30.300 0.088 0.000 0.932 47 R HN 0.289 nan 8.270 nan 0.000 0.477 48 K N 0.749 121.189 120.400 0.067 0.000 2.362 48 K HA -0.142 4.176 4.320 -0.003 0.000 0.202 48 K C 0.617 177.243 176.600 0.043 0.000 1.045 48 K CA 0.722 57.039 56.287 0.050 0.000 0.936 48 K CB -0.167 32.360 32.500 0.045 0.000 0.747 48 K HN 0.023 nan 8.250 nan 0.000 0.467 49 N N 0.481 119.209 118.700 0.047 0.000 2.434 49 N HA 0.049 4.787 4.740 -0.003 0.000 0.272 49 N C 0.377 175.912 175.510 0.041 0.000 1.040 49 N CA 0.142 53.214 53.050 0.036 0.000 0.956 49 N CB 1.503 40.007 38.487 0.028 0.000 1.108 49 N HN -0.074 nan 8.380 nan 0.000 0.481 50 K N 2.570 122.992 120.400 0.035 0.000 2.439 50 K HA -0.041 4.277 4.320 -0.003 0.000 0.197 50 K C 1.347 177.979 176.600 0.053 0.000 1.041 50 K CA 0.918 57.231 56.287 0.043 0.000 0.970 50 K CB -0.739 31.782 32.500 0.035 0.000 0.773 50 K HN 0.637 nan 8.250 nan 0.000 0.479 51 N N 0.775 119.497 118.700 0.037 0.000 2.051 51 N HA -0.023 4.715 4.740 -0.003 0.000 0.192 51 N C 1.788 177.340 175.510 0.071 0.000 1.049 51 N CA 1.603 54.672 53.050 0.032 0.000 0.845 51 N CB -0.236 38.238 38.487 -0.023 0.000 1.031 51 N HN 0.473 nan 8.380 nan 0.000 0.425 52 I N 0.730 121.328 120.570 0.046 0.000 2.118 52 I HA -0.285 3.884 4.170 -0.003 0.000 0.241 52 I C 2.011 178.238 176.117 0.183 0.000 1.070 52 I CA 1.503 62.861 61.300 0.096 0.000 1.327 52 I CB -0.391 37.651 38.000 0.070 0.000 1.034 52 I HN 0.140 nan 8.210 nan 0.000 0.405 53 D N 1.127 121.600 120.400 0.122 0.000 2.078 53 D HA -0.197 4.441 4.640 -0.003 0.000 0.193 53 D C 1.422 177.786 176.300 0.107 0.000 0.990 53 D CA 1.518 55.580 54.000 0.103 0.000 0.827 53 D CB -0.102 40.740 40.800 0.070 0.000 0.975 53 D HN 0.262 nan 8.370 nan 0.000 0.451 54 N N -1.275 117.491 118.700 0.110 0.000 2.375 54 N HA 0.128 4.866 4.740 -0.003 0.000 0.220 54 N C -0.067 175.540 175.510 0.162 0.000 1.170 54 N CA -0.213 52.895 53.050 0.096 0.000 0.833 54 N CB 0.225 38.753 38.487 0.068 0.000 1.069 54 N HN 0.269 nan 8.380 nan 0.000 0.479 55 F N -0.527 119.449 119.950 0.044 0.000 2.537 55 F HA 0.321 4.847 4.527 -0.002 0.000 0.275 55 F C 1.205 177.070 175.800 0.108 0.000 0.947 55 F CA -0.053 57.994 58.000 0.078 0.000 1.238 55 F CB -0.023 39.004 39.000 0.045 0.000 1.071 55 F HN -0.127 nan 8.300 nan 0.000 0.749 56 L N 0.599 121.885 121.223 0.106 0.000 2.349 56 L HA -0.185 4.153 4.340 -0.003 0.000 0.220 56 L C 2.235 179.038 176.870 -0.112 0.000 1.130 56 L CA 1.160 55.960 54.840 -0.068 0.000 0.791 56 L CB -0.710 41.423 42.059 0.123 0.000 0.918 56 L HN 0.264 nan 8.230 nan 0.000 0.444 57 S N -0.553 115.107 115.700 -0.067 0.000 2.345 57 S HA -0.164 4.304 4.470 -0.003 0.000 0.219 57 S C 1.999 176.524 174.600 -0.125 0.000 1.031 57 S CA 0.878 59.038 58.200 -0.067 0.000 0.984 57 S CB -0.147 63.038 63.200 -0.025 0.000 0.874 57 S HN 0.315 nan 8.310 nan 0.000 0.451 58 R N -0.248 120.157 120.500 -0.158 0.000 2.140 58 R HA -0.165 4.173 4.340 -0.003 0.000 0.250 58 R C 1.068 177.141 176.300 -0.378 0.000 1.150 58 R CA 1.860 57.821 56.100 -0.232 0.000 0.966 58 R CB -0.231 29.970 30.300 -0.166 0.000 0.869 58 R HN 0.447 nan 8.270 nan 0.000 0.445 59 Y N -0.871 119.189 120.300 -0.399 0.000 2.531 59 Y HA 0.146 4.694 4.550 -0.003 0.000 0.249 59 Y C 1.512 177.282 175.900 -0.217 0.000 1.168 59 Y CA -0.171 57.737 58.100 -0.320 0.000 1.226 59 Y CB 0.440 38.642 38.460 -0.430 0.000 1.177 59 Y HN 0.001 nan 8.280 nan 0.000 0.527 60 K N 0.865 121.213 120.400 -0.088 0.000 1.987 60 K HA -0.209 4.109 4.320 -0.003 0.000 0.216 60 K C 0.971 177.532 176.600 -0.066 0.000 1.051 60 K CA 2.474 58.718 56.287 -0.070 0.000 0.942 60 K CB -0.219 32.240 32.500 -0.068 0.000 0.722 60 K HN -0.001 nan 8.250 nan 0.000 0.444 61 D N -0.690 119.660 120.400 -0.084 0.000 2.371 61 D HA -0.026 4.612 4.640 -0.003 0.000 0.234 61 D C 0.853 177.110 176.300 -0.072 0.000 1.049 61 D CA 1.230 55.185 54.000 -0.074 0.000 0.907 61 D CB 0.383 41.136 40.800 -0.079 0.000 0.891 61 D HN 0.640 nan 8.370 nan 0.000 0.531 62 T N -3.284 111.230 114.554 -0.067 0.000 3.010 62 T HA 0.052 4.400 4.350 -0.003 0.000 0.252 62 T C 1.671 176.372 174.700 0.002 0.000 0.963 62 T CA -0.264 61.813 62.100 -0.038 0.000 0.952 62 T CB -0.174 68.661 68.868 -0.055 0.000 1.182 62 T HN -0.074 nan 8.240 nan 0.000 0.495 63 I N 3.197 123.775 120.570 0.013 0.000 2.567 63 I HA 0.019 4.187 4.170 -0.003 0.000 0.257 63 I C 1.590 177.684 176.117 -0.038 0.000 1.184 63 I CA 0.615 61.912 61.300 -0.004 0.000 1.451 63 I CB -0.659 37.323 38.000 -0.031 0.000 1.089 63 I HN 0.215 nan 8.210 nan 0.000 0.441 64 N N 0.925 119.602 118.700 -0.037 0.000 2.182 64 N HA -0.096 4.642 4.740 -0.003 0.000 0.186 64 N C 1.971 177.467 175.510 -0.023 0.000 1.036 64 N CA 1.888 54.917 53.050 -0.035 0.000 0.850 64 N CB -0.711 37.756 38.487 -0.035 0.000 1.010 64 N HN 0.330 nan 8.380 nan 0.000 0.432 65 K N 1.628 122.013 120.400 -0.024 0.000 2.366 65 K HA -0.083 4.235 4.320 -0.003 0.000 0.202 65 K C 1.798 178.389 176.600 -0.015 0.000 1.045 65 K CA 0.969 57.242 56.287 -0.022 0.000 0.934 65 K CB -0.660 31.824 32.500 -0.027 0.000 0.746 65 K HN 0.161 nan 8.250 nan 0.000 0.470 66 I N 0.110 120.676 120.570 -0.007 0.000 2.512 66 I HA 0.014 4.182 4.170 -0.003 0.000 0.247 66 I C 2.138 178.263 176.117 0.013 0.000 1.094 66 I CA 0.633 61.936 61.300 0.005 0.000 1.427 66 I CB -0.361 37.653 38.000 0.022 0.000 1.149 66 I HN 0.316 nan 8.210 nan 0.000 0.438 67 R N 0.678 121.186 120.500 0.013 0.000 2.261 67 R HA -0.222 4.116 4.340 -0.003 0.000 0.236 67 R C 1.653 177.970 176.300 0.028 0.000 1.141 67 R CA 1.460 57.583 56.100 0.038 0.000 1.001 67 R CB -0.374 29.948 30.300 0.036 0.000 0.866 67 R HN 0.416 nan 8.270 nan 0.000 0.468 68 D N 0.625 121.027 120.400 0.004 0.000 2.178 68 D HA -0.110 4.528 4.640 -0.003 0.000 0.201 68 D C 1.638 177.920 176.300 -0.030 0.000 0.980 68 D CA 1.114 55.106 54.000 -0.012 0.000 0.842 68 D CB 0.207 40.996 40.800 -0.018 0.000 0.948 68 D HN 0.196 nan 8.370 nan 0.000 0.472 69 L N -0.751 120.454 121.223 -0.030 0.000 2.276 69 L HA 0.235 4.573 4.340 -0.003 0.000 0.194 69 L C 1.294 178.121 176.870 -0.071 0.000 1.099 69 L CA -0.259 54.547 54.840 -0.058 0.000 0.800 69 L CB -0.554 41.472 42.059 -0.056 0.000 0.994 69 L HN -0.288 nan 8.230 nan 0.000 0.475 70 R N 2.155 122.643 120.500 -0.021 0.000 2.614 70 R HA -0.100 4.238 4.340 -0.003 0.000 0.335 70 R C 0.422 176.713 176.300 -0.015 0.000 0.859 70 R CA 0.072 56.186 56.100 0.023 0.000 1.123 70 R CB -0.155 30.237 30.300 0.154 0.000 0.887 70 R HN 0.228 nan 8.270 nan 0.000 0.407 71 M N 4.953 124.477 119.600 -0.126 0.000 2.851 71 M HA -0.240 4.239 4.480 -0.003 0.000 0.452 71 M C -0.027 176.025 176.300 -0.413 0.000 1.422 71 M CA 1.132 56.244 55.300 -0.314 0.000 1.003 71 M CB -0.188 32.215 32.600 -0.327 0.000 1.625 71 M HN 0.363 nan 8.290 nan 0.000 0.525 72 K N 2.867 123.119 120.400 -0.247 0.000 2.138 72 K HA 0.466 4.784 4.320 -0.003 0.000 0.251 72 K C 0.922 177.421 176.600 -0.168 0.000 1.015 72 K CA -0.157 56.061 56.287 -0.115 0.000 0.917 72 K CB 0.457 32.935 32.500 -0.036 0.000 1.021 72 K HN 0.489 nan 8.250 nan 0.000 0.485 73 A N 1.508 124.339 122.820 0.019 0.000 1.877 73 A HA -0.191 4.127 4.320 -0.003 0.000 0.216 73 A C 1.795 179.417 177.584 0.063 0.000 1.186 73 A CA 1.652 53.711 52.037 0.035 0.000 0.620 73 A CB -0.701 18.269 19.000 -0.050 0.000 0.822 73 A HN 0.945 nan 8.150 nan 0.000 0.443 74 E N 0.164 120.374 120.200 0.017 0.000 2.485 74 E HA -0.103 4.246 4.350 -0.003 0.000 0.194 74 E C -0.100 176.426 176.600 -0.123 0.000 1.098 74 E CA 0.683 57.080 56.400 -0.005 0.000 0.878 74 E CB -0.425 29.278 29.700 0.006 0.000 0.939 74 E HN 0.460 nan 8.360 nan 0.000 0.503 75 D N 0.460 120.710 120.400 -0.251 0.000 2.263 75 D HA -0.089 4.549 4.640 -0.003 0.000 0.208 75 D C -0.349 175.449 176.300 -0.837 0.000 0.971 75 D CA 0.866 54.522 54.000 -0.574 0.000 0.867 75 D CB -0.130 40.217 40.800 -0.755 0.000 0.929 75 D HN 0.338 nan 8.370 nan 0.000 0.492 76 Y N 0.574 120.687 120.300 -0.312 0.000 2.331 76 Y HA 0.292 4.840 4.550 -0.003 0.000 0.338 76 Y C 0.737 176.579 175.900 -0.098 0.000 0.992 76 Y CA -0.819 57.159 58.100 -0.203 0.000 1.121 76 Y CB 1.250 39.683 38.460 -0.045 0.000 1.184 76 Y HN -0.289 nan 8.280 nan 0.000 0.469 77 E N 2.186 122.412 120.200 0.044 0.000 2.248 77 E HA 0.536 4.884 4.350 -0.003 0.000 0.272 77 E C -1.409 175.231 176.600 0.067 0.000 1.008 77 E CA -0.722 55.702 56.400 0.041 0.000 0.856 77 E CB 1.993 31.695 29.700 0.003 0.000 1.120 77 E HN 0.508 nan 8.360 nan 0.000 0.397 78 V N 4.160 124.103 119.914 0.049 0.000 2.769 78 V HA 0.290 4.408 4.120 -0.003 0.000 0.312 78 V C 0.259 176.362 176.094 0.015 0.000 1.058 78 V CA -0.350 61.973 62.300 0.037 0.000 0.952 78 V CB 1.780 33.625 31.823 0.036 0.000 1.019 78 V HN 0.686 nan 8.190 nan 0.000 0.445 79 V N 4.079 123.992 119.914 -0.002 0.000 2.804 79 V HA 0.330 4.449 4.120 -0.003 0.000 0.218 79 V C 0.783 176.877 176.094 -0.001 0.000 1.159 79 V CA 0.484 62.779 62.300 -0.009 0.000 1.223 79 V CB -0.181 31.622 31.823 -0.034 0.000 0.917 79 V HN 0.858 nan 8.190 nan 0.000 0.510 80 K N 0.030 120.427 120.400 -0.005 0.000 2.295 80 K HA 0.578 4.896 4.320 -0.003 0.000 0.239 80 K C -1.549 175.049 176.600 -0.003 0.000 0.991 80 K CA -0.475 55.819 56.287 0.010 0.000 0.845 80 K CB 2.221 34.744 32.500 0.039 0.000 1.197 80 K HN 0.105 nan 8.250 nan 0.000 0.441 81 V N 4.687 124.599 119.914 -0.004 0.000 2.350 81 V HA 0.224 4.342 4.120 -0.003 0.000 0.276 81 V C 0.483 176.550 176.094 -0.044 0.000 1.028 81 V CA -0.391 61.894 62.300 -0.025 0.000 0.860 81 V CB 0.880 32.688 31.823 -0.024 0.000 0.990 81 V HN 0.669 nan 8.190 nan 0.000 0.453 82 I N 2.042 122.555 120.570 -0.096 0.000 3.736 82 I HA 0.804 4.972 4.170 -0.003 0.000 0.338 82 I C 0.545 176.479 176.117 -0.304 0.000 1.558 82 I CA -0.232 60.934 61.300 -0.222 0.000 1.147 82 I CB 0.625 38.420 38.000 -0.341 0.000 1.275 82 I HN 0.590 nan 8.210 nan 0.000 0.454 83 G N 1.159 109.861 108.800 -0.164 0.000 1.959 83 G HA2 0.337 4.295 3.960 -0.003 0.000 0.289 83 G HA3 0.337 4.295 3.960 -0.003 0.000 0.289 83 G C -1.553 173.300 174.900 -0.078 0.000 1.705 83 G CA -0.973 44.044 45.100 -0.138 0.000 0.913 83 G HN 0.207 nan 8.290 nan 0.000 0.686 84 R N 0.608 121.072 120.500 -0.059 0.000 2.674 84 R HA 0.920 5.258 4.340 -0.003 0.000 0.266 84 R C 0.840 177.115 176.300 -0.042 0.000 1.016 84 R CA 0.844 56.919 56.100 -0.042 0.000 1.062 84 R CB 1.747 32.027 30.300 -0.035 0.000 1.142 84 R HN 1.251 nan 8.270 nan 0.000 0.517 85 G N -0.608 108.169 108.800 -0.038 0.000 2.578 85 G HA2 0.417 4.375 3.960 -0.003 0.000 0.302 85 G HA3 0.417 4.375 3.960 -0.003 0.000 0.302 85 G C -0.286 174.559 174.900 -0.091 0.000 1.243 85 G CA -0.148 44.922 45.100 -0.050 0.000 0.843 85 G HN 0.709 nan 8.290 nan 0.000 0.486 86 A N -0.195 122.541 122.820 -0.140 0.000 2.200 86 A HA 0.118 4.436 4.320 -0.003 0.000 0.210 86 A C 0.786 178.134 177.584 -0.394 0.000 1.266 86 A CA 1.755 53.565 52.037 -0.378 0.000 0.839 86 A CB -1.167 17.556 19.000 -0.462 0.000 0.813 86 A HN 0.813 nan 8.150 nan 0.000 0.520 87 F N 0.239 120.194 119.950 0.010 0.000 2.351 87 F HA 0.522 5.047 4.527 -0.003 0.000 0.362 87 F C 1.223 177.048 175.800 0.041 0.000 1.131 87 F CA 0.364 58.386 58.000 0.036 0.000 1.187 87 F CB -0.095 38.964 39.000 0.098 0.000 1.434 87 F HN 0.886 nan 8.300 nan 0.000 0.553 88 G N 2.600 111.482 108.800 0.137 0.000 2.693 88 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.226 88 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.226 88 G C -0.528 174.384 174.900 0.020 0.000 1.354 88 G CA -0.333 44.815 45.100 0.081 0.000 0.873 88 G HN 0.690 nan 8.290 nan 0.000 0.562 89 E N -2.063 118.117 120.200 -0.034 0.000 2.303 89 E HA 0.753 5.102 4.350 -0.003 0.000 0.254 89 E C -1.044 175.525 176.600 -0.052 0.000 0.979 89 E CA -1.115 55.258 56.400 -0.045 0.000 0.843 89 E CB 2.288 31.956 29.700 -0.054 0.000 1.245 89 E HN 0.705 nan 8.360 nan 0.000 0.413 90 V N 1.411 121.295 119.914 -0.051 0.000 2.525 90 V HA 0.193 4.311 4.120 -0.003 0.000 0.299 90 V C -0.731 175.335 176.094 -0.047 0.000 1.034 90 V CA -0.609 61.665 62.300 -0.042 0.000 0.863 90 V CB 1.435 33.238 31.823 -0.032 0.000 0.999 90 V HN 0.678 nan 8.190 nan 0.000 0.423 91 Q N 4.288 124.071 119.800 -0.028 0.000 2.348 91 Q HA 0.735 5.073 4.340 -0.003 0.000 0.271 91 Q C -1.039 174.951 176.000 -0.017 0.000 1.067 91 Q CA -1.084 54.705 55.803 -0.024 0.000 0.839 91 Q CB 2.978 31.707 28.738 -0.016 0.000 1.354 91 Q HN 0.546 nan 8.270 nan 0.000 0.447 92 L N 2.972 124.167 121.223 -0.046 0.000 2.295 92 L HA 0.333 4.671 4.340 -0.003 0.000 0.288 92 L C -0.813 176.018 176.870 -0.064 0.000 1.079 92 L CA -0.278 54.493 54.840 -0.115 0.000 0.830 92 L CB 0.963 42.880 42.059 -0.237 0.000 1.200 92 L HN 0.577 nan 8.230 nan 0.000 0.438 93 V N 3.156 123.062 119.914 -0.013 0.000 2.667 93 V HA 0.675 4.793 4.120 -0.003 0.000 0.308 93 V C -0.293 175.845 176.094 0.074 0.000 1.048 93 V CA -0.926 61.405 62.300 0.053 0.000 0.928 93 V CB 1.716 33.600 31.823 0.101 0.000 1.004 93 V HN 0.854 nan 8.190 nan 0.000 0.444 94 R N 1.968 122.518 120.500 0.083 0.000 2.445 94 R HA 0.371 4.709 4.340 -0.003 0.000 0.308 94 R C -0.553 175.818 176.300 0.120 0.000 0.961 94 R CA -0.728 55.402 56.100 0.051 0.000 0.862 94 R CB 0.864 31.167 30.300 0.004 0.000 1.144 94 R HN 1.046 nan 8.270 nan 0.000 0.447 95 H N 4.128 123.197 119.070 -0.003 0.000 2.899 95 H HA 0.014 4.568 4.556 -0.003 0.000 0.303 95 H C 0.350 175.591 175.328 -0.144 0.000 1.042 95 H CA 0.904 56.874 56.048 -0.130 0.000 1.479 95 H CB 1.050 30.697 29.762 -0.192 0.000 1.493 95 H HN 0.616 nan 8.280 nan 0.000 0.534 96 K N 2.428 122.674 120.400 -0.257 0.000 2.160 96 K HA -0.162 4.156 4.320 -0.003 0.000 0.206 96 K C 1.954 178.541 176.600 -0.022 0.000 1.047 96 K CA 1.632 57.844 56.287 -0.126 0.000 0.930 96 K CB 0.265 32.656 32.500 -0.182 0.000 0.720 96 K HN 0.347 nan 8.250 nan 0.000 0.450 97 S N -0.251 115.517 115.700 0.114 0.000 2.438 97 S HA -0.084 4.385 4.470 -0.003 0.000 0.220 97 S C 2.070 176.690 174.600 0.033 0.000 1.045 97 S CA 1.203 59.454 58.200 0.084 0.000 0.940 97 S CB -0.266 62.972 63.200 0.064 0.000 0.863 97 S HN 0.426 nan 8.310 nan 0.000 0.539 98 T N 0.071 114.620 114.554 -0.008 0.000 3.051 98 T HA 0.030 4.379 4.350 -0.003 0.000 0.269 98 T C 0.926 175.590 174.700 -0.060 0.000 1.127 98 T CA 0.875 62.893 62.100 -0.136 0.000 1.107 98 T CB -0.431 68.243 68.868 -0.323 0.000 0.898 98 T HN 0.376 nan 8.240 nan 0.000 0.517 99 R N 0.016 120.508 120.500 -0.014 0.000 4.023 99 R HA -0.115 4.223 4.340 -0.003 0.000 0.368 99 R C -0.239 176.025 176.300 -0.060 0.000 1.187 99 R CA 1.043 57.128 56.100 -0.025 0.000 1.089 99 R CB -2.211 28.076 30.300 -0.022 0.000 1.574 99 R HN 0.599 nan 8.270 nan 0.000 0.564 100 K N 0.749 121.075 120.400 -0.124 0.000 2.174 100 K HA 0.388 4.706 4.320 -0.003 0.000 0.275 100 K C 0.168 176.512 176.600 -0.427 0.000 1.015 100 K CA -0.381 55.760 56.287 -0.244 0.000 0.933 100 K CB 1.420 33.757 32.500 -0.270 0.000 1.025 100 K HN -0.178 nan 8.250 nan 0.000 0.463 101 V N 4.484 124.232 119.914 -0.277 0.000 2.333 101 V HA 0.243 4.361 4.120 -0.003 0.000 0.274 101 V C -0.742 175.323 176.094 -0.048 0.000 1.028 101 V CA -0.757 61.443 62.300 -0.168 0.000 0.851 101 V CB -0.555 31.247 31.823 -0.035 0.000 1.000 101 V HN 0.554 nan 8.190 nan 0.000 0.456 102 Y N 2.261 122.714 120.300 0.255 0.000 2.654 102 Y HA 0.820 5.368 4.550 -0.003 0.000 0.327 102 Y C 0.472 176.462 175.900 0.151 0.000 1.122 102 Y CA -1.739 56.523 58.100 0.270 0.000 1.227 102 Y CB 1.356 40.031 38.460 0.357 0.000 1.370 102 Y HN 0.565 nan 8.280 nan 0.000 0.528 103 A N 1.381 124.401 122.820 0.332 0.000 2.536 103 A HA 0.501 4.819 4.320 -0.003 0.000 0.329 103 A C -0.683 176.980 177.584 0.132 0.000 1.321 103 A CA -0.583 51.580 52.037 0.210 0.000 0.804 103 A CB -0.331 18.867 19.000 0.331 0.000 1.126 103 A HN 0.795 nan 8.150 nan 0.000 0.480 104 M N 2.182 121.827 119.600 0.076 0.000 2.217 104 M HA 0.179 4.657 4.480 -0.003 0.000 0.352 104 M C 0.273 176.586 176.300 0.022 0.000 1.376 104 M CA 0.368 55.692 55.300 0.040 0.000 1.107 104 M CB 0.369 32.969 32.600 -0.001 0.000 1.723 104 M HN 0.590 nan 8.290 nan 0.000 0.461 105 K N 4.294 124.701 120.400 0.011 0.000 2.183 105 K HA 0.474 4.793 4.320 -0.003 0.000 0.274 105 K C -1.700 174.841 176.600 -0.099 0.000 1.009 105 K CA -0.631 55.645 56.287 -0.019 0.000 0.888 105 K CB 0.837 33.343 32.500 0.009 0.000 1.078 105 K HN 0.541 nan 8.250 nan 0.000 0.459 106 L N 4.987 126.121 121.223 -0.148 0.000 2.317 106 L HA 0.445 4.783 4.340 -0.003 0.000 0.281 106 L C -0.794 175.977 176.870 -0.165 0.000 1.024 106 L CA -0.376 54.273 54.840 -0.319 0.000 0.810 106 L CB 1.561 43.361 42.059 -0.431 0.000 1.240 106 L HN 0.540 nan 8.230 nan 0.000 0.427 107 L N 2.123 123.245 121.223 -0.168 0.000 2.325 107 L HA 0.381 4.719 4.340 -0.003 0.000 0.281 107 L C 0.155 177.135 176.870 0.182 0.000 1.004 107 L CA -0.450 54.401 54.840 0.017 0.000 0.823 107 L CB 1.900 43.893 42.059 -0.110 0.000 1.236 107 L HN 0.545 nan 8.230 nan 0.000 0.415 108 S N 2.884 118.764 115.700 0.300 0.000 2.429 108 S HA 0.060 4.528 4.470 -0.003 0.000 0.292 108 S C 1.204 175.865 174.600 0.101 0.000 1.183 108 S CA -0.181 58.182 58.200 0.273 0.000 1.088 108 S CB 0.185 63.547 63.200 0.270 0.000 1.018 108 S HN 0.580 nan 8.310 nan 0.000 0.511 109 K N 3.377 123.775 120.400 -0.003 0.000 1.991 109 K HA -0.134 4.184 4.320 -0.003 0.000 0.212 109 K C 1.700 178.358 176.600 0.098 0.000 1.049 109 K CA 1.582 57.898 56.287 0.047 0.000 0.932 109 K CB -0.318 32.123 32.500 -0.098 0.000 0.717 109 K HN 0.761 nan 8.250 nan 0.000 0.441 110 F N 2.394 122.242 119.950 -0.171 0.000 2.091 110 F HA -0.217 4.309 4.527 -0.003 0.000 0.299 110 F C 1.980 177.645 175.800 -0.225 0.000 1.103 110 F CA 1.838 59.513 58.000 -0.541 0.000 1.228 110 F CB -0.492 38.011 39.000 -0.829 0.000 0.984 110 F HN 0.095 nan 8.300 nan 0.000 0.477 111 E N -0.489 119.361 120.200 -0.582 0.000 2.482 111 E HA -0.155 4.193 4.350 -0.003 0.000 0.196 111 E C 2.109 178.700 176.600 -0.014 0.000 1.047 111 E CA 0.536 56.622 56.400 -0.523 0.000 0.869 111 E CB -0.227 29.330 29.700 -0.237 0.000 0.836 111 E HN 0.609 nan 8.360 nan 0.000 0.520 112 M N 0.333 119.960 119.600 0.046 0.000 2.510 112 M HA 0.097 4.575 4.480 -0.003 0.000 0.256 112 M C 1.492 177.843 176.300 0.084 0.000 1.132 112 M CA 0.666 55.985 55.300 0.032 0.000 1.105 112 M CB 0.363 32.915 32.600 -0.079 0.000 1.375 112 M HN 0.208 nan 8.290 nan 0.000 0.477 113 I N -3.073 117.555 120.570 0.098 0.000 3.462 113 I HA 0.178 4.346 4.170 -0.003 0.000 0.290 113 I C 2.238 178.391 176.117 0.060 0.000 1.236 113 I CA 0.499 61.878 61.300 0.130 0.000 1.418 113 I CB -1.056 37.090 38.000 0.244 0.000 1.102 113 I HN 0.066 nan 8.210 nan 0.000 0.441 114 K N 2.100 122.471 120.400 -0.048 0.000 2.001 114 K HA 0.036 4.354 4.320 -0.003 0.000 0.208 114 K C 2.531 179.123 176.600 -0.013 0.000 1.048 114 K CA 1.871 58.113 56.287 -0.075 0.000 0.932 114 K CB -1.509 30.823 32.500 -0.281 0.000 0.715 114 K HN 0.519 nan 8.250 nan 0.000 0.437 115 R N 1.143 121.662 120.500 0.032 0.000 2.357 115 R HA 0.133 4.471 4.340 -0.003 0.000 0.202 115 R C 1.629 177.990 176.300 0.103 0.000 1.047 115 R CA 1.481 57.636 56.100 0.091 0.000 1.034 115 R CB -1.692 28.731 30.300 0.206 0.000 0.875 115 R HN 1.495 nan 8.270 nan 0.000 0.473 116 S N -1.333 114.415 115.700 0.080 0.000 3.587 116 S HA -0.154 4.314 4.470 -0.003 0.000 0.337 116 S C -0.602 174.035 174.600 0.062 0.000 1.119 116 S CA 0.972 59.209 58.200 0.061 0.000 0.976 116 S CB -2.178 61.046 63.200 0.040 0.000 0.922 116 S HN 0.656 nan 8.310 nan 0.000 0.503 117 D N 1.798 122.253 120.400 0.092 0.000 2.736 117 D HA 0.425 5.063 4.640 -0.003 0.000 0.293 117 D C 0.983 177.278 176.300 -0.009 0.000 1.241 117 D CA 0.413 54.476 54.000 0.105 0.000 0.965 117 D CB 0.795 41.733 40.800 0.231 0.000 0.992 117 D HN 0.548 nan 8.370 nan 0.000 0.510 118 S N -0.218 115.423 115.700 -0.098 0.000 2.671 118 S HA 0.390 4.858 4.470 -0.003 0.000 0.220 118 S C 0.620 174.896 174.600 -0.541 0.000 0.951 118 S CA -0.291 57.764 58.200 -0.243 0.000 0.932 118 S CB 0.112 63.259 63.200 -0.089 0.000 0.777 118 S HN 0.242 nan 8.310 nan 0.000 0.508 119 A N 0.805 123.272 122.820 -0.589 0.000 2.475 119 A HA 0.529 4.847 4.320 -0.003 0.000 0.300 119 A C -0.464 176.785 177.584 -0.558 0.000 1.089 119 A CA -0.683 50.825 52.037 -0.881 0.000 0.948 119 A CB -0.635 18.103 19.000 -0.436 0.000 1.508 119 A HN 0.876 nan 8.150 nan 0.000 0.385 120 F N -0.403 119.134 119.950 -0.688 0.000 2.915 120 F HA 0.370 4.895 4.527 -0.003 0.000 0.347 120 F C 0.550 176.266 175.800 -0.139 0.000 1.104 120 F CA -0.237 57.598 58.000 -0.276 0.000 1.126 120 F CB -0.302 38.601 39.000 -0.162 0.000 1.145 120 F HN 0.335 nan 8.300 nan 0.000 0.541 121 F N -2.499 117.151 119.950 -0.499 0.000 2.678 121 F HA 0.373 4.898 4.527 -0.003 0.000 0.291 121 F C 1.287 177.010 175.800 -0.128 0.000 1.123 121 F CA -1.245 56.534 58.000 -0.368 0.000 1.395 121 F CB -1.322 37.233 39.000 -0.742 0.000 1.121 121 F HN -0.077 nan 8.300 nan 0.000 0.592 122 W N 2.978 124.349 121.300 0.119 0.000 2.364 122 W HA -0.129 4.529 4.660 -0.003 0.000 0.281 122 W C 2.436 178.983 176.519 0.046 0.000 1.219 122 W CA 2.017 59.452 57.345 0.150 0.000 1.220 122 W CB -0.375 29.104 29.460 0.032 0.000 1.127 122 W HN 0.291 nan 8.180 nan 0.000 0.556 123 E N 0.463 120.809 120.200 0.243 0.000 2.152 123 E HA -0.236 4.112 4.350 -0.003 0.000 0.192 123 E C 1.736 178.324 176.600 -0.021 0.000 0.983 123 E CA 1.538 58.040 56.400 0.171 0.000 0.818 123 E CB -0.986 28.884 29.700 0.283 0.000 0.758 123 E HN 0.504 nan 8.360 nan 0.000 0.467 124 E N 1.332 121.554 120.200 0.036 0.000 2.274 124 E HA -0.156 4.192 4.350 -0.003 0.000 0.194 124 E C 2.295 178.793 176.600 -0.169 0.000 0.996 124 E CA 0.361 56.734 56.400 -0.046 0.000 0.840 124 E CB 0.056 29.845 29.700 0.148 0.000 0.772 124 E HN 0.192 nan 8.360 nan 0.000 0.491 125 R N 0.610 121.028 120.500 -0.137 0.000 2.052 125 R HA -0.137 4.202 4.340 -0.003 0.000 0.226 125 R C 2.149 178.218 176.300 -0.386 0.000 1.145 125 R CA 1.689 57.625 56.100 -0.272 0.000 0.952 125 R CB -0.345 29.773 30.300 -0.302 0.000 0.847 125 R HN 0.133 nan 8.270 nan 0.000 0.431 126 D N 0.769 120.960 120.400 -0.349 0.000 2.156 126 D HA -0.226 4.412 4.640 -0.003 0.000 0.190 126 D C 1.966 178.052 176.300 -0.356 0.000 0.998 126 D CA 2.010 55.737 54.000 -0.456 0.000 0.842 126 D CB -0.380 40.289 40.800 -0.217 0.000 0.974 126 D HN 0.325 nan 8.370 nan 0.000 0.447 127 I N 0.017 120.349 120.570 -0.397 0.000 2.113 127 I HA -0.332 3.836 4.170 -0.003 0.000 0.242 127 I C 2.771 178.609 176.117 -0.464 0.000 1.064 127 I CA 1.338 62.324 61.300 -0.522 0.000 1.320 127 I CB -0.239 37.242 38.000 -0.864 0.000 1.028 127 I HN 0.172 nan 8.210 nan 0.000 0.406 128 M N -0.556 118.731 119.600 -0.520 0.000 2.296 128 M HA -0.126 4.352 4.480 -0.003 0.000 0.265 128 M C 2.026 178.207 176.300 -0.199 0.000 1.064 128 M CA 1.561 56.621 55.300 -0.400 0.000 1.109 128 M CB -0.248 32.142 32.600 -0.350 0.000 1.396 128 M HN 0.338 nan 8.290 nan 0.000 0.430 129 A N -1.790 120.954 122.820 -0.128 0.000 2.288 129 A HA 0.201 4.519 4.320 -0.003 0.000 0.216 129 A C 1.421 179.177 177.584 0.286 0.000 1.199 129 A CA 0.119 52.183 52.037 0.044 0.000 0.891 129 A CB -0.019 18.870 19.000 -0.185 0.000 0.923 129 A HN 0.436 nan 8.150 nan 0.000 0.500 130 F N -0.968 118.863 119.950 -0.198 0.000 2.640 130 F HA 0.330 4.855 4.527 -0.003 0.000 0.285 130 F C 1.661 177.418 175.800 -0.072 0.000 1.031 130 F CA 0.188 58.117 58.000 -0.118 0.000 1.240 130 F CB 0.410 39.340 39.000 -0.117 0.000 1.011 130 F HN 0.093 nan 8.300 nan 0.000 0.656 131 A N 2.271 125.139 122.820 0.081 0.000 2.993 131 A HA 0.012 4.331 4.320 -0.003 0.000 0.281 131 A C -0.122 177.469 177.584 0.012 0.000 1.847 131 A CA -0.208 51.850 52.037 0.034 0.000 1.470 131 A CB -1.943 17.051 19.000 -0.010 0.000 1.028 131 A HN 0.536 nan 8.150 nan 0.000 0.604 132 N N 1.166 119.870 118.700 0.006 0.000 2.374 132 N HA 0.191 4.929 4.740 -0.003 0.000 0.269 132 N C -0.288 175.219 175.510 -0.006 0.000 1.310 132 N CA 1.009 54.054 53.050 -0.008 0.000 0.877 132 N CB 0.325 38.800 38.487 -0.021 0.000 1.096 132 N HN 0.274 nan 8.380 nan 0.000 0.484 133 S N 2.207 117.899 115.700 -0.014 0.000 2.552 133 S HA 0.493 4.961 4.470 -0.003 0.000 0.272 133 S C -2.571 171.986 174.600 -0.072 0.000 1.150 133 S CA -1.091 57.091 58.200 -0.031 0.000 0.849 133 S CB 1.495 64.725 63.200 0.050 0.000 1.113 133 S HN 0.543 nan 8.310 nan 0.000 0.458 134 P HA 0.337 nan 4.420 nan 0.000 0.261 134 P C 0.146 177.289 177.300 -0.261 0.000 1.268 134 P CA 0.137 63.063 63.100 -0.289 0.000 0.833 134 P CB -0.020 31.383 31.700 -0.494 0.000 1.231 135 W N -0.678 120.636 121.300 0.024 0.000 3.114 135 W HA 0.166 4.824 4.660 -0.003 0.000 0.279 135 W C 0.033 176.597 176.519 0.074 0.000 1.277 135 W CA -0.263 57.107 57.345 0.042 0.000 1.630 135 W CB 0.552 30.036 29.460 0.041 0.000 1.087 135 W HN -0.369 nan 8.180 nan 0.000 0.637 136 V N 1.084 121.141 119.914 0.240 0.000 2.581 136 V HA 0.246 4.365 4.120 -0.003 0.000 0.303 136 V C 0.083 176.227 176.094 0.083 0.000 1.041 136 V CA -1.182 61.226 62.300 0.179 0.000 0.907 136 V CB 1.931 33.797 31.823 0.071 0.000 0.994 136 V HN -0.360 nan 8.190 nan 0.000 0.442 137 V N 3.917 123.883 119.914 0.087 0.000 2.405 137 V HA 0.125 4.243 4.120 -0.003 0.000 0.264 137 V C 0.522 176.548 176.094 -0.113 0.000 1.048 137 V CA 0.039 62.347 62.300 0.013 0.000 0.966 137 V CB 0.858 32.725 31.823 0.074 0.000 1.015 137 V HN 0.972 nan 8.190 nan 0.000 0.477 138 Q N 3.862 123.542 119.800 -0.198 0.000 2.300 138 Q HA 0.148 4.486 4.340 -0.003 0.000 0.280 138 Q C -0.356 175.336 176.000 -0.514 0.000 1.033 138 Q CA 0.228 55.839 55.803 -0.321 0.000 0.903 138 Q CB 0.631 29.168 28.738 -0.335 0.000 1.195 138 Q HN 0.617 nan 8.270 nan 0.000 0.386 139 L N 6.058 127.109 121.223 -0.286 0.000 2.259 139 L HA 0.195 4.533 4.340 -0.003 0.000 0.288 139 L C -0.388 176.466 176.870 -0.026 0.000 1.051 139 L CA 0.081 54.800 54.840 -0.201 0.000 0.824 139 L CB 0.171 42.158 42.059 -0.120 0.000 1.206 139 L HN 0.925 nan 8.230 nan 0.000 0.429 140 F N 4.507 124.352 119.950 -0.174 0.000 2.179 140 F HA 0.015 4.540 4.527 -0.003 0.000 0.292 140 F C -0.047 175.243 175.800 -0.850 0.000 1.089 140 F CA 0.200 57.869 58.000 -0.552 0.000 1.295 140 F CB 0.297 38.816 39.000 -0.803 0.000 1.041 140 F HN 0.393 nan 8.300 nan 0.000 0.487 141 Y N -0.735 119.702 120.300 0.228 0.000 2.504 141 Y HA 0.621 5.169 4.550 -0.003 0.000 0.344 141 Y C -0.505 175.532 175.900 0.228 0.000 1.023 141 Y CA -1.710 56.524 58.100 0.224 0.000 1.020 141 Y CB 1.530 40.183 38.460 0.322 0.000 1.282 141 Y HN -0.184 nan 8.280 nan 0.000 0.454 142 A N 3.838 126.806 122.820 0.246 0.000 2.363 142 A HA 0.794 5.112 4.320 -0.003 0.000 0.296 142 A C -1.431 176.135 177.584 -0.030 0.000 1.237 142 A CA -0.535 51.467 52.037 -0.057 0.000 0.773 142 A CB -0.229 18.474 19.000 -0.496 0.000 1.153 142 A HN 0.626 nan 8.150 nan 0.000 0.473 143 F N 0.521 120.501 119.950 0.051 0.000 2.603 143 F HA 0.838 5.363 4.527 -0.003 0.000 0.317 143 F C -0.410 175.622 175.800 0.387 0.000 1.066 143 F CA -1.046 57.045 58.000 0.153 0.000 0.941 143 F CB 1.372 40.485 39.000 0.189 0.000 1.291 143 F HN 0.650 nan 8.300 nan 0.000 0.472 144 Q N 0.476 120.542 119.800 0.442 0.000 2.528 144 Q HA 0.749 5.087 4.340 -0.003 0.000 0.289 144 Q C -1.984 174.268 176.000 0.421 0.000 1.091 144 Q CA -0.827 55.216 55.803 0.400 0.000 0.797 144 Q CB 3.039 31.962 28.738 0.310 0.000 1.466 144 Q HN 0.788 nan 8.270 nan 0.000 0.436 145 D N -0.354 120.265 120.400 0.364 0.000 2.989 145 D HA 0.174 4.812 4.640 -0.003 0.000 0.284 145 D C 0.094 176.390 176.300 -0.006 0.000 1.212 145 D CA 0.089 54.251 54.000 0.270 0.000 1.055 145 D CB -0.196 40.800 40.800 0.327 0.000 1.351 145 D HN 0.612 nan 8.370 nan 0.000 0.611 146 D N -0.288 119.954 120.400 -0.263 0.000 2.123 146 D HA -0.121 4.517 4.640 -0.003 0.000 0.200 146 D C 1.615 177.705 176.300 -0.351 0.000 0.976 146 D CA 1.219 54.823 54.000 -0.660 0.000 0.831 146 D CB -0.193 39.974 40.800 -1.054 0.000 0.974 146 D HN 0.373 nan 8.370 nan 0.000 0.469 147 R N -1.404 118.982 120.500 -0.190 0.000 2.128 147 R HA 0.178 4.516 4.340 -0.003 0.000 0.211 147 R C 0.387 176.442 176.300 -0.409 0.000 1.067 147 R CA 0.475 56.412 56.100 -0.270 0.000 1.010 147 R CB 0.106 30.209 30.300 -0.327 0.000 0.922 147 R HN 0.244 nan 8.270 nan 0.000 0.457 148 Y N -0.388 119.880 120.300 -0.052 0.000 2.693 148 Y HA 0.484 5.032 4.550 -0.003 0.000 0.331 148 Y C 0.095 175.817 175.900 -0.297 0.000 1.092 148 Y CA -1.187 56.783 58.100 -0.218 0.000 1.131 148 Y CB 1.359 39.565 38.460 -0.424 0.000 1.318 148 Y HN -0.243 nan 8.280 nan 0.000 0.510 149 L N 0.203 121.248 121.223 -0.296 0.000 2.304 149 L HA 0.563 4.901 4.340 -0.003 0.000 0.268 149 L C -1.596 174.860 176.870 -0.690 0.000 1.010 149 L CA -1.047 53.582 54.840 -0.351 0.000 0.813 149 L CB 1.969 43.735 42.059 -0.488 0.000 1.315 149 L HN 0.612 nan 8.230 nan 0.000 0.445 150 Y N 0.352 120.497 120.300 -0.257 0.000 2.513 150 Y HA 0.537 5.085 4.550 -0.003 0.000 0.340 150 Y C -0.487 175.245 175.900 -0.280 0.000 1.055 150 Y CA -0.774 57.057 58.100 -0.447 0.000 1.020 150 Y CB 2.215 39.970 38.460 -1.175 0.000 1.301 150 Y HN 0.297 nan 8.280 nan 0.000 0.453 151 M N 3.694 123.283 119.600 -0.019 0.000 2.090 151 M HA 0.392 4.870 4.480 -0.003 0.000 0.277 151 M C -1.565 174.770 176.300 0.059 0.000 0.935 151 M CA -0.831 54.476 55.300 0.011 0.000 0.966 151 M CB 1.838 34.431 32.600 -0.012 0.000 1.635 151 M HN 0.325 nan 8.290 nan 0.000 0.446 152 V N 3.596 123.593 119.914 0.138 0.000 2.389 152 V HA 0.432 4.550 4.120 -0.003 0.000 0.264 152 V C 0.104 176.210 176.094 0.019 0.000 1.049 152 V CA -0.098 62.292 62.300 0.150 0.000 0.932 152 V CB 0.109 32.123 31.823 0.318 0.000 1.011 152 V HN 0.867 nan 8.190 nan 0.000 0.475 153 M N 3.674 123.283 119.600 0.015 0.000 2.508 153 M HA 0.467 4.945 4.480 -0.003 0.000 0.327 153 M C 0.210 176.468 176.300 -0.069 0.000 1.160 153 M CA -0.674 54.547 55.300 -0.132 0.000 0.980 153 M CB 2.111 34.688 32.600 -0.038 0.000 1.693 153 M HN 0.831 nan 8.290 nan 0.000 0.452 154 E N 1.379 121.380 120.200 -0.332 0.000 2.502 154 E HA -0.075 4.273 4.350 -0.003 0.000 0.261 154 E C -1.327 175.384 176.600 0.186 0.000 0.974 154 E CA 0.015 56.414 56.400 -0.001 0.000 0.936 154 E CB 0.343 29.995 29.700 -0.079 0.000 0.926 154 E HN 0.529 nan 8.360 nan 0.000 0.459 155 Y N 4.289 124.694 120.300 0.176 0.000 2.319 155 Y HA 0.185 4.734 4.550 -0.003 0.000 0.328 155 Y C -0.301 175.688 175.900 0.150 0.000 1.133 155 Y CA -0.974 57.227 58.100 0.169 0.000 1.265 155 Y CB 0.959 39.532 38.460 0.187 0.000 1.218 155 Y HN 0.503 nan 8.280 nan 0.000 0.508 156 M N 9.261 128.608 119.600 -0.421 0.000 2.268 156 M HA 0.240 4.718 4.480 -0.003 0.000 0.340 156 M C -2.201 173.730 176.300 -0.616 0.000 1.099 156 M CA -1.732 53.344 55.300 -0.375 0.000 1.053 156 M CB 0.997 33.555 32.600 -0.069 0.000 1.284 156 M HN 0.464 nan 8.290 nan 0.000 0.410 157 P HA 0.004 nan 4.420 nan 0.000 0.239 157 P C 1.377 178.432 177.300 -0.408 0.000 1.184 157 P CA 0.722 63.484 63.100 -0.564 0.000 0.760 157 P CB 0.197 31.734 31.700 -0.272 0.000 0.884 158 G N -0.825 107.777 108.800 -0.330 0.000 2.453 158 G HA2 0.350 4.308 3.960 -0.003 0.000 0.215 158 G HA3 0.350 4.308 3.960 -0.003 0.000 0.215 158 G C 0.732 175.444 174.900 -0.313 0.000 1.147 158 G CA 0.536 45.488 45.100 -0.247 0.000 0.802 158 G HN 0.569 nan 8.290 nan 0.000 0.535 159 G N 0.293 108.865 108.800 -0.380 0.000 2.603 159 G HA2 0.139 4.097 3.960 -0.003 0.000 0.686 159 G HA3 0.139 4.097 3.960 -0.003 0.000 0.686 159 G C -0.666 174.286 174.900 0.086 0.000 1.286 159 G CA -0.168 44.768 45.100 -0.273 0.000 0.871 159 G HN 0.616 nan 8.290 nan 0.000 0.568 160 D N -0.447 120.095 120.400 0.236 0.000 2.384 160 D HA 0.318 4.957 4.640 -0.003 0.000 0.244 160 D C 1.785 178.095 176.300 0.016 0.000 1.251 160 D CA -0.866 53.198 54.000 0.105 0.000 0.961 160 D CB 0.422 41.280 40.800 0.097 0.000 1.116 160 D HN 0.284 nan 8.370 nan 0.000 0.484 161 L N 0.479 121.677 121.223 -0.042 0.000 2.376 161 L HA -0.100 4.239 4.340 -0.003 0.000 0.219 161 L C 2.140 179.000 176.870 -0.016 0.000 1.133 161 L CA 0.839 55.630 54.840 -0.082 0.000 0.816 161 L CB -0.497 41.476 42.059 -0.143 0.000 0.933 161 L HN 0.494 nan 8.230 nan 0.000 0.449 162 V N -2.932 116.992 119.914 0.015 0.000 2.488 162 V HA -0.160 3.958 4.120 -0.003 0.000 0.246 162 V C 2.155 178.286 176.094 0.062 0.000 1.046 162 V CA 1.627 63.957 62.300 0.051 0.000 1.053 162 V CB -0.999 30.856 31.823 0.053 0.000 0.679 162 V HN 0.472 nan 8.190 nan 0.000 0.458 163 N N 0.391 119.131 118.700 0.067 0.000 2.258 163 N HA -0.197 4.541 4.740 -0.003 0.000 0.187 163 N C 1.890 177.446 175.510 0.077 0.000 1.012 163 N CA 1.820 54.914 53.050 0.072 0.000 0.870 163 N CB -0.008 38.525 38.487 0.077 0.000 0.977 163 N HN 0.638 nan 8.380 nan 0.000 0.434 164 L N 0.544 121.809 121.223 0.069 0.000 2.022 164 L HA 0.001 4.339 4.340 -0.003 0.000 0.204 164 L C 2.428 179.411 176.870 0.188 0.000 1.076 164 L CA 0.694 55.612 54.840 0.130 0.000 0.749 164 L CB -0.202 41.831 42.059 -0.044 0.000 0.903 164 L HN 0.152 nan 8.230 nan 0.000 0.439 165 M N -0.471 119.204 119.600 0.124 0.000 2.521 165 M HA -0.181 4.297 4.480 -0.003 0.000 0.260 165 M C 1.958 178.328 176.300 0.116 0.000 1.068 165 M CA 1.717 57.102 55.300 0.141 0.000 1.060 165 M CB -0.263 32.416 32.600 0.133 0.000 1.398 165 M HN 0.465 nan 8.290 nan 0.000 0.473 166 S N -1.580 114.175 115.700 0.092 0.000 2.497 166 S HA 0.094 4.562 4.470 -0.003 0.000 0.218 166 S C 1.131 175.741 174.600 0.017 0.000 1.023 166 S CA 0.007 58.236 58.200 0.049 0.000 0.913 166 S CB -0.209 63.013 63.200 0.036 0.000 0.800 166 S HN 0.547 nan 8.310 nan 0.000 0.505 167 N N -0.714 117.997 118.700 0.019 0.000 2.282 167 N HA 0.275 5.013 4.740 -0.003 0.000 0.185 167 N C -1.006 174.289 175.510 -0.358 0.000 1.099 167 N CA 0.087 53.050 53.050 -0.146 0.000 0.878 167 N CB 0.458 38.844 38.487 -0.169 0.000 0.993 167 N HN 0.349 nan 8.380 nan 0.000 0.481 168 Y N -0.257 120.096 120.300 0.088 0.000 2.634 168 Y HA 0.312 4.861 4.550 -0.003 0.000 0.340 168 Y C -0.751 175.198 175.900 0.082 0.000 1.058 168 Y CA -1.196 56.979 58.100 0.126 0.000 1.081 168 Y CB 1.271 39.916 38.460 0.307 0.000 1.295 168 Y HN -0.252 nan 8.280 nan 0.000 0.487 169 D N 1.013 121.531 120.400 0.198 0.000 2.514 169 D HA 0.251 4.889 4.640 -0.003 0.000 0.267 169 D C -0.948 175.367 176.300 0.024 0.000 1.165 169 D CA -0.123 53.925 54.000 0.080 0.000 0.958 169 D CB 0.458 41.264 40.800 0.010 0.000 0.992 169 D HN 0.266 nan 8.370 nan 0.000 0.506 170 V N 4.154 124.143 119.914 0.125 0.000 2.800 170 V HA -0.075 4.043 4.120 -0.003 0.000 0.299 170 V C -1.646 174.419 176.094 -0.049 0.000 1.151 170 V CA -0.177 62.205 62.300 0.137 0.000 1.297 170 V CB -0.067 31.916 31.823 0.267 0.000 0.835 170 V HN 0.456 nan 8.190 nan 0.000 0.484 171 P HA 0.302 nan 4.420 nan 0.000 0.280 171 P C 0.789 178.042 177.300 -0.078 0.000 1.272 171 P CA -0.609 62.343 63.100 -0.247 0.000 0.819 171 P CB 0.933 32.330 31.700 -0.503 0.000 1.122 172 E N 0.304 120.454 120.200 -0.083 0.000 2.077 172 E HA -0.193 4.155 4.350 -0.003 0.000 0.193 172 E C 1.503 178.094 176.600 -0.015 0.000 0.989 172 E CA 1.196 57.569 56.400 -0.044 0.000 0.800 172 E CB -0.099 29.526 29.700 -0.125 0.000 0.746 172 E HN 0.405 nan 8.360 nan 0.000 0.452 173 K N -0.174 120.202 120.400 -0.040 0.000 2.144 173 K HA -0.220 4.098 4.320 -0.003 0.000 0.209 173 K C 1.814 178.593 176.600 0.299 0.000 1.047 173 K CA 1.718 58.040 56.287 0.058 0.000 0.927 173 K CB -0.169 32.352 32.500 0.035 0.000 0.716 173 K HN 0.244 nan 8.250 nan 0.000 0.454 174 W N 0.008 121.345 121.300 0.062 0.000 2.480 174 W HA 0.134 4.792 4.660 -0.003 0.000 0.299 174 W C 2.408 179.087 176.519 0.267 0.000 1.187 174 W CA 0.371 57.800 57.345 0.141 0.000 1.347 174 W CB -1.024 28.528 29.460 0.153 0.000 1.121 174 W HN 0.050 nan 8.180 nan 0.000 0.533 175 A N 0.199 123.284 122.820 0.441 0.000 2.178 175 A HA -0.150 4.169 4.320 -0.003 0.000 0.218 175 A C 2.071 179.894 177.584 0.398 0.000 1.157 175 A CA 1.538 53.783 52.037 0.346 0.000 0.689 175 A CB -0.706 18.419 19.000 0.209 0.000 0.787 175 A HN 0.303 nan 8.150 nan 0.000 0.465 176 R N -1.827 118.883 120.500 0.350 0.000 2.093 176 R HA -0.017 4.321 4.340 -0.003 0.000 0.224 176 R C 1.810 178.429 176.300 0.531 0.000 1.101 176 R CA 1.222 57.538 56.100 0.360 0.000 0.979 176 R CB -0.275 30.029 30.300 0.006 0.000 0.877 176 R HN 0.550 nan 8.270 nan 0.000 0.441 177 F N 0.058 120.185 119.950 0.296 0.000 2.025 177 F HA -0.200 4.325 4.527 -0.003 0.000 0.291 177 F C 1.570 177.395 175.800 0.040 0.000 1.150 177 F CA 1.457 59.520 58.000 0.105 0.000 1.166 177 F CB -0.493 38.414 39.000 -0.156 0.000 0.995 177 F HN -0.058 nan 8.300 nan 0.000 0.474 178 Y N 0.646 121.313 120.300 0.612 0.000 2.298 178 Y HA -0.255 4.293 4.550 -0.003 0.000 0.287 178 Y C 2.659 178.772 175.900 0.355 0.000 1.164 178 Y CA 1.826 60.199 58.100 0.456 0.000 1.229 178 Y CB -1.467 37.224 38.460 0.384 0.000 0.977 178 Y HN 0.142 nan 8.280 nan 0.000 0.538 179 T N -0.482 114.351 114.554 0.465 0.000 2.668 179 T HA -0.139 4.209 4.350 -0.003 0.000 0.262 179 T C 2.204 177.120 174.700 0.361 0.000 1.045 179 T CA 1.441 63.793 62.100 0.421 0.000 1.152 179 T CB -0.579 68.514 68.868 0.375 0.000 0.864 179 T HN 0.412 nan 8.240 nan 0.000 0.419 180 A N 0.946 123.985 122.820 0.365 0.000 2.121 180 A HA -0.037 4.281 4.320 -0.003 0.000 0.218 180 A C 2.014 179.520 177.584 -0.130 0.000 1.154 180 A CA 1.185 53.307 52.037 0.143 0.000 0.679 180 A CB -0.422 18.497 19.000 -0.135 0.000 0.795 180 A HN 0.536 nan 8.150 nan 0.000 0.458 181 E N -0.818 119.242 120.200 -0.233 0.000 2.435 181 E HA 0.006 4.354 4.350 -0.003 0.000 0.195 181 E C 1.531 177.839 176.600 -0.488 0.000 1.029 181 E CA 0.377 56.523 56.400 -0.423 0.000 0.865 181 E CB 0.132 29.659 29.700 -0.288 0.000 0.833 181 E HN 0.427 nan 8.360 nan 0.000 0.510 182 V N 0.070 119.889 119.914 -0.158 0.000 2.426 182 V HA -0.162 3.956 4.120 -0.003 0.000 0.242 182 V C 2.191 178.210 176.094 -0.125 0.000 1.036 182 V CA 0.813 63.031 62.300 -0.137 0.000 1.044 182 V CB 0.244 32.111 31.823 0.073 0.000 0.688 182 V HN 0.102 nan 8.190 nan 0.000 0.462 183 V N 0.329 120.266 119.914 0.039 0.000 2.324 183 V HA -0.323 3.795 4.120 -0.003 0.000 0.250 183 V C 2.297 178.401 176.094 0.017 0.000 1.060 183 V CA 2.151 64.532 62.300 0.134 0.000 1.042 183 V CB -0.779 31.146 31.823 0.169 0.000 0.650 183 V HN 0.434 nan 8.190 nan 0.000 0.450 184 L N 0.264 121.387 121.223 -0.167 0.000 2.027 184 L HA -0.075 4.263 4.340 -0.003 0.000 0.206 184 L C 2.601 179.137 176.870 -0.557 0.000 1.074 184 L CA 1.561 56.240 54.840 -0.269 0.000 0.745 184 L CB -0.766 41.156 42.059 -0.228 0.000 0.898 184 L HN 0.351 nan 8.230 nan 0.000 0.433 185 A N -0.788 121.404 122.820 -1.047 0.000 2.248 185 A HA -0.015 4.303 4.320 -0.003 0.000 0.210 185 A C 2.107 179.517 177.584 -0.291 0.000 1.174 185 A CA 0.974 52.551 52.037 -0.767 0.000 0.750 185 A CB -0.367 18.246 19.000 -0.646 0.000 0.780 185 A HN 0.385 nan 8.150 nan 0.000 0.478 186 L N -2.036 119.021 121.223 -0.276 0.000 2.349 186 L HA 0.050 4.388 4.340 -0.003 0.000 0.200 186 L C 2.007 178.530 176.870 -0.579 0.000 1.064 186 L CA 0.925 55.532 54.840 -0.388 0.000 0.821 186 L CB -0.161 41.697 42.059 -0.335 0.000 1.027 186 L HN 0.283 nan 8.230 nan 0.000 0.476 187 D N 0.221 120.488 120.400 -0.222 0.000 2.351 187 D HA -0.120 4.518 4.640 -0.003 0.000 0.216 187 D C 1.888 178.203 176.300 0.025 0.000 0.968 187 D CA 0.957 54.947 54.000 -0.018 0.000 0.899 187 D CB 0.376 41.287 40.800 0.186 0.000 0.907 187 D HN 0.304 nan 8.370 nan 0.000 0.514 188 A N 0.202 123.022 122.820 -0.001 0.000 1.825 188 A HA -0.071 4.247 4.320 -0.003 0.000 0.214 188 A C 2.231 179.873 177.584 0.097 0.000 1.206 188 A CA 0.952 53.057 52.037 0.113 0.000 0.609 188 A CB -0.741 18.384 19.000 0.209 0.000 0.851 188 A HN 0.322 nan 8.150 nan 0.000 0.445 189 I N -0.551 120.040 120.570 0.036 0.000 2.916 189 I HA -0.199 3.969 4.170 -0.003 0.000 0.267 189 I C 2.035 178.286 176.117 0.222 0.000 1.263 189 I CA 0.897 62.268 61.300 0.118 0.000 1.471 189 I CB -0.481 37.604 38.000 0.142 0.000 1.089 189 I HN 0.494 nan 8.210 nan 0.000 0.468 190 H N -0.800 118.337 119.070 0.112 0.000 2.384 190 H HA 0.047 4.601 4.556 -0.003 0.000 0.300 190 H C 1.985 177.383 175.328 0.118 0.000 1.057 190 H CA 0.759 56.859 56.048 0.086 0.000 1.370 190 H CB 0.260 30.030 29.762 0.013 0.000 1.417 190 H HN 0.131 nan 8.280 nan 0.000 0.527 191 S N 0.324 116.171 115.700 0.245 0.000 2.634 191 S HA 0.082 4.550 4.470 -0.003 0.000 0.221 191 S C 1.437 176.145 174.600 0.179 0.000 0.952 191 S CA 0.007 58.317 58.200 0.182 0.000 0.930 191 S CB 0.206 63.498 63.200 0.155 0.000 0.780 191 S HN 0.341 nan 8.310 nan 0.000 0.498 192 M N 0.634 120.374 119.600 0.234 0.000 2.495 192 M HA 0.139 4.617 4.480 -0.003 0.000 0.237 192 M C 1.379 177.911 176.300 0.386 0.000 1.131 192 M CA 0.425 55.895 55.300 0.283 0.000 1.032 192 M CB 0.089 32.845 32.600 0.261 0.000 1.513 192 M HN 0.546 nan 8.290 nan 0.000 0.488 193 G N -0.004 108.958 108.800 0.271 0.000 2.253 193 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.209 193 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.209 193 G C 0.068 174.930 174.900 -0.064 0.000 0.997 193 G CA -0.326 44.799 45.100 0.042 0.000 0.640 193 G HN 0.381 nan 8.290 nan 0.000 0.496 194 F N 0.017 120.014 119.950 0.078 0.000 2.561 194 F HA 0.884 5.409 4.527 -0.003 0.000 0.312 194 F C 1.023 176.876 175.800 0.087 0.000 1.105 194 F CA -0.854 57.189 58.000 0.073 0.000 1.092 194 F CB 0.595 39.651 39.000 0.093 0.000 1.893 194 F HN 0.000 nan 8.300 nan 0.000 0.555 195 I N -0.454 120.331 120.570 0.358 0.000 2.735 195 I HA 0.046 4.215 4.170 -0.003 0.000 0.287 195 I C 0.046 176.285 176.117 0.203 0.000 1.452 195 I CA -0.477 60.952 61.300 0.215 0.000 1.061 195 I CB 2.086 40.138 38.000 0.086 0.000 1.383 195 I HN 0.586 nan 8.210 nan 0.000 0.425 196 H N 5.923 125.041 119.070 0.081 0.000 2.266 196 H HA 0.192 4.746 4.556 -0.003 0.000 0.309 196 H C 1.015 176.331 175.328 -0.019 0.000 1.054 196 H CA 2.434 58.481 56.048 -0.002 0.000 1.328 196 H CB 0.582 30.279 29.762 -0.109 0.000 1.407 196 H HN 0.652 nan 8.280 nan 0.000 0.508 197 R N -1.204 119.402 120.500 0.177 0.000 2.976 197 R HA -0.153 4.185 4.340 -0.003 0.000 0.357 197 R C -0.385 175.967 176.300 0.087 0.000 0.430 197 R CA 1.208 57.348 56.100 0.066 0.000 1.458 197 R CB -1.531 28.791 30.300 0.036 0.000 1.742 197 R HN 0.314 nan 8.270 nan 0.000 0.315 198 D N 1.630 122.160 120.400 0.216 0.000 2.505 198 D HA 0.332 4.970 4.640 -0.003 0.000 0.242 198 D C -0.905 175.350 176.300 -0.075 0.000 1.136 198 D CA -0.130 53.931 54.000 0.103 0.000 0.954 198 D CB 0.936 41.799 40.800 0.104 0.000 1.002 198 D HN 0.056 nan 8.370 nan 0.000 0.512 199 V N 4.665 124.475 119.914 -0.172 0.000 2.257 199 V HA 0.374 4.492 4.120 -0.003 0.000 0.269 199 V C 0.180 175.985 176.094 -0.481 0.000 1.040 199 V CA -0.686 61.389 62.300 -0.375 0.000 0.813 199 V CB 0.119 31.782 31.823 -0.266 0.000 1.065 199 V HN 0.354 nan 8.190 nan 0.000 0.457 200 K N 3.285 123.363 120.400 -0.537 0.000 2.466 200 K HA 0.704 5.022 4.320 -0.003 0.000 0.260 200 K C -2.745 173.491 176.600 -0.606 0.000 1.011 200 K CA -2.020 53.810 56.287 -0.762 0.000 0.871 200 K CB 1.978 34.212 32.500 -0.443 0.000 1.404 200 K HN -0.029 nan 8.250 nan 0.000 0.450 201 P HA -0.110 nan 4.420 nan 0.000 0.226 201 P C -0.027 177.152 177.300 -0.202 0.000 1.153 201 P CA 0.951 63.812 63.100 -0.398 0.000 0.777 201 P CB 0.079 31.659 31.700 -0.200 0.000 0.794 202 D N -0.759 119.556 120.400 -0.142 0.000 2.263 202 D HA -0.084 4.555 4.640 -0.003 0.000 0.208 202 D C 0.785 177.036 176.300 -0.082 0.000 0.971 202 D CA 0.956 54.915 54.000 -0.068 0.000 0.867 202 D CB -0.249 40.531 40.800 -0.033 0.000 0.929 202 D HN 0.196 nan 8.370 nan 0.000 0.492 203 N N -0.029 118.578 118.700 -0.155 0.000 2.214 203 N HA 0.119 4.857 4.740 -0.003 0.000 0.214 203 N C -0.202 175.208 175.510 -0.167 0.000 1.132 203 N CA 0.097 53.055 53.050 -0.154 0.000 0.856 203 N CB 0.551 38.909 38.487 -0.215 0.000 1.020 203 N HN 0.232 nan 8.380 nan 0.000 0.509 204 M N 1.109 120.616 119.600 -0.155 0.000 2.125 204 M HA 0.368 4.846 4.480 -0.003 0.000 0.321 204 M C -0.901 175.386 176.300 -0.022 0.000 0.983 204 M CA -0.562 54.671 55.300 -0.111 0.000 0.934 204 M CB 2.079 34.568 32.600 -0.183 0.000 1.542 204 M HN -0.315 nan 8.290 nan 0.000 0.424 205 L N 3.895 125.138 121.223 0.032 0.000 2.331 205 L HA 0.712 5.050 4.340 -0.003 0.000 0.268 205 L C -0.399 176.509 176.870 0.063 0.000 1.015 205 L CA -0.761 54.115 54.840 0.061 0.000 0.807 205 L CB 1.711 43.823 42.059 0.088 0.000 1.293 205 L HN 0.720 nan 8.230 nan 0.000 0.451 206 L N 1.525 122.762 121.223 0.023 0.000 2.372 206 L HA 0.318 4.656 4.340 -0.003 0.000 0.274 206 L C -0.504 176.350 176.870 -0.026 0.000 0.988 206 L CA -0.987 53.866 54.840 0.021 0.000 0.833 206 L CB 1.857 43.907 42.059 -0.014 0.000 1.236 206 L HN 0.582 nan 8.230 nan 0.000 0.410 207 D N 2.189 122.602 120.400 0.020 0.000 2.382 207 D HA -0.023 4.615 4.640 -0.003 0.000 0.240 207 D C 0.745 177.024 176.300 -0.035 0.000 1.146 207 D CA -0.576 53.422 54.000 -0.003 0.000 0.897 207 D CB 0.984 41.812 40.800 0.048 0.000 1.197 207 D HN 0.473 nan 8.370 nan 0.000 0.432 208 K N 0.099 120.474 120.400 -0.042 0.000 2.589 208 K HA -0.112 4.206 4.320 -0.003 0.000 0.195 208 K C 1.152 177.724 176.600 -0.045 0.000 1.042 208 K CA 0.908 57.167 56.287 -0.046 0.000 0.940 208 K CB -0.408 32.084 32.500 -0.015 0.000 0.776 208 K HN 0.201 nan 8.250 nan 0.000 0.487 209 S N -0.615 115.065 115.700 -0.035 0.000 2.517 209 S HA 0.247 4.715 4.470 -0.003 0.000 0.214 209 S C 1.461 175.910 174.600 -0.251 0.000 0.991 209 S CA 0.154 58.318 58.200 -0.060 0.000 0.906 209 S CB 0.351 63.608 63.200 0.095 0.000 0.789 209 S HN 0.708 nan 8.310 nan 0.000 0.513 210 G N 1.235 109.906 108.800 -0.214 0.000 2.258 210 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.233 210 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.233 210 G C 0.133 174.885 174.900 -0.246 0.000 1.006 210 G CA -0.100 44.825 45.100 -0.291 0.000 0.620 210 G HN 0.538 nan 8.290 nan 0.000 0.511 211 H N -0.146 118.954 119.070 0.051 0.000 2.408 211 H HA 0.652 5.206 4.556 -0.003 0.000 0.352 211 H C 0.543 175.991 175.328 0.201 0.000 1.607 211 H CA 0.685 56.838 56.048 0.174 0.000 1.445 211 H CB 1.026 30.882 29.762 0.157 0.000 1.664 211 H HN 0.497 nan 8.280 nan 0.000 0.605 212 L N -0.400 121.096 121.223 0.456 0.000 2.341 212 L HA 0.509 4.847 4.340 -0.003 0.000 0.267 212 L C -1.020 176.089 176.870 0.399 0.000 1.009 212 L CA -0.631 54.425 54.840 0.361 0.000 0.819 212 L CB 1.686 43.950 42.059 0.342 0.000 1.323 212 L HN 0.484 nan 8.230 nan 0.000 0.425 213 K N 3.659 124.220 120.400 0.268 0.000 2.512 213 K HA 0.596 4.914 4.320 -0.003 0.000 0.263 213 K C -1.685 175.016 176.600 0.168 0.000 0.966 213 K CA -0.790 55.656 56.287 0.265 0.000 0.851 213 K CB 2.448 35.063 32.500 0.192 0.000 1.395 213 K HN 0.512 nan 8.250 nan 0.000 0.440 214 L N 0.984 122.316 121.223 0.182 0.000 2.334 214 L HA 0.848 5.186 4.340 -0.003 0.000 0.272 214 L C -0.167 176.828 176.870 0.208 0.000 1.020 214 L CA -0.858 54.032 54.840 0.082 0.000 0.812 214 L CB 1.611 43.642 42.059 -0.045 0.000 1.264 214 L HN 0.771 nan 8.230 nan 0.000 0.439 215 A N 0.718 123.597 122.820 0.099 0.000 2.504 215 A HA 0.674 4.992 4.320 -0.003 0.000 0.285 215 A C -1.187 176.419 177.584 0.036 0.000 1.261 215 A CA -0.374 51.820 52.037 0.262 0.000 0.741 215 A CB 1.334 20.459 19.000 0.207 0.000 1.327 215 A HN 0.796 nan 8.150 nan 0.000 0.441 216 D N -2.059 118.469 120.400 0.214 0.000 5.167 216 D HA -0.162 4.476 4.640 -0.003 0.000 0.237 216 D C -0.889 175.381 176.300 -0.049 0.000 1.278 216 D CA 0.983 55.067 54.000 0.140 0.000 1.266 216 D CB -1.276 39.557 40.800 0.056 0.000 0.704 216 D HN 0.528 nan 8.370 nan 0.000 0.350 217 F N 1.939 121.898 119.950 0.015 0.000 2.815 217 F HA 0.393 4.918 4.527 -0.003 0.000 0.323 217 F C 2.050 177.814 175.800 -0.061 0.000 1.151 217 F CA -0.189 57.717 58.000 -0.158 0.000 1.191 217 F CB 0.767 39.670 39.000 -0.162 0.000 1.069 217 F HN 0.427 nan 8.300 nan 0.000 0.514 218 G N 0.690 109.607 108.800 0.194 0.000 2.491 218 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.218 218 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.218 218 G C 1.749 176.744 174.900 0.158 0.000 1.180 218 G CA 1.838 47.118 45.100 0.301 0.000 0.774 218 G HN 0.369 nan 8.290 nan 0.000 0.562 219 T N -0.958 113.611 114.554 0.024 0.000 2.977 219 T HA -0.056 4.292 4.350 -0.003 0.000 0.271 219 T C 1.534 176.245 174.700 0.018 0.000 1.105 219 T CA 0.615 62.720 62.100 0.008 0.000 1.116 219 T CB -0.919 67.947 68.868 -0.004 0.000 0.878 219 T HN 0.237 nan 8.240 nan 0.000 0.509 220 C N 1.289 120.579 119.300 -0.016 0.000 2.865 220 C HA 0.515 4.973 4.460 -0.003 0.000 0.365 220 C C 0.454 175.557 174.990 0.189 0.000 1.330 220 C CA -0.527 58.535 59.018 0.074 0.000 2.106 220 C CB -0.491 27.306 27.740 0.095 0.000 2.590 220 C HN 0.783 nan 8.230 nan 0.000 0.754 221 M N 0.715 120.486 119.600 0.285 0.000 2.431 221 M HA 0.357 4.835 4.480 -0.003 0.000 0.213 221 M C -0.447 175.851 176.300 -0.004 0.000 0.955 221 M CA -0.125 55.264 55.300 0.149 0.000 0.844 221 M CB 0.443 33.078 32.600 0.058 0.000 2.440 221 M HN 0.757 nan 8.290 nan 0.000 0.434 222 K N 4.652 124.891 120.400 -0.267 0.000 2.511 222 K HA 0.291 4.610 4.320 -0.003 0.000 0.280 222 K C -0.345 176.092 176.600 -0.272 0.000 1.008 222 K CA 0.474 56.431 56.287 -0.550 0.000 1.050 222 K CB -0.130 31.976 32.500 -0.656 0.000 0.889 222 K HN 0.794 nan 8.250 nan 0.000 0.484 223 M N 3.064 122.529 119.600 -0.226 0.000 2.243 223 M HA 0.077 4.555 4.480 -0.003 0.000 0.341 223 M C 1.307 177.513 176.300 -0.158 0.000 1.130 223 M CA -0.405 54.794 55.300 -0.167 0.000 1.162 223 M CB 0.694 33.217 32.600 -0.129 0.000 1.497 223 M HN 1.005 nan 8.290 nan 0.000 0.456 224 N N 2.620 121.231 118.700 -0.147 0.000 2.250 224 N HA 0.053 4.791 4.740 -0.003 0.000 0.256 224 N C 0.805 176.272 175.510 -0.073 0.000 1.302 224 N CA 0.712 53.699 53.050 -0.105 0.000 0.894 224 N CB -0.074 38.361 38.487 -0.086 0.000 1.067 224 N HN 0.575 nan 8.380 nan 0.000 0.487 225 K N -0.577 119.797 120.400 -0.043 0.000 2.057 225 K HA -0.149 4.169 4.320 -0.003 0.000 0.206 225 K C 1.810 178.401 176.600 -0.015 0.000 1.050 225 K CA 1.961 58.231 56.287 -0.027 0.000 0.935 225 K CB -1.307 31.184 32.500 -0.016 0.000 0.715 225 K HN 0.887 nan 8.250 nan 0.000 0.439 226 E N -1.702 118.497 120.200 -0.001 0.000 2.489 226 E HA 0.253 4.601 4.350 -0.003 0.000 0.193 226 E C 1.175 177.777 176.600 0.004 0.000 1.057 226 E CA 0.497 56.907 56.400 0.015 0.000 0.866 226 E CB 0.173 29.900 29.700 0.045 0.000 0.916 226 E HN 0.517 nan 8.360 nan 0.000 0.500 227 G N 0.495 109.276 108.800 -0.032 0.000 2.201 227 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.212 227 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.212 227 G C 0.350 175.190 174.900 -0.100 0.000 0.994 227 G CA 0.269 45.337 45.100 -0.054 0.000 0.644 227 G HN 0.117 nan 8.290 nan 0.000 0.508 228 M N -0.365 119.148 119.600 -0.144 0.000 2.474 228 M HA 0.804 5.282 4.480 -0.003 0.000 0.238 228 M C 0.260 176.280 176.300 -0.466 0.000 1.111 228 M CA -0.648 54.461 55.300 -0.318 0.000 1.025 228 M CB 1.173 33.512 32.600 -0.434 0.000 1.348 228 M HN 0.121 nan 8.290 nan 0.000 0.579 229 V N 0.127 119.567 119.914 -0.790 0.000 3.000 229 V HA 0.412 4.530 4.120 -0.003 0.000 0.300 229 V C -0.891 174.670 176.094 -0.890 0.000 1.251 229 V CA -0.870 61.020 62.300 -0.683 0.000 0.972 229 V CB 2.725 34.249 31.823 -0.498 0.000 1.065 229 V HN 0.769 nan 8.190 nan 0.000 0.431 230 R N 2.127 122.321 120.500 -0.510 0.000 2.338 230 R HA 0.796 5.134 4.340 -0.003 0.000 0.317 230 R C -1.239 174.916 176.300 -0.242 0.000 0.968 230 R CA -0.171 55.764 56.100 -0.276 0.000 0.849 230 R CB 1.330 31.644 30.300 0.023 0.000 1.128 230 R HN 0.863 nan 8.270 nan 0.000 0.448 231 C N 4.172 123.327 119.300 -0.242 0.000 3.050 231 C HA 0.283 4.741 4.460 -0.003 0.000 0.416 231 C C -1.451 173.496 174.990 -0.071 0.000 0.994 231 C CA -0.707 58.216 59.018 -0.157 0.000 1.222 231 C CB 0.798 28.424 27.740 -0.190 0.000 1.612 231 C HN 0.986 nan 8.230 nan 0.000 0.550 232 D N 3.882 124.263 120.400 -0.031 0.000 3.058 232 D HA 0.338 4.976 4.640 -0.003 0.000 0.272 232 D C 0.126 176.425 176.300 -0.002 0.000 1.350 232 D CA -0.032 53.963 54.000 -0.009 0.000 0.863 232 D CB 0.510 41.301 40.800 -0.015 0.000 1.064 232 D HN 0.722 nan 8.370 nan 0.000 0.488 233 T N -2.366 112.197 114.554 0.015 0.000 2.952 233 T HA 0.717 5.065 4.350 -0.003 0.000 0.305 233 T C -0.252 174.464 174.700 0.026 0.000 1.064 233 T CA -1.164 60.943 62.100 0.012 0.000 1.008 233 T CB 1.799 70.672 68.868 0.009 0.000 1.078 233 T HN 0.137 nan 8.240 nan 0.000 0.459 234 A N 2.318 125.138 122.820 -0.000 0.000 2.354 234 A HA 0.781 5.099 4.320 -0.003 0.000 0.269 234 A C -0.087 177.501 177.584 0.007 0.000 1.109 234 A CA -0.607 51.420 52.037 -0.016 0.000 0.800 234 A CB 0.168 19.135 19.000 -0.055 0.000 1.045 234 A HN 1.230 nan 8.150 nan 0.000 0.489 235 V N 0.195 120.110 119.914 0.001 0.000 2.851 235 V HA 0.866 4.984 4.120 -0.003 0.000 0.307 235 V C 0.237 176.342 176.094 0.017 0.000 1.129 235 V CA -0.047 62.260 62.300 0.012 0.000 0.932 235 V CB 0.842 32.677 31.823 0.020 0.000 1.024 235 V HN 2.471 nan 8.190 nan 0.000 0.426 236 G N 1.806 110.624 108.800 0.031 0.000 2.629 236 G HA2 0.085 4.043 3.960 -0.003 0.000 0.686 236 G HA3 0.085 4.043 3.960 -0.003 0.000 0.686 236 G C -0.426 174.524 174.900 0.082 0.000 1.232 236 G CA -0.421 44.711 45.100 0.052 0.000 0.803 236 G HN 0.989 nan 8.290 nan 0.000 0.638 237 T N 2.586 117.200 114.554 0.101 0.000 2.946 237 T HA 0.348 4.696 4.350 -0.003 0.000 0.312 237 T C -0.847 173.946 174.700 0.156 0.000 1.066 237 T CA 0.749 62.923 62.100 0.124 0.000 1.138 237 T CB 1.001 69.973 68.868 0.174 0.000 1.014 237 T HN 0.417 nan 8.240 nan 0.000 0.544 238 P HA 0.077 nan 4.420 nan 0.000 0.236 238 P C 0.986 178.333 177.300 0.079 0.000 1.177 238 P CA 0.374 63.516 63.100 0.071 0.000 0.773 238 P CB 0.290 31.876 31.700 -0.190 0.000 0.878 239 D N -1.301 119.121 120.400 0.035 0.000 2.162 239 D HA -0.066 4.572 4.640 -0.003 0.000 0.203 239 D C 0.677 176.965 176.300 -0.021 0.000 0.967 239 D CA 1.222 55.184 54.000 -0.063 0.000 0.840 239 D CB 0.063 40.678 40.800 -0.308 0.000 0.972 239 D HN 0.241 nan 8.370 nan 0.000 0.482 240 Y N 0.568 121.014 120.300 0.242 0.000 2.493 240 Y HA 0.286 4.834 4.550 -0.003 0.000 0.275 240 Y C 0.891 176.992 175.900 0.336 0.000 1.183 240 Y CA -0.401 57.878 58.100 0.298 0.000 1.258 240 Y CB 0.269 38.830 38.460 0.169 0.000 1.108 240 Y HN -0.093 nan 8.280 nan 0.000 0.521 241 I N 0.800 121.577 120.570 0.346 0.000 2.634 241 I HA 0.061 4.229 4.170 -0.003 0.000 0.284 241 I C 0.297 176.300 176.117 -0.189 0.000 1.124 241 I CA 0.026 61.395 61.300 0.115 0.000 1.417 241 I CB 0.622 38.685 38.000 0.104 0.000 1.396 241 I HN 0.072 nan 8.210 nan 0.000 0.571 242 S N 8.154 123.587 115.700 -0.446 0.000 2.589 242 S HA 0.160 4.628 4.470 -0.003 0.000 0.265 242 S C -1.862 172.187 174.600 -0.918 0.000 1.342 242 S CA -0.881 56.729 58.200 -0.983 0.000 1.005 242 S CB 0.506 63.346 63.200 -0.599 0.000 0.909 242 S HN 0.567 nan 8.310 nan 0.000 0.555 243 P HA 0.001 nan 4.420 nan 0.000 0.230 243 P C 1.352 178.414 177.300 -0.397 0.000 1.168 243 P CA 0.399 63.091 63.100 -0.680 0.000 0.793 243 P CB 0.072 31.368 31.700 -0.674 0.000 0.851 244 E N 0.149 120.129 120.200 -0.368 0.000 2.072 244 E HA -0.059 4.289 4.350 -0.003 0.000 0.190 244 E C 1.802 178.284 176.600 -0.197 0.000 0.982 244 E CA 1.121 57.401 56.400 -0.199 0.000 0.803 244 E CB -1.372 28.257 29.700 -0.118 0.000 0.755 244 E HN 0.029 nan 8.360 nan 0.000 0.453 245 V N 1.454 121.128 119.914 -0.400 0.000 2.626 245 V HA -0.195 3.923 4.120 -0.003 0.000 0.252 245 V C 2.334 178.299 176.094 -0.215 0.000 1.067 245 V CA 1.350 63.403 62.300 -0.412 0.000 1.081 245 V CB -0.516 30.983 31.823 -0.540 0.000 0.686 245 V HN 0.163 nan 8.190 nan 0.000 0.468 246 L N 1.502 122.562 121.223 -0.272 0.000 2.013 246 L HA 0.059 4.397 4.340 -0.003 0.000 0.204 246 L C 2.528 179.253 176.870 -0.241 0.000 1.081 246 L CA 2.681 57.338 54.840 -0.305 0.000 0.751 246 L CB -1.072 40.749 42.059 -0.396 0.000 0.901 246 L HN 0.201 nan 8.230 nan 0.000 0.440 247 K N -0.254 120.023 120.400 -0.204 0.000 2.589 247 K HA -0.057 4.261 4.320 -0.003 0.000 0.195 247 K C 2.052 178.608 176.600 -0.074 0.000 1.040 247 K CA 1.316 57.521 56.287 -0.136 0.000 0.950 247 K CB -1.678 30.756 32.500 -0.110 0.000 0.781 247 K HN 0.778 nan 8.250 nan 0.000 0.486 248 S N -0.250 115.421 115.700 -0.047 0.000 2.388 248 S HA -0.128 4.340 4.470 -0.003 0.000 0.223 248 S C 1.355 175.947 174.600 -0.014 0.000 1.034 248 S CA 0.618 58.827 58.200 0.015 0.000 0.963 248 S CB -0.380 62.899 63.200 0.133 0.000 0.827 248 S HN 0.712 nan 8.310 nan 0.000 0.481 249 Q N 2.036 121.809 119.800 -0.045 0.000 3.186 249 Q HA 0.160 4.498 4.340 -0.003 0.000 0.346 249 Q C 0.491 176.462 176.000 -0.048 0.000 1.137 249 Q CA 0.707 56.477 55.803 -0.055 0.000 1.199 249 Q CB -1.523 27.154 28.738 -0.102 0.000 0.986 249 Q HN 0.921 nan 8.270 nan 0.000 0.426 250 G N 2.526 111.308 108.800 -0.029 0.000 2.531 250 G HA2 0.064 4.022 3.960 -0.003 0.000 0.283 250 G HA3 0.064 4.022 3.960 -0.003 0.000 0.283 250 G C 0.041 174.925 174.900 -0.026 0.000 1.068 250 G CA -0.072 45.012 45.100 -0.027 0.000 1.273 250 G HN 1.322 nan 8.290 nan 0.000 0.532 251 G N 0.112 108.900 108.800 -0.019 0.000 2.361 251 G HA2 0.518 4.477 3.960 -0.003 0.000 0.299 251 G HA3 0.518 4.477 3.960 -0.003 0.000 0.299 251 G C -0.602 174.294 174.900 -0.007 0.000 1.544 251 G CA -0.274 44.816 45.100 -0.016 0.000 0.860 251 G HN 0.348 nan 8.290 nan 0.000 0.610 252 D N 1.043 121.438 120.400 -0.007 0.000 2.542 252 D HA 0.281 4.919 4.640 -0.003 0.000 0.242 252 D C 1.193 177.509 176.300 0.027 0.000 1.207 252 D CA 0.880 54.880 54.000 0.001 0.000 1.172 252 D CB 0.193 40.983 40.800 -0.016 0.000 1.126 252 D HN 0.693 nan 8.370 nan 0.000 0.500 253 G N 0.989 109.803 108.800 0.023 0.000 2.380 253 G HA2 0.240 4.198 3.960 -0.003 0.000 0.262 253 G HA3 0.240 4.198 3.960 -0.003 0.000 0.262 253 G C -0.876 174.026 174.900 0.004 0.000 1.243 253 G CA -0.324 44.799 45.100 0.039 0.000 0.865 253 G HN 0.421 nan 8.290 nan 0.000 0.513 254 Y N 3.504 123.721 120.300 -0.139 0.000 2.325 254 Y HA 0.426 4.974 4.550 -0.003 0.000 0.336 254 Y C -1.166 174.665 175.900 -0.116 0.000 1.130 254 Y CA -1.226 56.745 58.100 -0.214 0.000 1.264 254 Y CB 0.717 39.106 38.460 -0.118 0.000 1.128 254 Y HN 0.718 nan 8.280 nan 0.000 0.469 255 Y N 2.238 122.419 120.300 -0.199 0.000 2.562 255 Y HA 0.973 5.521 4.550 -0.003 0.000 0.343 255 Y C 0.429 176.203 175.900 -0.209 0.000 1.025 255 Y CA -1.039 56.976 58.100 -0.142 0.000 1.082 255 Y CB 1.124 39.519 38.460 -0.109 0.000 1.264 255 Y HN 0.510 nan 8.280 nan 0.000 0.478 256 G N 1.093 109.937 108.800 0.073 0.000 2.829 256 G HA2 0.352 4.310 3.960 -0.003 0.000 0.173 256 G HA3 0.352 4.310 3.960 -0.003 0.000 0.173 256 G C -0.113 174.754 174.900 -0.055 0.000 1.476 256 G CA -1.050 44.038 45.100 -0.021 0.000 1.072 256 G HN 0.751 nan 8.290 nan 0.000 0.577 257 R N -0.325 120.062 120.500 -0.188 0.000 2.393 257 R HA 0.313 4.651 4.340 -0.003 0.000 0.244 257 R C 1.176 177.202 176.300 -0.457 0.000 0.920 257 R CA 0.144 55.993 56.100 -0.419 0.000 1.076 257 R CB 0.245 30.017 30.300 -0.880 0.000 1.119 257 R HN 0.367 nan 8.270 nan 0.000 0.524 258 E N 0.568 120.677 120.200 -0.151 0.000 2.463 258 E HA -0.135 4.213 4.350 -0.003 0.000 0.201 258 E C 1.206 177.821 176.600 0.025 0.000 1.045 258 E CA 1.117 57.548 56.400 0.052 0.000 0.872 258 E CB -0.213 29.605 29.700 0.197 0.000 0.797 258 E HN 0.633 nan 8.360 nan 0.000 0.538 259 C N -0.809 118.419 119.300 -0.119 0.000 2.539 259 C HA 0.129 4.587 4.460 -0.003 0.000 0.268 259 C C 1.553 176.488 174.990 -0.091 0.000 1.395 259 C CA -0.355 58.574 59.018 -0.148 0.000 1.757 259 C CB -0.082 27.443 27.740 -0.358 0.000 1.851 259 C HN 0.120 nan 8.230 nan 0.000 0.545 260 D N 0.246 120.548 120.400 -0.164 0.000 2.240 260 D HA 0.009 4.647 4.640 -0.003 0.000 0.206 260 D C 1.903 178.200 176.300 -0.006 0.000 0.963 260 D CA 0.896 54.822 54.000 -0.125 0.000 0.863 260 D CB -0.378 40.302 40.800 -0.200 0.000 0.973 260 D HN 0.750 nan 8.370 nan 0.000 0.501 261 W N 0.783 122.068 121.300 -0.025 0.000 2.379 261 W HA -0.138 4.521 4.660 -0.003 0.000 0.307 261 W C 2.372 178.696 176.519 -0.326 0.000 1.200 261 W CA -0.101 57.085 57.345 -0.265 0.000 1.297 261 W CB -0.353 29.023 29.460 -0.140 0.000 1.140 261 W HN 0.065 nan 8.180 nan 0.000 0.507 262 W N 1.610 122.944 121.300 0.057 0.000 2.335 262 W HA -0.222 4.436 4.660 -0.003 0.000 0.311 262 W C 1.853 178.424 176.519 0.087 0.000 1.213 262 W CA 2.130 59.523 57.345 0.081 0.000 1.274 262 W CB -1.123 28.377 29.460 0.068 0.000 1.148 262 W HN -0.246 nan 8.180 nan 0.000 0.498 263 S N 1.005 116.999 115.700 0.489 0.000 2.402 263 S HA -0.198 4.271 4.470 -0.003 0.000 0.233 263 S C 1.923 176.642 174.600 0.198 0.000 1.030 263 S CA 1.717 60.149 58.200 0.387 0.000 1.003 263 S CB -0.628 62.705 63.200 0.222 0.000 0.813 263 S HN 0.170 nan 8.310 nan 0.000 0.477 264 V N 1.293 121.256 119.914 0.082 0.000 2.427 264 V HA -0.101 4.017 4.120 -0.003 0.000 0.248 264 V C 2.527 178.726 176.094 0.175 0.000 1.051 264 V CA 1.799 64.168 62.300 0.114 0.000 1.048 264 V CB -1.259 30.555 31.823 -0.015 0.000 0.666 264 V HN 0.586 nan 8.190 nan 0.000 0.456 265 G N -0.286 108.566 108.800 0.086 0.000 2.418 265 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.217 265 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.217 265 G C 1.584 176.536 174.900 0.086 0.000 1.158 265 G CA 1.120 46.358 45.100 0.230 0.000 0.771 265 G HN 0.406 nan 8.290 nan 0.000 0.545 266 V N 0.404 120.317 119.914 -0.002 0.000 2.867 266 V HA -0.080 4.038 4.120 -0.003 0.000 0.260 266 V C 2.136 178.475 176.094 0.409 0.000 1.099 266 V CA 1.472 63.811 62.300 0.064 0.000 1.122 266 V CB -0.536 31.371 31.823 0.139 0.000 0.708 266 V HN 0.431 nan 8.190 nan 0.000 0.490 267 F N -0.310 119.801 119.950 0.269 0.000 2.317 267 F HA 0.167 4.692 4.527 -0.003 0.000 0.290 267 F C 1.865 177.785 175.800 0.200 0.000 1.075 267 F CA 0.826 58.980 58.000 0.258 0.000 1.380 267 F CB -0.263 38.787 39.000 0.083 0.000 1.093 267 F HN 0.012 nan 8.300 nan 0.000 0.524 268 L N -0.147 121.006 121.223 -0.117 0.000 2.353 268 L HA -0.221 4.117 4.340 -0.003 0.000 0.220 268 L C 1.838 178.676 176.870 -0.055 0.000 1.133 268 L CA 1.642 56.348 54.840 -0.223 0.000 0.798 268 L CB -0.716 41.270 42.059 -0.121 0.000 0.922 268 L HN 0.355 nan 8.230 nan 0.000 0.445 269 Y N 0.824 121.091 120.300 -0.054 0.000 2.266 269 Y HA -0.173 4.375 4.550 -0.003 0.000 0.294 269 Y C 2.581 178.479 175.900 -0.004 0.000 1.127 269 Y CA 1.672 59.757 58.100 -0.026 0.000 1.140 269 Y CB -0.083 38.318 38.460 -0.098 0.000 1.071 269 Y HN 0.263 nan 8.280 nan 0.000 0.525 270 E N -0.133 120.263 120.200 0.326 0.000 2.273 270 E HA -0.241 4.107 4.350 -0.003 0.000 0.198 270 E C 1.909 178.592 176.600 0.138 0.000 1.002 270 E CA 1.498 58.051 56.400 0.255 0.000 0.828 270 E CB -0.196 29.709 29.700 0.342 0.000 0.747 270 E HN 0.554 nan 8.360 nan 0.000 0.491 271 M N -0.355 119.281 119.600 0.059 0.000 2.287 271 M HA 0.003 4.481 4.480 -0.003 0.000 0.266 271 M C 1.681 177.976 176.300 -0.009 0.000 1.079 271 M CA 0.911 56.222 55.300 0.018 0.000 1.146 271 M CB 0.285 32.822 32.600 -0.105 0.000 1.374 271 M HN 0.206 nan 8.290 nan 0.000 0.435 272 L N -1.003 120.176 121.223 -0.073 0.000 2.585 272 L HA 0.077 4.415 4.340 -0.003 0.000 0.226 272 L C 1.322 178.101 176.870 -0.150 0.000 1.113 272 L CA -0.166 54.617 54.840 -0.096 0.000 0.876 272 L CB 0.209 42.208 42.059 -0.100 0.000 1.072 272 L HN 0.110 nan 8.230 nan 0.000 0.468 273 V N -2.383 117.413 119.914 -0.198 0.000 3.473 273 V HA 0.449 4.567 4.120 -0.003 0.000 0.253 273 V C 1.547 177.596 176.094 -0.075 0.000 1.340 273 V CA 0.574 62.753 62.300 -0.201 0.000 1.103 273 V CB 0.601 32.150 31.823 -0.455 0.000 0.881 273 V HN 0.381 nan 8.190 nan 0.000 0.451 274 G N 0.504 109.288 108.800 -0.027 0.000 2.279 274 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.223 274 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.223 274 G C -0.130 174.778 174.900 0.013 0.000 1.015 274 G CA 0.235 45.339 45.100 0.007 0.000 0.621 274 G HN 0.486 nan 8.290 nan 0.000 0.506 275 D N 0.659 121.076 120.400 0.027 0.000 2.414 275 D HA 0.611 5.249 4.640 -0.003 0.000 0.241 275 D C 0.806 177.159 176.300 0.088 0.000 1.008 275 D CA 0.543 54.544 54.000 0.001 0.000 1.001 275 D CB 1.250 42.032 40.800 -0.030 0.000 1.277 275 D HN 0.366 nan 8.370 nan 0.000 0.538 276 T N -2.202 112.338 114.554 -0.023 0.000 2.849 276 T HA 0.331 4.679 4.350 -0.003 0.000 0.284 276 T C -1.917 172.643 174.700 -0.232 0.000 1.004 276 T CA -1.149 60.895 62.100 -0.093 0.000 1.021 276 T CB 1.240 69.993 68.868 -0.192 0.000 1.013 276 T HN 0.061 nan 8.240 nan 0.000 0.527 277 P HA 0.211 nan 4.420 nan 0.000 0.230 277 P C -0.034 176.689 177.300 -0.963 0.000 1.168 277 P CA 0.351 62.660 63.100 -1.319 0.000 0.793 277 P CB 0.037 30.434 31.700 -2.171 0.000 0.851 278 F N -1.993 117.865 119.950 -0.154 0.000 2.879 278 F HA 0.290 4.815 4.527 -0.003 0.000 0.354 278 F C 0.459 176.278 175.800 0.033 0.000 1.291 278 F CA -1.670 56.307 58.000 -0.039 0.000 1.238 278 F CB -0.867 38.142 39.000 0.015 0.000 1.005 278 F HN -0.183 nan 8.300 nan 0.000 0.508 279 Y N 2.067 122.369 120.300 0.004 0.000 2.457 279 Y HA 0.579 5.127 4.550 -0.003 0.000 0.341 279 Y C 0.073 175.982 175.900 0.016 0.000 1.240 279 Y CA -0.992 57.106 58.100 -0.004 0.000 1.437 279 Y CB 0.696 39.141 38.460 -0.024 0.000 1.328 279 Y HN 0.292 nan 8.280 nan 0.000 0.588 280 A N 3.983 126.290 122.820 -0.856 0.000 2.586 280 A HA 0.224 4.542 4.320 -0.003 0.000 0.296 280 A C 0.352 177.500 177.584 -0.728 0.000 1.040 280 A CA -0.228 51.417 52.037 -0.654 0.000 0.701 280 A CB 0.116 18.962 19.000 -0.257 0.000 1.277 280 A HN 0.755 nan 8.150 nan 0.000 0.413 281 D N 0.993 121.098 120.400 -0.492 0.000 2.170 281 D HA -0.141 4.497 4.640 -0.003 0.000 0.193 281 D C 0.727 176.909 176.300 -0.196 0.000 1.004 281 D CA 2.205 56.032 54.000 -0.288 0.000 0.860 281 D CB -0.368 40.337 40.800 -0.157 0.000 0.931 281 D HN 0.414 nan 8.370 nan 0.000 0.448 282 S N -0.468 115.126 115.700 -0.178 0.000 2.549 282 S HA 0.519 4.987 4.470 -0.003 0.000 0.297 282 S C 1.658 176.167 174.600 -0.151 0.000 1.115 282 S CA -0.185 57.939 58.200 -0.126 0.000 1.059 282 S CB 1.851 64.996 63.200 -0.091 0.000 1.046 282 S HN 0.371 nan 8.310 nan 0.000 0.506 283 L N 2.170 123.308 121.223 -0.143 0.000 2.129 283 L HA -0.005 4.333 4.340 -0.003 0.000 0.212 283 L C 2.169 178.862 176.870 -0.294 0.000 1.087 283 L CA 2.532 57.240 54.840 -0.220 0.000 0.757 283 L CB -1.466 40.503 42.059 -0.149 0.000 0.896 283 L HN 0.728 nan 8.230 nan 0.000 0.434 284 V N -1.039 118.799 119.914 -0.126 0.000 3.660 284 V HA 0.372 4.490 4.120 -0.003 0.000 0.276 284 V C 2.233 178.321 176.094 -0.009 0.000 1.317 284 V CA 1.434 63.728 62.300 -0.011 0.000 1.097 284 V CB 0.051 31.896 31.823 0.036 0.000 0.863 284 V HN 0.578 nan 8.190 nan 0.000 0.438 285 G N -0.401 108.355 108.800 -0.072 0.000 2.492 285 G HA2 -0.084 3.874 3.960 -0.003 0.000 0.214 285 G HA3 -0.084 3.874 3.960 -0.003 0.000 0.214 285 G C 1.417 176.279 174.900 -0.063 0.000 1.147 285 G CA 1.155 46.215 45.100 -0.067 0.000 0.809 285 G HN 0.456 nan 8.290 nan 0.000 0.533 286 T N -0.250 114.238 114.554 -0.111 0.000 3.067 286 T HA 0.075 4.423 4.350 -0.003 0.000 0.261 286 T C 1.716 176.423 174.700 0.012 0.000 1.110 286 T CA 0.287 62.346 62.100 -0.067 0.000 1.113 286 T CB -0.199 68.602 68.868 -0.112 0.000 0.917 286 T HN 0.462 nan 8.240 nan 0.000 0.499 287 Y N 0.494 120.773 120.300 -0.034 0.000 2.365 287 Y HA -0.006 4.542 4.550 -0.003 0.000 0.293 287 Y C 2.807 178.662 175.900 -0.075 0.000 1.119 287 Y CA -0.041 58.023 58.100 -0.060 0.000 1.203 287 Y CB 0.317 38.744 38.460 -0.055 0.000 1.026 287 Y HN 0.156 nan 8.280 nan 0.000 0.549 288 S N -0.259 115.502 115.700 0.102 0.000 2.436 288 S HA -0.094 4.374 4.470 -0.003 0.000 0.228 288 S C 1.805 176.412 174.600 0.012 0.000 1.014 288 S CA 0.569 58.790 58.200 0.036 0.000 0.950 288 S CB -0.018 63.196 63.200 0.023 0.000 0.784 288 S HN 0.280 nan 8.310 nan 0.000 0.504 289 K N 1.656 122.071 120.400 0.025 0.000 2.097 289 K HA 0.085 4.403 4.320 -0.003 0.000 0.206 289 K C 1.874 178.406 176.600 -0.112 0.000 1.049 289 K CA 0.859 57.175 56.287 0.049 0.000 0.933 289 K CB -0.535 32.066 32.500 0.167 0.000 0.717 289 K HN 0.390 nan 8.250 nan 0.000 0.442 290 I N 1.070 121.486 120.570 -0.258 0.000 2.202 290 I HA -0.251 3.917 4.170 -0.003 0.000 0.242 290 I C 2.488 178.493 176.117 -0.187 0.000 1.091 290 I CA 0.976 61.959 61.300 -0.530 0.000 1.368 290 I CB -0.236 37.563 38.000 -0.334 0.000 1.058 290 I HN 0.126 nan 8.210 nan 0.000 0.410 291 M N 0.373 119.917 119.600 -0.092 0.000 2.065 291 M HA -0.222 4.256 4.480 -0.003 0.000 0.259 291 M C 0.869 177.158 176.300 -0.018 0.000 1.069 291 M CA 1.881 57.157 55.300 -0.039 0.000 1.110 291 M CB -1.423 31.147 32.600 -0.049 0.000 1.328 291 M HN 0.266 nan 8.290 nan 0.000 0.405 292 N N 0.813 119.492 118.700 -0.035 0.000 2.652 292 N HA -0.034 4.704 4.740 -0.003 0.000 0.259 292 N C 1.217 176.705 175.510 -0.036 0.000 1.240 292 N CA -0.207 52.811 53.050 -0.055 0.000 0.951 292 N CB -0.260 38.215 38.487 -0.020 0.000 1.281 292 N HN 0.448 nan 8.380 nan 0.000 0.507 293 H N 0.313 119.386 119.070 0.004 0.000 2.353 293 H HA -0.119 4.435 4.556 -0.003 0.000 0.300 293 H C 1.593 177.000 175.328 0.132 0.000 1.090 293 H CA 1.009 57.114 56.048 0.096 0.000 1.327 293 H CB -0.061 29.802 29.762 0.169 0.000 1.383 293 H HN 0.211 nan 8.280 nan 0.000 0.508 294 K N 0.931 121.129 120.400 -0.337 0.000 2.366 294 K HA -0.171 4.147 4.320 -0.003 0.000 0.202 294 K C 0.505 177.099 176.600 -0.010 0.000 1.045 294 K CA 1.709 57.924 56.287 -0.120 0.000 0.934 294 K CB 0.064 32.455 32.500 -0.181 0.000 0.746 294 K HN 0.388 nan 8.250 nan 0.000 0.470 295 N N -1.879 116.822 118.700 0.000 0.000 2.266 295 N HA -0.042 4.696 4.740 -0.003 0.000 0.217 295 N C 1.096 176.640 175.510 0.058 0.000 1.211 295 N CA 0.392 53.457 53.050 0.025 0.000 0.881 295 N CB 0.887 39.376 38.487 0.003 0.000 1.153 295 N HN 0.093 nan 8.380 nan 0.000 0.489 296 S N -0.067 115.693 115.700 0.100 0.000 2.503 296 S HA 0.196 4.664 4.470 -0.003 0.000 0.215 296 S C 0.546 175.230 174.600 0.141 0.000 1.003 296 S CA -0.453 57.824 58.200 0.128 0.000 0.910 296 S CB 0.129 63.424 63.200 0.158 0.000 0.790 296 S HN 0.158 nan 8.310 nan 0.000 0.514 297 L N 3.436 124.760 121.223 0.169 0.000 2.455 297 L HA 0.358 4.696 4.340 -0.003 0.000 0.272 297 L C -0.917 175.880 176.870 -0.122 0.000 1.174 297 L CA 0.587 55.414 54.840 -0.021 0.000 0.869 297 L CB 0.613 42.678 42.059 0.011 0.000 1.130 297 L HN 0.517 nan 8.230 nan 0.000 0.474 298 T N 1.189 115.594 114.554 -0.249 0.000 3.393 298 T HA 0.333 4.681 4.350 -0.003 0.000 0.359 298 T C -0.753 173.866 174.700 -0.135 0.000 1.380 298 T CA -0.717 61.295 62.100 -0.147 0.000 1.132 298 T CB 0.511 69.374 68.868 -0.008 0.000 1.284 298 T HN 0.221 nan 8.240 nan 0.000 0.477 299 F N 3.182 123.206 119.950 0.124 0.000 2.384 299 F HA 0.562 5.087 4.527 -0.003 0.000 0.338 299 F C -0.796 175.026 175.800 0.037 0.000 1.103 299 F CA -1.583 56.464 58.000 0.079 0.000 1.157 299 F CB 0.274 39.285 39.000 0.018 0.000 1.167 299 F HN 0.445 nan 8.300 nan 0.000 0.529 300 P HA -0.034 nan 4.420 nan 0.000 0.291 300 P C 0.082 177.430 177.300 0.080 0.000 1.287 300 P CA -0.044 63.117 63.100 0.103 0.000 0.767 300 P CB 0.612 32.350 31.700 0.064 0.000 1.290 301 D N -1.504 118.923 120.400 0.045 0.000 2.363 301 D HA -0.052 4.586 4.640 -0.003 0.000 0.220 301 D C 0.854 177.157 176.300 0.006 0.000 0.994 301 D CA 0.974 54.989 54.000 0.026 0.000 0.890 301 D CB -0.745 40.065 40.800 0.017 0.000 0.906 301 D HN 0.472 nan 8.370 nan 0.000 0.530 302 D N -0.723 119.678 120.400 0.003 0.000 2.856 302 D HA 0.137 4.775 4.640 -0.003 0.000 0.242 302 D C 0.946 177.219 176.300 -0.044 0.000 1.226 302 D CA 0.483 54.470 54.000 -0.021 0.000 0.855 302 D CB -1.880 38.905 40.800 -0.024 0.000 1.065 302 D HN 0.462 nan 8.370 nan 0.000 0.462 303 N N -0.109 118.564 118.700 -0.046 0.000 2.952 303 N HA 0.279 5.017 4.740 -0.003 0.000 0.289 303 N C 1.103 176.559 175.510 -0.091 0.000 1.407 303 N CA 0.832 53.831 53.050 -0.085 0.000 1.061 303 N CB -1.409 37.036 38.487 -0.070 0.000 1.397 303 N HN 0.765 nan 8.380 nan 0.000 0.568 304 D N -0.009 120.339 120.400 -0.087 0.000 2.344 304 D HA 0.315 4.953 4.640 -0.003 0.000 0.242 304 D C 0.219 176.453 176.300 -0.109 0.000 1.159 304 D CA -0.003 53.945 54.000 -0.088 0.000 0.859 304 D CB -0.208 40.547 40.800 -0.076 0.000 0.925 304 D HN 0.587 nan 8.370 nan 0.000 0.510 305 I N 2.350 122.836 120.570 -0.141 0.000 2.330 305 I HA 0.171 4.339 4.170 -0.003 0.000 0.286 305 I C 0.814 176.828 176.117 -0.173 0.000 1.025 305 I CA -0.645 60.546 61.300 -0.181 0.000 1.197 305 I CB 0.743 38.563 38.000 -0.301 0.000 1.358 305 I HN 0.253 nan 8.210 nan 0.000 0.467 306 S N 4.872 120.496 115.700 -0.126 0.000 2.561 306 S HA -0.003 4.465 4.470 -0.003 0.000 0.294 306 S C 1.564 176.098 174.600 -0.110 0.000 1.294 306 S CA 0.370 58.505 58.200 -0.108 0.000 1.055 306 S CB 0.836 63.975 63.200 -0.102 0.000 0.819 306 S HN 0.757 nan 8.310 nan 0.000 0.503 307 K N 2.574 122.919 120.400 -0.093 0.000 2.077 307 K HA -0.219 4.099 4.320 -0.003 0.000 0.213 307 K C 1.558 178.124 176.600 -0.057 0.000 1.051 307 K CA 2.346 58.584 56.287 -0.081 0.000 0.929 307 K CB -1.533 30.936 32.500 -0.052 0.000 0.715 307 K HN 0.960 nan 8.250 nan 0.000 0.451 308 E N -0.601 119.590 120.200 -0.015 0.000 2.445 308 E HA 0.432 4.780 4.350 -0.003 0.000 0.189 308 E C 1.549 178.186 176.600 0.061 0.000 1.069 308 E CA 0.492 56.922 56.400 0.049 0.000 0.871 308 E CB 0.482 30.234 29.700 0.087 0.000 0.991 308 E HN 0.564 nan 8.360 nan 0.000 0.481 309 A N 1.150 123.989 122.820 0.031 0.000 1.970 309 A HA 0.188 4.506 4.320 -0.003 0.000 0.204 309 A C 2.265 179.732 177.584 -0.194 0.000 1.325 309 A CA 0.899 52.929 52.037 -0.012 0.000 0.767 309 A CB -0.634 18.489 19.000 0.205 0.000 0.949 309 A HN 0.215 nan 8.150 nan 0.000 0.481 310 K N 0.815 121.071 120.400 -0.239 0.000 2.211 310 K HA -0.163 4.155 4.320 -0.003 0.000 0.204 310 K C 1.655 178.203 176.600 -0.087 0.000 1.047 310 K CA 1.905 57.972 56.287 -0.367 0.000 0.935 310 K CB -1.141 30.892 32.500 -0.778 0.000 0.728 310 K HN 0.634 nan 8.250 nan 0.000 0.452 311 N N -0.072 118.578 118.700 -0.082 0.000 2.416 311 N HA -0.006 4.732 4.740 -0.003 0.000 0.177 311 N C 1.708 177.232 175.510 0.022 0.000 1.036 311 N CA 0.900 53.955 53.050 0.008 0.000 0.901 311 N CB 0.091 38.609 38.487 0.052 0.000 0.976 311 N HN 0.517 nan 8.380 nan 0.000 0.444 312 L N 0.559 121.668 121.223 -0.189 0.000 2.102 312 L HA 0.043 4.381 4.340 -0.003 0.000 0.202 312 L C 2.209 178.901 176.870 -0.296 0.000 1.076 312 L CA 0.465 55.073 54.840 -0.387 0.000 0.761 312 L CB -0.305 41.132 42.059 -1.037 0.000 0.921 312 L HN 0.055 nan 8.230 nan 0.000 0.444 313 I N -0.021 120.450 120.570 -0.165 0.000 2.236 313 I HA -0.407 3.761 4.170 -0.003 0.000 0.249 313 I C 2.293 178.446 176.117 0.059 0.000 1.102 313 I CA 1.448 62.763 61.300 0.025 0.000 1.365 313 I CB -0.509 37.628 38.000 0.229 0.000 1.051 313 I HN 0.455 nan 8.210 nan 0.000 0.420 314 C N 0.511 119.866 119.300 0.091 0.000 2.576 314 C HA 0.195 4.654 4.460 -0.003 0.000 0.267 314 C C 2.611 177.645 174.990 0.074 0.000 1.364 314 C CA 0.566 59.650 59.018 0.109 0.000 1.723 314 C CB -1.163 26.672 27.740 0.159 0.000 1.778 314 C HN 0.552 nan 8.230 nan 0.000 0.572 315 A N -1.326 121.492 122.820 -0.005 0.000 2.115 315 A HA 0.267 4.585 4.320 -0.003 0.000 0.211 315 A C 1.663 179.277 177.584 0.050 0.000 1.169 315 A CA 0.499 52.521 52.037 -0.025 0.000 0.787 315 A CB -0.348 18.579 19.000 -0.123 0.000 0.858 315 A HN 0.519 nan 8.150 nan 0.000 0.474 316 F N -0.203 119.786 119.950 0.065 0.000 2.188 316 F HA 0.119 4.644 4.527 -0.003 0.000 0.289 316 F C 0.328 176.155 175.800 0.044 0.000 1.082 316 F CA -0.078 57.968 58.000 0.077 0.000 1.282 316 F CB 0.175 39.196 39.000 0.035 0.000 1.060 316 F HN -0.045 nan 8.300 nan 0.000 0.493 317 L N 2.160 123.431 121.223 0.080 0.000 2.451 317 L HA 0.186 4.524 4.340 -0.003 0.000 0.272 317 L C 0.181 177.123 176.870 0.120 0.000 1.258 317 L CA 0.921 55.631 54.840 -0.216 0.000 1.132 317 L CB -1.610 40.247 42.059 -0.337 0.000 1.361 317 L HN 0.104 nan 8.230 nan 0.000 0.438 318 T N -0.197 114.540 114.554 0.305 0.000 2.722 318 T HA 0.193 4.541 4.350 -0.003 0.000 0.314 318 T C -0.869 174.034 174.700 0.338 0.000 1.675 318 T CA -0.817 61.490 62.100 0.346 0.000 1.003 318 T CB 1.029 70.064 68.868 0.279 0.000 1.602 318 T HN 0.268 nan 8.240 nan 0.000 0.496 319 D N 1.178 121.806 120.400 0.380 0.000 2.515 319 D HA 0.060 4.698 4.640 -0.003 0.000 0.230 319 D C 1.653 178.074 176.300 0.202 0.000 1.181 319 D CA 0.376 54.535 54.000 0.265 0.000 0.875 319 D CB 0.622 41.554 40.800 0.220 0.000 1.213 319 D HN 0.625 nan 8.370 nan 0.000 0.478 320 R N 1.619 122.206 120.500 0.145 0.000 2.115 320 R HA -0.082 4.256 4.340 -0.003 0.000 0.226 320 R C 1.351 177.740 176.300 0.148 0.000 1.100 320 R CA 0.836 57.022 56.100 0.144 0.000 0.980 320 R CB -0.363 29.993 30.300 0.094 0.000 0.875 320 R HN 0.458 nan 8.270 nan 0.000 0.445 321 E N 1.560 121.835 120.200 0.124 0.000 2.418 321 E HA -0.064 4.284 4.350 -0.003 0.000 0.197 321 E C 1.558 178.228 176.600 0.116 0.000 1.026 321 E CA 0.945 57.411 56.400 0.111 0.000 0.862 321 E CB 0.069 29.822 29.700 0.088 0.000 0.799 321 E HN 0.349 nan 8.360 nan 0.000 0.518 322 V N 0.566 120.561 119.914 0.135 0.000 3.263 322 V HA 0.031 4.149 4.120 -0.003 0.000 0.248 322 V C 1.493 177.679 176.094 0.154 0.000 1.145 322 V CA -0.058 62.321 62.300 0.130 0.000 1.107 322 V CB -0.386 31.518 31.823 0.135 0.000 0.797 322 V HN 0.122 nan 8.190 nan 0.000 0.467 323 R N 1.921 122.542 120.500 0.203 0.000 2.486 323 R HA 0.004 4.342 4.340 -0.003 0.000 0.303 323 R C -0.058 176.397 176.300 0.258 0.000 0.958 323 R CA -0.347 55.913 56.100 0.267 0.000 1.077 323 R CB 0.022 30.529 30.300 0.346 0.000 0.921 323 R HN 0.249 nan 8.270 nan 0.000 0.406 324 L N 5.734 127.089 121.223 0.220 0.000 2.706 324 L HA 0.009 4.347 4.340 -0.003 0.000 0.282 324 L C 1.173 178.151 176.870 0.180 0.000 1.219 324 L CA 2.255 57.175 54.840 0.135 0.000 0.935 324 L CB 0.238 42.264 42.059 -0.055 0.000 1.204 324 L HN 0.976 nan 8.230 nan 0.000 0.491 325 G N 3.944 112.786 108.800 0.071 0.000 2.195 325 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.224 325 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.224 325 G C 1.204 176.288 174.900 0.306 0.000 0.990 325 G CA 0.508 45.625 45.100 0.029 0.000 0.639 325 G HN 0.949 nan 8.290 nan 0.000 0.514 326 R N 0.653 121.305 120.500 0.254 0.000 2.105 326 R HA -0.024 4.314 4.340 -0.003 0.000 0.239 326 R C 1.016 177.416 176.300 0.167 0.000 1.135 326 R CA 1.776 58.010 56.100 0.222 0.000 0.967 326 R CB -0.473 29.930 30.300 0.173 0.000 0.861 326 R HN 0.425 nan 8.270 nan 0.000 0.442 327 N N 0.341 119.118 118.700 0.128 0.000 2.610 327 N HA 0.267 5.005 4.740 -0.003 0.000 0.309 327 N C -1.137 174.424 175.510 0.085 0.000 1.536 327 N CA 0.124 53.230 53.050 0.094 0.000 0.954 327 N CB 1.606 40.132 38.487 0.065 0.000 1.310 327 N HN 0.523 nan 8.380 nan 0.000 0.502 328 G N -0.333 108.541 108.800 0.123 0.000 2.801 328 G HA2 -0.163 3.795 3.960 -0.003 0.000 0.648 328 G HA3 -0.163 3.795 3.960 -0.003 0.000 0.648 328 G C 0.391 175.362 174.900 0.117 0.000 1.415 328 G CA -0.567 44.598 45.100 0.109 0.000 0.887 328 G HN 0.200 nan 8.290 nan 0.000 0.627 329 V N -0.903 119.115 119.914 0.174 0.000 3.241 329 V HA 0.080 4.198 4.120 -0.003 0.000 0.269 329 V C 1.732 177.796 176.094 -0.050 0.000 1.151 329 V CA 2.406 64.802 62.300 0.160 0.000 1.158 329 V CB -0.017 31.997 31.823 0.317 0.000 0.764 329 V HN 0.670 nan 8.190 nan 0.000 0.508 330 E N 1.832 122.002 120.200 -0.051 0.000 2.086 330 E HA -0.125 4.223 4.350 -0.003 0.000 0.190 330 E C 2.176 178.686 176.600 -0.150 0.000 0.975 330 E CA 1.444 57.768 56.400 -0.127 0.000 0.813 330 E CB -0.138 29.515 29.700 -0.078 0.000 0.768 330 E HN 1.034 nan 8.360 nan 0.000 0.457 331 E N 0.498 120.642 120.200 -0.092 0.000 2.515 331 E HA -0.053 4.295 4.350 -0.003 0.000 0.201 331 E C 1.799 178.344 176.600 -0.092 0.000 1.071 331 E CA 0.331 56.681 56.400 -0.082 0.000 0.880 331 E CB -0.130 29.539 29.700 -0.051 0.000 0.828 331 E HN 0.224 nan 8.360 nan 0.000 0.540 332 I N 0.679 121.165 120.570 -0.140 0.000 2.429 332 I HA -0.112 4.056 4.170 -0.003 0.000 0.247 332 I C 2.007 178.056 176.117 -0.113 0.000 1.099 332 I CA 0.551 61.787 61.300 -0.107 0.000 1.422 332 I CB 0.087 37.937 38.000 -0.250 0.000 1.112 332 I HN 0.022 nan 8.210 nan 0.000 0.430 333 K N 0.664 120.815 120.400 -0.415 0.000 2.360 333 K HA -0.087 4.232 4.320 -0.003 0.000 0.201 333 K C 1.645 178.102 176.600 -0.238 0.000 1.046 333 K CA 0.903 56.688 56.287 -0.837 0.000 0.945 333 K CB -0.001 31.654 32.500 -1.409 0.000 0.750 333 K HN 0.255 nan 8.250 nan 0.000 0.464 334 R N -0.051 120.408 120.500 -0.068 0.000 2.334 334 R HA 0.040 4.378 4.340 -0.003 0.000 0.220 334 R C 0.320 176.747 176.300 0.211 0.000 0.917 334 R CA -0.133 56.004 56.100 0.061 0.000 1.073 334 R CB -0.022 30.266 30.300 -0.019 0.000 1.056 334 R HN 0.186 nan 8.270 nan 0.000 0.506 335 H N 1.359 120.605 119.070 0.293 0.000 2.815 335 H HA -0.024 4.530 4.556 -0.003 0.000 0.350 335 H C 1.090 176.593 175.328 0.292 0.000 1.080 335 H CA -0.050 56.167 56.048 0.281 0.000 1.433 335 H CB 1.076 31.032 29.762 0.323 0.000 1.432 335 H HN -0.057 nan 8.280 nan 0.000 0.592 336 L N 3.368 124.921 121.223 0.550 0.000 2.642 336 L HA -0.049 4.290 4.340 -0.003 0.000 0.236 336 L C 1.836 178.838 176.870 0.219 0.000 1.169 336 L CA 0.943 55.967 54.840 0.306 0.000 0.851 336 L CB -1.112 41.061 42.059 0.191 0.000 0.968 336 L HN 0.363 nan 8.230 nan 0.000 0.453 337 F N -0.412 119.536 119.950 -0.002 0.000 2.714 337 F HA 0.246 4.771 4.527 -0.003 0.000 0.294 337 F C 1.266 176.787 175.800 -0.466 0.000 1.120 337 F CA -0.031 57.743 58.000 -0.378 0.000 1.398 337 F CB 0.171 38.704 39.000 -0.778 0.000 1.120 337 F HN -0.018 nan 8.300 nan 0.000 0.589 338 F N 0.762 120.796 119.950 0.140 0.000 2.639 338 F HA 0.262 4.787 4.527 -0.003 0.000 0.300 338 F C 0.830 176.497 175.800 -0.221 0.000 1.109 338 F CA -0.430 57.552 58.000 -0.031 0.000 1.335 338 F CB -0.449 38.721 39.000 0.283 0.000 1.014 338 F HN -0.331 nan 8.300 nan 0.000 0.537 339 K N 3.180 123.543 120.400 -0.061 0.000 2.350 339 K HA 0.189 4.507 4.320 -0.003 0.000 0.279 339 K C -0.526 175.915 176.600 -0.265 0.000 1.027 339 K CA 0.287 56.503 56.287 -0.118 0.000 0.969 339 K CB 0.162 32.623 32.500 -0.066 0.000 0.954 339 K HN 0.672 nan 8.250 nan 0.000 0.474 340 N N 1.353 119.880 118.700 -0.289 0.000 4.059 340 N HA 0.022 4.760 4.740 -0.003 0.000 0.212 340 N C -1.292 174.060 175.510 -0.264 0.000 1.159 340 N CA -0.757 52.097 53.050 -0.326 0.000 0.967 340 N CB 0.240 38.423 38.487 -0.507 0.000 1.589 340 N HN 0.228 nan 8.380 nan 0.000 0.549 341 D N 0.051 120.344 120.400 -0.178 0.000 2.336 341 D HA -0.060 4.578 4.640 -0.003 0.000 0.229 341 D C 0.885 177.130 176.300 -0.091 0.000 1.061 341 D CA 0.377 54.314 54.000 -0.106 0.000 0.875 341 D CB 0.194 40.955 40.800 -0.065 0.000 0.904 341 D HN 0.446 nan 8.370 nan 0.000 0.525 342 Q N -0.039 119.652 119.800 -0.182 0.000 2.396 342 Q HA 0.104 4.442 4.340 -0.003 0.000 0.209 342 Q C 0.460 176.516 176.000 0.093 0.000 0.906 342 Q CA 0.324 56.090 55.803 -0.060 0.000 0.927 342 Q CB 0.392 29.105 28.738 -0.043 0.000 1.069 342 Q HN 0.563 nan 8.270 nan 0.000 0.523 343 W N -1.643 119.637 121.300 -0.034 0.000 3.027 343 W HA 0.685 5.343 4.660 -0.003 0.000 0.363 343 W C -1.682 174.802 176.519 -0.057 0.000 1.029 343 W CA -0.792 56.520 57.345 -0.055 0.000 1.062 343 W CB 0.137 29.535 29.460 -0.103 0.000 1.483 343 W HN -0.117 nan 8.180 nan 0.000 0.553 344 A N -0.240 122.807 122.820 0.379 0.000 2.464 344 A HA 0.804 5.122 4.320 -0.003 0.000 0.268 344 A C -0.313 177.516 177.584 0.409 0.000 1.244 344 A CA -0.461 51.819 52.037 0.404 0.000 0.871 344 A CB 0.741 19.944 19.000 0.337 0.000 1.400 344 A HN 0.674 nan 8.150 nan 0.000 0.455 345 W N -0.049 121.400 121.300 0.249 0.000 2.480 345 W HA 0.060 4.718 4.660 -0.003 0.000 0.299 345 W C 2.141 178.670 176.519 0.017 0.000 1.187 345 W CA 1.116 58.533 57.345 0.122 0.000 1.347 345 W CB 0.011 29.524 29.460 0.088 0.000 1.121 345 W HN 0.758 nan 8.180 nan 0.000 0.533 346 E N -0.667 119.691 120.200 0.263 0.000 2.515 346 E HA -0.099 4.249 4.350 -0.003 0.000 0.201 346 E C 1.210 177.840 176.600 0.049 0.000 1.071 346 E CA 1.212 57.697 56.400 0.142 0.000 0.880 346 E CB -0.823 28.948 29.700 0.118 0.000 0.828 346 E HN 0.177 nan 8.360 nan 0.000 0.540 347 T N 0.119 114.685 114.554 0.021 0.000 3.044 347 T HA 0.141 4.489 4.350 -0.003 0.000 0.260 347 T C 1.222 175.814 174.700 -0.180 0.000 1.019 347 T CA -0.329 61.744 62.100 -0.045 0.000 0.921 347 T CB -0.040 68.840 68.868 0.020 0.000 1.053 347 T HN 0.013 nan 8.240 nan 0.000 0.533 348 L N 1.934 122.984 121.223 -0.289 0.000 1.961 348 L HA 0.186 4.524 4.340 -0.003 0.000 0.210 348 L C 2.321 178.918 176.870 -0.456 0.000 1.072 348 L CA 1.870 56.355 54.840 -0.592 0.000 0.749 348 L CB -0.410 41.172 42.059 -0.794 0.000 0.889 348 L HN 0.087 nan 8.230 nan 0.000 0.432 349 R N -0.811 119.488 120.500 -0.335 0.000 2.339 349 R HA -0.104 4.234 4.340 -0.003 0.000 0.199 349 R C 1.243 177.179 176.300 -0.607 0.000 1.018 349 R CA 0.644 56.418 56.100 -0.544 0.000 1.036 349 R CB -0.144 29.792 30.300 -0.606 0.000 0.899 349 R HN 0.478 nan 8.270 nan 0.000 0.473 350 D N -0.202 119.987 120.400 -0.351 0.000 2.183 350 D HA -0.084 4.554 4.640 -0.003 0.000 0.205 350 D C 1.311 177.533 176.300 -0.130 0.000 0.962 350 D CA 1.122 54.992 54.000 -0.216 0.000 0.849 350 D CB -0.190 40.534 40.800 -0.126 0.000 0.978 350 D HN 0.292 nan 8.370 nan 0.000 0.488 351 T N -1.162 113.329 114.554 -0.105 0.000 2.895 351 T HA 0.077 4.425 4.350 -0.003 0.000 0.386 351 T C 0.525 175.365 174.700 0.233 0.000 1.112 351 T CA -0.571 61.559 62.100 0.051 0.000 1.070 351 T CB 0.628 69.525 68.868 0.047 0.000 1.319 351 T HN -0.131 nan 8.240 nan 0.000 0.519 352 V N 0.680 120.733 119.914 0.231 0.000 2.513 352 V HA 0.692 4.810 4.120 -0.003 0.000 0.299 352 V C 0.675 176.791 176.094 0.037 0.000 1.035 352 V CA -0.490 61.905 62.300 0.158 0.000 0.889 352 V CB 0.427 32.283 31.823 0.054 0.000 0.988 352 V HN 1.369 nan 8.190 nan 0.000 0.440 353 A N 7.676 130.322 122.820 -0.291 0.000 2.552 353 A HA 0.316 4.635 4.320 -0.003 0.000 0.241 353 A C -1.624 175.554 177.584 -0.676 0.000 1.103 353 A CA 0.346 52.000 52.037 -0.638 0.000 0.789 353 A CB -0.563 18.026 19.000 -0.685 0.000 1.050 353 A HN 0.840 nan 8.150 nan 0.000 0.515 354 P HA 0.178 nan 4.420 nan 0.000 0.224 354 P C -0.335 176.496 177.300 -0.781 0.000 1.159 354 P CA 0.430 62.962 63.100 -0.946 0.000 0.824 354 P CB 0.290 31.036 31.700 -1.589 0.000 0.833 355 V N 0.532 119.970 119.914 -0.794 0.000 2.569 355 V HA 0.261 4.379 4.120 -0.003 0.000 0.301 355 V C -0.621 175.251 176.094 -0.369 0.000 1.044 355 V CA -0.793 61.174 62.300 -0.554 0.000 0.874 355 V CB 2.781 34.152 31.823 -0.754 0.000 1.002 355 V HN -0.328 nan 8.190 nan 0.000 0.424 356 V N 7.215 126.983 119.914 -0.243 0.000 2.370 356 V HA 0.427 4.545 4.120 -0.003 0.000 0.283 356 V C -2.056 173.968 176.094 -0.116 0.000 1.023 356 V CA -1.820 60.367 62.300 -0.187 0.000 0.857 356 V CB 1.892 33.622 31.823 -0.156 0.000 0.985 356 V HN 0.794 nan 8.190 nan 0.000 0.443 357 P HA 0.079 nan 4.420 nan 0.000 0.262 357 P C -0.725 176.546 177.300 -0.048 0.000 1.182 357 P CA 0.018 63.071 63.100 -0.080 0.000 0.761 357 P CB 0.321 31.963 31.700 -0.097 0.000 0.795 358 D N 3.235 123.618 120.400 -0.027 0.000 2.428 358 D HA 0.296 4.935 4.640 -0.003 0.000 0.221 358 D C -0.673 175.623 176.300 -0.007 0.000 1.123 358 D CA -0.070 53.925 54.000 -0.009 0.000 0.869 358 D CB 0.077 40.881 40.800 0.007 0.000 1.032 358 D HN 0.198 nan 8.370 nan 0.000 0.506 359 L N 1.580 122.802 121.223 -0.001 0.000 2.333 359 L HA 0.414 4.752 4.340 -0.003 0.000 0.269 359 L C 1.439 178.322 176.870 0.022 0.000 1.010 359 L CA -0.643 54.205 54.840 0.014 0.000 0.818 359 L CB 2.027 44.098 42.059 0.020 0.000 1.306 359 L HN 0.246 nan 8.230 nan 0.000 0.430 360 S N -0.947 114.771 115.700 0.030 0.000 2.545 360 S HA 0.212 4.680 4.470 -0.003 0.000 0.232 360 S C 0.569 175.188 174.600 0.032 0.000 1.070 360 S CA 0.357 58.573 58.200 0.028 0.000 0.923 360 S CB 0.350 63.566 63.200 0.027 0.000 0.806 360 S HN 0.730 nan 8.310 nan 0.000 0.506 361 S N 0.135 115.861 115.700 0.043 0.000 2.705 361 S HA 0.435 4.903 4.470 -0.003 0.000 0.280 361 S C -0.405 174.233 174.600 0.063 0.000 1.174 361 S CA -0.446 57.781 58.200 0.044 0.000 0.823 361 S CB 0.593 63.815 63.200 0.037 0.000 1.162 361 S HN -0.007 nan 8.310 nan 0.000 0.487 362 D N 0.873 121.307 120.400 0.056 0.000 2.311 362 D HA -0.125 4.513 4.640 -0.003 0.000 0.204 362 D C 1.241 177.602 176.300 0.102 0.000 1.000 362 D CA 2.136 56.178 54.000 0.070 0.000 0.910 362 D CB -0.378 40.448 40.800 0.043 0.000 0.900 362 D HN 0.733 nan 8.370 nan 0.000 0.463 363 I N -2.312 118.311 120.570 0.087 0.000 3.064 363 I HA 0.178 4.346 4.170 -0.003 0.000 0.323 363 I C -0.758 175.425 176.117 0.109 0.000 1.501 363 I CA -0.669 60.682 61.300 0.085 0.000 0.890 363 I CB 0.574 38.559 38.000 -0.024 0.000 1.602 363 I HN -0.401 nan 8.210 nan 0.000 0.586 364 D N 3.459 123.937 120.400 0.131 0.000 2.346 364 D HA 0.012 4.650 4.640 -0.003 0.000 0.267 364 D C 1.143 177.529 176.300 0.143 0.000 1.320 364 D CA 0.484 54.547 54.000 0.106 0.000 0.951 364 D CB 0.989 41.831 40.800 0.069 0.000 1.079 364 D HN 0.489 nan 8.370 nan 0.000 0.509 365 T N 0.373 115.020 114.554 0.156 0.000 3.341 365 T HA 0.089 4.437 4.350 -0.003 0.000 0.234 365 T C 1.433 176.206 174.700 0.122 0.000 0.890 365 T CA 0.002 62.228 62.100 0.209 0.000 0.952 365 T CB -0.372 68.682 68.868 0.310 0.000 1.146 365 T HN 0.196 nan 8.240 nan 0.000 0.591 366 S N 1.722 117.447 115.700 0.042 0.000 2.406 366 S HA -0.085 4.383 4.470 -0.003 0.000 0.228 366 S C 1.456 176.048 174.600 -0.013 0.000 1.020 366 S CA 0.458 58.671 58.200 0.022 0.000 0.965 366 S CB -0.620 62.584 63.200 0.008 0.000 0.798 366 S HN 0.600 nan 8.310 nan 0.000 0.488 367 N N 0.718 119.344 118.700 -0.124 0.000 2.515 367 N HA 0.293 5.031 4.740 -0.003 0.000 0.191 367 N C -0.999 174.398 175.510 -0.189 0.000 1.182 367 N CA 0.279 53.201 53.050 -0.213 0.000 0.879 367 N CB -0.078 38.181 38.487 -0.380 0.000 0.984 367 N HN 0.318 nan 8.380 nan 0.000 0.453 368 F N -0.077 119.911 119.950 0.063 0.000 2.577 368 F HA 0.430 4.955 4.527 -0.003 0.000 0.318 368 F C 0.332 176.160 175.800 0.047 0.000 1.065 368 F CA -1.725 56.312 58.000 0.062 0.000 0.929 368 F CB 1.337 40.393 39.000 0.094 0.000 1.237 368 F HN -0.177 nan 8.300 nan 0.000 0.468 369 D N 0.302 120.860 120.400 0.264 0.000 2.478 369 D HA 0.411 5.049 4.640 -0.003 0.000 0.263 369 D C -1.119 175.233 176.300 0.087 0.000 1.153 369 D CA -0.185 53.895 54.000 0.132 0.000 1.038 369 D CB 1.101 41.956 40.800 0.092 0.000 1.120 369 D HN 0.366 nan 8.370 nan 0.000 0.564 370 D N -0.865 119.568 120.400 0.055 0.000 2.433 370 D HA 0.715 5.354 4.640 -0.003 0.000 0.236 370 D C -0.434 175.877 176.300 0.018 0.000 1.026 370 D CA -0.426 53.596 54.000 0.037 0.000 0.884 370 D CB 1.791 42.616 40.800 0.041 0.000 1.384 370 D HN 0.123 nan 8.370 nan 0.000 0.477 376 G N -0.389 108.431 108.800 0.035 0.000 2.472 376 G HA2 0.472 4.430 3.960 -0.003 0.000 0.199 376 G HA3 0.472 4.430 3.960 -0.003 0.000 0.199 376 G C 0.711 175.643 174.900 0.053 0.000 1.547 376 G CA 0.976 46.100 45.100 0.041 0.000 0.701 376 G HN 0.960 nan 8.290 nan 0.000 0.623 377 E N 0.715 120.945 120.200 0.049 0.000 2.344 377 E HA 0.524 4.872 4.350 -0.003 0.000 0.270 377 E C -0.086 176.555 176.600 0.069 0.000 1.021 377 E CA 0.176 56.607 56.400 0.052 0.000 0.887 377 E CB -0.225 29.499 29.700 0.040 0.000 0.997 377 E HN 0.890 nan 8.360 nan 0.000 0.429 378 E N 1.564 121.806 120.200 0.069 0.000 2.103 378 E HA 0.527 4.875 4.350 -0.003 0.000 0.254 378 E C 0.403 177.037 176.600 0.056 0.000 0.940 378 E CA 0.023 56.474 56.400 0.085 0.000 0.771 378 E CB -0.195 29.562 29.700 0.094 0.000 1.153 378 E HN 1.102 nan 8.360 nan 0.000 0.428 379 E N 0.350 120.595 120.200 0.075 0.000 2.451 379 E HA 0.643 4.992 4.350 -0.003 0.000 0.256 379 E C 0.726 177.300 176.600 -0.044 0.000 1.294 379 E CA 0.417 56.846 56.400 0.049 0.000 1.005 379 E CB 0.873 30.694 29.700 0.202 0.000 0.990 379 E HN 0.931 nan 8.360 nan 0.000 0.505 380 T N -2.075 112.284 114.554 -0.324 0.000 2.659 380 T HA 0.529 4.878 4.350 -0.003 0.000 0.289 380 T C -1.555 172.562 174.700 -0.973 0.000 1.480 380 T CA -0.258 61.581 62.100 -0.436 0.000 1.039 380 T CB -0.057 68.721 68.868 -0.150 0.000 1.886 380 T HN 0.468 nan 8.240 nan 0.000 0.444 381 F N 1.480 121.151 119.950 -0.466 0.000 2.594 381 F HA 0.757 5.282 4.527 -0.003 0.000 0.335 381 F C -1.891 173.738 175.800 -0.284 0.000 1.058 381 F CA -1.625 56.132 58.000 -0.405 0.000 0.981 381 F CB 1.378 40.249 39.000 -0.215 0.000 1.289 381 F HN 0.320 nan 8.300 nan 0.000 0.490 382 P HA 0.432 nan 4.420 nan 0.000 0.304 382 P C -1.076 176.156 177.300 -0.112 0.000 1.360 382 P CA -0.406 62.666 63.100 -0.047 0.000 0.869 382 P CB 0.876 32.547 31.700 -0.049 0.000 0.988 383 I N 5.386 125.856 120.570 -0.167 0.000 2.671 383 I HA 0.051 4.219 4.170 -0.003 0.000 0.285 383 I C -1.760 174.084 176.117 -0.454 0.000 1.148 383 I CA -1.203 59.872 61.300 -0.374 0.000 1.386 383 I CB -0.867 36.997 38.000 -0.226 0.000 1.406 383 I HN 0.245 nan 8.210 nan 0.000 0.540 384 P HA -0.031 nan 4.420 nan 0.000 0.258 384 P C 0.335 177.463 177.300 -0.286 0.000 1.172 384 P CA 0.035 62.861 63.100 -0.456 0.000 0.762 384 P CB 0.568 31.941 31.700 -0.544 0.000 0.764 385 K N 3.474 123.780 120.400 -0.156 0.000 1.964 385 K HA -0.054 4.264 4.320 -0.003 0.000 0.218 385 K C 1.432 178.011 176.600 -0.035 0.000 1.043 385 K CA 1.908 58.148 56.287 -0.078 0.000 0.966 385 K CB -0.916 31.555 32.500 -0.048 0.000 0.739 385 K HN 0.539 nan 8.250 nan 0.000 0.443 386 A N -0.322 122.492 122.820 -0.009 0.000 3.474 386 A HA 0.341 4.660 4.320 -0.003 0.000 0.159 386 A C -0.419 177.230 177.584 0.108 0.000 1.939 386 A CA -0.019 52.052 52.037 0.056 0.000 1.265 386 A CB -0.533 18.506 19.000 0.066 0.000 1.818 386 A HN 0.279 nan 8.150 nan 0.000 0.767 387 F N 0.158 120.107 119.950 -0.002 0.000 2.375 387 F HA 0.421 4.946 4.527 -0.004 0.000 0.361 387 F C 0.903 176.708 175.800 0.008 0.000 1.117 387 F CA -0.519 57.488 58.000 0.013 0.000 1.037 387 F CB 1.372 40.387 39.000 0.026 0.000 1.192 387 F HN 0.307 nan 8.300 nan 0.000 0.452 388 V N 3.408 122.941 119.914 -0.635 0.000 2.255 388 V HA 0.189 4.307 4.120 -0.003 0.000 0.243 388 V C 1.556 177.284 176.094 -0.609 0.000 1.038 388 V CA 1.123 63.138 62.300 -0.475 0.000 1.008 388 V CB -1.481 30.139 31.823 -0.338 0.000 0.645 388 V HN 1.432 nan 8.190 nan 0.000 0.449 389 G N 0.774 108.946 108.800 -1.048 0.000 2.164 389 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.212 389 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.212 389 G C 0.343 175.138 174.900 -0.175 0.000 1.031 389 G CA 0.392 45.170 45.100 -0.537 0.000 0.730 389 G HN 0.462 nan 8.290 nan 0.000 0.501 390 N N 0.295 118.859 118.700 -0.227 0.000 2.039 390 N HA -0.081 4.657 4.740 -0.003 0.000 0.193 390 N C 1.769 177.236 175.510 -0.072 0.000 1.044 390 N CA 1.201 54.182 53.050 -0.115 0.000 0.847 390 N CB -0.253 38.071 38.487 -0.273 0.000 1.030 390 N HN 0.452 nan 8.380 nan 0.000 0.422 391 Q N 1.051 120.750 119.800 -0.167 0.000 2.594 391 Q HA -0.013 4.325 4.340 -0.003 0.000 0.215 391 Q C 1.517 177.599 176.000 0.137 0.000 0.962 391 Q CA 0.061 55.766 55.803 -0.163 0.000 1.003 391 Q CB -0.406 28.271 28.738 -0.102 0.000 1.000 391 Q HN 0.476 nan 8.270 nan 0.000 0.571 392 L N 1.217 122.601 121.223 0.268 0.000 2.042 392 L HA -0.000 4.338 4.340 -0.003 0.000 0.204 392 L C -0.922 176.173 176.870 0.375 0.000 1.130 392 L CA 0.534 55.550 54.840 0.294 0.000 0.779 392 L CB -0.797 41.387 42.059 0.208 0.000 0.918 392 L HN 0.080 nan 8.230 nan 0.000 0.450 393 P HA -0.050 nan 4.420 nan 0.000 0.271 393 P C -0.245 177.215 177.300 0.266 0.000 1.535 393 P CA 0.613 63.839 63.100 0.209 0.000 0.820 393 P CB -0.675 31.047 31.700 0.037 0.000 1.606 394 F N -0.466 119.644 119.950 0.266 0.000 2.925 394 F HA 0.208 4.734 4.527 -0.003 0.000 0.302 394 F C 0.617 176.569 175.800 0.252 0.000 1.189 394 F CA -0.534 57.588 58.000 0.203 0.000 1.346 394 F CB 0.432 39.455 39.000 0.038 0.000 0.954 394 F HN -0.247 nan 8.300 nan 0.000 0.506 395 V N -0.232 120.002 119.914 0.534 0.000 2.531 395 V HA 0.717 4.835 4.120 -0.003 0.000 0.301 395 V C 0.645 177.066 176.094 0.545 0.000 1.034 395 V CA -0.456 62.105 62.300 0.434 0.000 0.865 395 V CB 1.188 33.200 31.823 0.314 0.000 0.995 395 V HN 0.440 nan 8.190 nan 0.000 0.424 396 G N 3.594 112.652 108.800 0.429 0.000 2.179 396 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.220 396 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.220 396 G C 0.571 175.664 174.900 0.321 0.000 0.990 396 G CA 0.452 45.807 45.100 0.424 0.000 0.646 396 G HN 0.794 nan 8.290 nan 0.000 0.517 397 F N 2.636 122.578 119.950 -0.013 0.000 2.558 397 F HA 0.245 4.770 4.527 -0.003 0.000 0.298 397 F C 1.449 177.135 175.800 -0.189 0.000 1.119 397 F CA 1.533 59.307 58.000 -0.376 0.000 1.451 397 F CB 0.309 39.021 39.000 -0.480 0.000 1.091 397 F HN 0.121 nan 8.300 nan 0.000 0.563 398 T N 0.816 115.294 114.554 -0.127 0.000 2.913 398 T HA 0.218 4.566 4.350 -0.003 0.000 0.297 398 T C -1.428 173.146 174.700 -0.210 0.000 1.029 398 T CA 0.051 62.014 62.100 -0.229 0.000 1.104 398 T CB 1.254 70.044 68.868 -0.129 0.000 0.964 398 T HN 0.265 nan 8.240 nan 0.000 0.532 399 Y N 1.629 121.627 120.300 -0.503 0.000 2.357 399 Y HA 0.455 5.004 4.550 -0.003 0.000 0.319 399 Y C -2.145 173.573 175.900 -0.303 0.000 1.225 399 Y CA -1.255 56.646 58.100 -0.330 0.000 1.095 399 Y CB 0.740 39.091 38.460 -0.183 0.000 1.302 399 Y HN 0.703 nan 8.280 nan 0.000 0.429 400 Y N 2.150 122.161 120.300 -0.482 0.000 2.730 400 Y HA 0.831 5.379 4.550 -0.003 0.000 0.325 400 Y C 0.013 175.531 175.900 -0.637 0.000 1.132 400 Y CA -1.277 56.640 58.100 -0.306 0.000 1.206 400 Y CB 2.158 40.608 38.460 -0.017 0.000 1.390 400 Y HN 0.545 nan 8.280 nan 0.000 0.555 401 S N 0.140 115.778 115.700 -0.103 0.000 2.570 401 S HA 0.392 4.860 4.470 -0.003 0.000 0.286 401 S C -0.536 174.042 174.600 -0.038 0.000 1.099 401 S CA -0.679 57.408 58.200 -0.188 0.000 0.913 401 S CB 1.690 64.701 63.200 -0.316 0.000 1.085 401 S HN 0.862 nan 8.310 nan 0.000 0.480 402 N N -0.638 118.023 118.700 -0.064 0.000 2.466 402 N HA -0.100 4.638 4.740 -0.003 0.000 0.331 402 N C 0.385 175.870 175.510 -0.042 0.000 1.149 402 N CA 0.265 53.291 53.050 -0.040 0.000 2.034 402 N CB -0.504 37.970 38.487 -0.022 0.000 2.182 402 N HN 0.482 nan 8.380 nan 0.000 1.142 403 R N 2.738 123.210 120.500 -0.047 0.000 4.160 403 R HA 0.279 4.617 4.340 -0.003 0.000 0.216 403 R C 0.972 177.248 176.300 -0.039 0.000 2.009 403 R CA 0.585 56.664 56.100 -0.035 0.000 1.664 403 R CB -1.828 28.453 30.300 -0.032 0.000 1.216 403 R HN 0.740 nan 8.270 nan 0.000 0.648 404 R N 0.000 120.476 120.500 -0.039 0.000 2.786 404 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 404 R CA 0.000 56.078 56.100 -0.036 0.000 0.921 404 R CB 0.000 30.283 30.300 -0.028 0.000 0.687 404 R HN 0.000 nan 8.270 nan 0.000 0.535