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_A 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 SNFDDLXXXX XXEETFPIPK 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 0.000 174.711 174.600 0.185 0.000 1.055 6 S CA 0.000 58.261 58.200 0.102 0.000 1.107 6 S CB 0.000 63.255 63.200 0.091 0.000 0.593 7 F N 1.461 121.416 119.950 0.008 0.000 2.557 7 F HA 0.406 4.935 4.527 0.003 0.000 0.278 7 F C 2.185 177.991 175.800 0.010 0.000 1.051 7 F CA 0.475 58.481 58.000 0.009 0.000 1.357 7 F CB 0.181 39.186 39.000 0.008 0.000 1.104 7 F HN 0.509 nan 8.300 nan 0.000 0.654 8 E N 0.517 120.622 120.200 -0.158 0.000 2.085 8 E HA -0.168 4.184 4.350 0.003 0.000 0.194 8 E C 1.709 178.247 176.600 -0.104 0.000 0.994 8 E CA 2.184 58.437 56.400 -0.246 0.000 0.801 8 E CB -0.492 29.113 29.700 -0.159 0.000 0.743 8 E HN 0.310 nan 8.360 nan 0.000 0.453 9 T N 0.031 114.574 114.554 -0.019 0.000 3.227 9 T HA 0.071 4.422 4.350 0.003 0.000 0.257 9 T C 1.359 176.080 174.700 0.036 0.000 1.162 9 T CA 0.330 62.434 62.100 0.008 0.000 1.051 9 T CB 0.064 68.945 68.868 0.021 0.000 0.953 9 T HN 0.043 nan 8.240 nan 0.000 0.535 10 R N 0.265 120.802 120.500 0.062 0.000 2.024 10 R HA 0.258 4.600 4.340 0.003 0.000 0.216 10 R C 2.524 178.863 176.300 0.065 0.000 1.259 10 R CA 1.084 57.247 56.100 0.106 0.000 1.001 10 R CB -0.795 29.647 30.300 0.238 0.000 0.881 10 R HN 0.421 nan 8.270 nan 0.000 0.459 11 F N 1.834 121.803 119.950 0.031 0.000 2.664 11 F HA -0.054 4.475 4.527 0.003 0.000 0.297 11 F C 2.074 177.859 175.800 -0.026 0.000 1.164 11 F CA 1.746 59.744 58.000 -0.004 0.000 1.472 11 F CB -1.453 37.510 39.000 -0.061 0.000 1.108 11 F HN 0.440 nan 8.300 nan 0.000 0.596 12 E N 0.400 120.584 120.200 -0.026 0.000 2.033 12 E HA 0.104 4.456 4.350 0.003 0.000 0.197 12 E C 2.326 178.931 176.600 0.009 0.000 0.955 12 E CA 1.132 57.523 56.400 -0.015 0.000 0.855 12 E CB -1.474 28.212 29.700 -0.022 0.000 0.841 12 E HN 0.791 nan 8.360 nan 0.000 0.476 13 K N 0.036 120.447 120.400 0.018 0.000 2.448 13 K HA -0.134 4.188 4.320 0.003 0.000 0.200 13 K C 2.129 178.749 176.600 0.034 0.000 1.045 13 K CA 2.420 58.723 56.287 0.027 0.000 0.933 13 K CB -1.023 31.496 32.500 0.031 0.000 0.755 13 K HN 0.577 nan 8.250 nan 0.000 0.481 14 M N 0.549 120.170 119.600 0.035 0.000 2.171 14 M HA 0.098 4.580 4.480 0.003 0.000 0.260 14 M C 1.514 177.837 176.300 0.039 0.000 1.087 14 M CA 2.069 57.394 55.300 0.041 0.000 1.154 14 M CB 0.136 32.765 32.600 0.048 0.000 1.331 14 M HN 0.243 nan 8.290 nan 0.000 0.431 15 D N 1.048 121.467 120.400 0.031 0.000 2.123 15 D HA -0.137 4.505 4.640 0.003 0.000 0.196 15 D C 0.654 176.975 176.300 0.035 0.000 0.992 15 D CA 1.659 55.678 54.000 0.031 0.000 0.833 15 D CB -0.688 40.123 40.800 0.019 0.000 0.954 15 D HN 0.701 nan 8.370 nan 0.000 0.455 16 N N 0.573 119.292 118.700 0.031 0.000 2.683 16 N HA 0.002 4.744 4.740 0.003 0.000 0.256 16 N C 0.433 175.971 175.510 0.046 0.000 1.270 16 N CA 0.175 53.246 53.050 0.036 0.000 0.954 16 N CB 0.214 38.718 38.487 0.028 0.000 1.289 16 N HN 0.128 nan 8.380 nan 0.000 0.508 17 L N -1.674 119.581 121.223 0.052 0.000 3.689 17 L HA 0.411 4.753 4.340 0.003 0.000 0.344 17 L C 0.294 177.206 176.870 0.070 0.000 1.221 17 L CA 0.422 55.298 54.840 0.061 0.000 1.171 17 L CB 0.112 42.203 42.059 0.054 0.000 1.540 17 L HN 0.240 nan 8.230 nan 0.000 0.631 18 L N -1.468 119.795 121.223 0.067 0.000 2.701 18 L HA 0.305 4.647 4.340 0.003 0.000 0.238 18 L C 2.060 178.979 176.870 0.081 0.000 1.106 18 L CA 0.144 55.029 54.840 0.075 0.000 0.898 18 L CB 0.287 42.386 42.059 0.065 0.000 1.188 18 L HN 0.105 nan 8.230 nan 0.000 0.508 19 R N -0.296 120.248 120.500 0.074 0.000 2.123 19 R HA 0.019 4.361 4.340 0.003 0.000 0.209 19 R C 0.260 176.616 176.300 0.094 0.000 1.078 19 R CA -0.056 56.089 56.100 0.075 0.000 1.028 19 R CB 0.241 30.573 30.300 0.054 0.000 0.939 19 R HN 0.027 nan 8.270 nan 0.000 0.463 20 D N 1.709 122.164 120.400 0.091 0.000 2.660 20 D HA -0.056 4.586 4.640 0.003 0.000 0.253 20 D C -1.751 174.648 176.300 0.165 0.000 1.256 20 D CA -0.922 53.145 54.000 0.112 0.000 0.914 20 D CB 1.122 41.981 40.800 0.099 0.000 1.137 20 D HN 0.008 nan 8.370 nan 0.000 0.542 21 P HA -0.107 nan 4.420 nan 0.000 0.217 21 P C 0.987 178.522 177.300 0.391 0.000 1.150 21 P CA 1.569 64.879 63.100 0.349 0.000 0.832 21 P CB 0.014 31.985 31.700 0.452 0.000 0.787 22 K N 0.119 120.762 120.400 0.405 0.000 2.574 22 K HA 0.058 4.380 4.320 0.003 0.000 0.193 22 K C 1.203 177.899 176.600 0.159 0.000 1.035 22 K CA 0.689 57.176 56.287 0.334 0.000 0.982 22 K CB -1.309 31.423 32.500 0.386 0.000 0.795 22 K HN 0.300 nan 8.250 nan 0.000 0.491 23 S N 0.091 115.887 115.700 0.159 0.000 2.672 23 S HA 0.196 4.667 4.470 0.003 0.000 0.276 23 S C 0.720 175.389 174.600 0.115 0.000 1.207 23 S CA -0.329 57.941 58.200 0.117 0.000 1.002 23 S CB 1.042 64.308 63.200 0.110 0.000 0.998 23 S HN 0.471 nan 8.310 nan 0.000 0.542 24 E N 1.019 121.275 120.200 0.093 0.000 2.481 24 E HA 0.029 4.381 4.350 0.003 0.000 0.195 24 E C 0.961 177.630 176.600 0.114 0.000 1.047 24 E CA 0.658 57.118 56.400 0.100 0.000 0.867 24 E CB 0.178 29.910 29.700 0.054 0.000 0.858 24 E HN 0.591 nan 8.360 nan 0.000 0.513 25 V N -1.340 118.639 119.914 0.107 0.000 3.415 25 V HA 0.095 4.217 4.120 0.003 0.000 0.315 25 V C -0.207 175.951 176.094 0.106 0.000 1.516 25 V CA -0.695 61.666 62.300 0.102 0.000 1.122 25 V CB -0.934 30.938 31.823 0.081 0.000 0.988 25 V HN 0.117 nan 8.190 nan 0.000 0.474 26 N N 0.930 119.702 118.700 0.119 0.000 2.293 26 N HA 0.024 4.766 4.740 0.003 0.000 0.253 26 N C 1.075 176.658 175.510 0.122 0.000 1.248 26 N CA 0.702 53.825 53.050 0.122 0.000 0.845 26 N CB 0.783 39.357 38.487 0.146 0.000 1.073 26 N HN 0.182 nan 8.380 nan 0.000 0.464 27 S N 1.723 117.490 115.700 0.113 0.000 2.451 27 S HA -0.325 4.147 4.470 0.003 0.000 0.272 27 S C 1.055 175.737 174.600 0.138 0.000 1.136 27 S CA 1.951 60.220 58.200 0.116 0.000 1.209 27 S CB -0.617 62.648 63.200 0.109 0.000 1.130 27 S HN 0.771 nan 8.310 nan 0.000 0.440 28 D N 0.198 120.696 120.400 0.162 0.000 2.239 28 D HA -0.133 4.509 4.640 0.003 0.000 0.202 28 D C 1.968 178.345 176.300 0.127 0.000 0.993 28 D CA 1.271 55.375 54.000 0.172 0.000 0.874 28 D CB -0.511 40.359 40.800 0.117 0.000 0.922 28 D HN 0.471 nan 8.370 nan 0.000 0.464 29 C N 0.466 119.843 119.300 0.129 0.000 2.505 29 C HA 0.050 4.512 4.460 0.003 0.000 0.279 29 C C 2.926 178.004 174.990 0.148 0.000 1.316 29 C CA -0.219 58.887 59.018 0.146 0.000 1.720 29 C CB -0.823 27.012 27.740 0.158 0.000 2.050 29 C HN 0.354 nan 8.230 nan 0.000 0.493 30 L N 0.474 121.774 121.223 0.128 0.000 2.046 30 L HA -0.143 4.199 4.340 0.003 0.000 0.208 30 L C 2.513 179.453 176.870 0.116 0.000 1.077 30 L CA 1.386 56.294 54.840 0.113 0.000 0.747 30 L CB -1.075 41.042 42.059 0.097 0.000 0.896 30 L HN 0.373 nan 8.230 nan 0.000 0.432 31 L N 0.286 121.584 121.223 0.125 0.000 1.952 31 L HA -0.350 3.992 4.340 0.003 0.000 0.231 31 L C 2.353 179.311 176.870 0.147 0.000 1.088 31 L CA 1.939 56.858 54.840 0.132 0.000 0.802 31 L CB -0.747 41.406 42.059 0.157 0.000 0.903 31 L HN 0.270 nan 8.230 nan 0.000 0.439 32 D N -0.507 119.995 120.400 0.170 0.000 2.263 32 D HA -0.199 4.442 4.640 0.003 0.000 0.193 32 D C 1.782 178.201 176.300 0.198 0.000 1.013 32 D CA 1.468 55.588 54.000 0.200 0.000 0.892 32 D CB -0.262 40.664 40.800 0.210 0.000 0.909 32 D HN 0.446 nan 8.370 nan 0.000 0.449 33 G N 0.533 109.434 108.800 0.169 0.000 2.808 33 G HA2 -0.267 3.695 3.960 0.003 0.000 0.211 33 G HA3 -0.267 3.695 3.960 0.003 0.000 0.211 33 G C 1.578 176.554 174.900 0.127 0.000 1.364 33 G CA 0.721 45.911 45.100 0.149 0.000 0.824 33 G HN 0.384 nan 8.290 nan 0.000 0.630 34 L N 0.215 121.491 121.223 0.089 0.000 2.026 34 L HA -0.299 4.043 4.340 0.003 0.000 0.231 34 L C 2.590 179.498 176.870 0.063 0.000 1.095 34 L CA 2.846 57.720 54.840 0.056 0.000 0.810 34 L CB -0.615 41.458 42.059 0.023 0.000 0.909 34 L HN 0.386 nan 8.230 nan 0.000 0.444 35 D N -0.389 120.053 120.400 0.069 0.000 2.191 35 D HA -0.271 4.371 4.640 0.003 0.000 0.190 35 D C 1.849 178.222 176.300 0.121 0.000 1.007 35 D CA 2.054 56.079 54.000 0.042 0.000 0.865 35 D CB -0.054 40.825 40.800 0.132 0.000 0.929 35 D HN 0.526 nan 8.370 nan 0.000 0.447 36 A N -0.597 122.364 122.820 0.235 0.000 2.167 36 A HA 0.068 4.390 4.320 0.003 0.000 0.214 36 A C 2.244 179.971 177.584 0.238 0.000 1.151 36 A CA 0.889 53.109 52.037 0.305 0.000 0.735 36 A CB -0.469 18.676 19.000 0.241 0.000 0.802 36 A HN 0.442 nan 8.150 nan 0.000 0.467 37 L N -1.264 120.062 121.223 0.172 0.000 2.130 37 L HA 0.056 4.398 4.340 0.003 0.000 0.200 37 L C 2.001 178.959 176.870 0.147 0.000 1.075 37 L CA 1.019 55.956 54.840 0.163 0.000 0.768 37 L CB -0.235 41.880 42.059 0.094 0.000 0.933 37 L HN 0.027 nan 8.230 nan 0.000 0.451 38 V N 0.076 120.035 119.914 0.074 0.000 2.828 38 V HA -0.274 3.848 4.120 0.003 0.000 0.260 38 V C 2.149 178.217 176.094 -0.043 0.000 1.101 38 V CA 1.456 63.772 62.300 0.027 0.000 1.123 38 V CB -0.983 30.816 31.823 -0.041 0.000 0.704 38 V HN 0.498 nan 8.190 nan 0.000 0.493 39 Y N -0.506 119.795 120.300 0.001 0.000 2.337 39 Y HA -0.041 4.511 4.550 0.003 0.000 0.293 39 Y C 2.150 178.004 175.900 -0.078 0.000 1.123 39 Y CA 0.891 58.950 58.100 -0.069 0.000 1.201 39 Y CB 0.017 38.444 38.460 -0.055 0.000 1.011 39 Y HN 0.274 nan 8.280 nan 0.000 0.545 40 D N -0.628 119.902 120.400 0.216 0.000 2.395 40 D HA 0.196 4.838 4.640 0.003 0.000 0.226 40 D C 0.759 177.333 176.300 0.456 0.000 1.146 40 D CA 0.407 54.587 54.000 0.299 0.000 0.830 40 D CB 0.236 41.193 40.800 0.262 0.000 0.958 40 D HN 0.342 nan 8.370 nan 0.000 0.501 41 L N -0.885 120.480 121.223 0.236 0.000 3.467 41 L HA 0.124 4.466 4.340 0.003 0.000 0.315 41 L C 0.743 177.645 176.870 0.053 0.000 1.184 41 L CA -0.087 54.896 54.840 0.239 0.000 1.124 41 L CB 1.109 43.271 42.059 0.171 0.000 1.585 41 L HN -0.265 nan 8.230 nan 0.000 0.617 42 D N 1.450 121.719 120.400 -0.218 0.000 2.662 42 D HA 0.136 4.778 4.640 0.003 0.000 0.228 42 D C -0.970 174.918 176.300 -0.687 0.000 1.093 42 D CA 0.469 54.261 54.000 -0.347 0.000 1.075 42 D CB -0.269 40.333 40.800 -0.330 0.000 1.122 42 D HN -0.105 nan 8.370 nan 0.000 0.475 43 F N 0.455 120.449 119.950 0.072 0.000 2.588 43 F HA 0.317 4.846 4.527 0.003 0.000 0.310 43 F C -1.480 174.351 175.800 0.051 0.000 1.082 43 F CA -2.183 55.850 58.000 0.055 0.000 0.929 43 F CB 1.728 40.758 39.000 0.051 0.000 1.254 43 F HN -0.128 nan 8.300 nan 0.000 0.455 44 P HA -0.053 nan 4.420 nan 0.000 0.218 44 P C 1.372 178.755 177.300 0.137 0.000 1.152 44 P CA 1.767 64.955 63.100 0.147 0.000 0.826 44 P CB 0.072 31.842 31.700 0.116 0.000 0.790 45 A N 0.140 123.049 122.820 0.149 0.000 1.903 45 A HA -0.203 4.119 4.320 0.003 0.000 0.219 45 A C 2.234 179.886 177.584 0.113 0.000 1.191 45 A CA 1.900 53.995 52.037 0.096 0.000 0.638 45 A CB -1.740 17.282 19.000 0.038 0.000 0.823 45 A HN 0.163 nan 8.150 nan 0.000 0.451 46 L N -2.088 119.241 121.223 0.177 0.000 2.270 46 L HA 0.029 4.371 4.340 0.003 0.000 0.210 46 L C 2.569 179.515 176.870 0.126 0.000 1.104 46 L CA 0.606 55.548 54.840 0.170 0.000 0.804 46 L CB -0.225 41.990 42.059 0.260 0.000 0.937 46 L HN 0.283 nan 8.230 nan 0.000 0.450 47 R N -0.062 120.512 120.500 0.123 0.000 2.313 47 R HA -0.023 4.318 4.340 0.003 0.000 0.199 47 R C 1.833 178.175 176.300 0.070 0.000 0.958 47 R CA 0.126 56.282 56.100 0.093 0.000 1.047 47 R CB 0.093 30.446 30.300 0.088 0.000 0.955 47 R HN 0.231 nan 8.270 nan 0.000 0.481 48 K N 0.668 121.108 120.400 0.067 0.000 2.360 48 K HA -0.143 4.179 4.320 0.003 0.000 0.201 48 K C 0.529 177.155 176.600 0.043 0.000 1.046 48 K CA 0.734 57.051 56.287 0.050 0.000 0.940 48 K CB -0.164 32.363 32.500 0.046 0.000 0.748 48 K HN 0.036 nan 8.250 nan 0.000 0.465 49 N N 0.516 119.244 118.700 0.047 0.000 2.434 49 N HA 0.047 4.789 4.740 0.003 0.000 0.272 49 N C 0.391 175.926 175.510 0.042 0.000 1.040 49 N CA 0.151 53.223 53.050 0.037 0.000 0.956 49 N CB 1.496 40.001 38.487 0.029 0.000 1.108 49 N HN -0.069 nan 8.380 nan 0.000 0.481 50 K N 2.609 123.031 120.400 0.036 0.000 2.439 50 K HA -0.044 4.278 4.320 0.003 0.000 0.197 50 K C 1.355 177.987 176.600 0.054 0.000 1.041 50 K CA 0.940 57.253 56.287 0.044 0.000 0.970 50 K CB -0.735 31.786 32.500 0.035 0.000 0.773 50 K HN 0.639 nan 8.250 nan 0.000 0.479 51 N N 0.778 119.501 118.700 0.038 0.000 2.051 51 N HA -0.029 4.713 4.740 0.003 0.000 0.192 51 N C 1.795 177.349 175.510 0.072 0.000 1.049 51 N CA 1.615 54.685 53.050 0.035 0.000 0.845 51 N CB -0.238 38.236 38.487 -0.021 0.000 1.031 51 N HN 0.480 nan 8.380 nan 0.000 0.425 52 I N 0.740 121.339 120.570 0.047 0.000 2.118 52 I HA -0.287 3.885 4.170 0.003 0.000 0.241 52 I C 2.019 178.247 176.117 0.184 0.000 1.070 52 I CA 1.528 62.887 61.300 0.099 0.000 1.327 52 I CB -0.390 37.653 38.000 0.072 0.000 1.034 52 I HN 0.137 nan 8.210 nan 0.000 0.405 53 D N 1.095 121.569 120.400 0.123 0.000 2.078 53 D HA -0.190 4.452 4.640 0.003 0.000 0.193 53 D C 1.420 177.784 176.300 0.106 0.000 0.990 53 D CA 1.479 55.540 54.000 0.103 0.000 0.827 53 D CB -0.092 40.750 40.800 0.071 0.000 0.975 53 D HN 0.261 nan 8.370 nan 0.000 0.451 54 N N -1.248 117.517 118.700 0.109 0.000 2.375 54 N HA 0.127 4.868 4.740 0.003 0.000 0.220 54 N C -0.075 175.530 175.510 0.159 0.000 1.170 54 N CA -0.206 52.901 53.050 0.095 0.000 0.833 54 N CB 0.224 38.752 38.487 0.068 0.000 1.069 54 N HN 0.271 nan 8.380 nan 0.000 0.479 55 F N -0.527 119.450 119.950 0.045 0.000 2.537 55 F HA 0.321 4.849 4.527 0.003 0.000 0.275 55 F C 1.218 177.084 175.800 0.110 0.000 0.947 55 F CA -0.059 57.989 58.000 0.079 0.000 1.238 55 F CB -0.030 38.998 39.000 0.046 0.000 1.071 55 F HN -0.127 nan 8.300 nan 0.000 0.749 56 L N 0.610 121.901 121.223 0.114 0.000 2.351 56 L HA -0.194 4.148 4.340 0.003 0.000 0.220 56 L C 2.238 179.042 176.870 -0.110 0.000 1.127 56 L CA 1.210 56.016 54.840 -0.057 0.000 0.786 56 L CB -0.709 41.427 42.059 0.129 0.000 0.914 56 L HN 0.267 nan 8.230 nan 0.000 0.443 57 S N -0.585 115.074 115.700 -0.068 0.000 2.345 57 S HA -0.164 4.308 4.470 0.003 0.000 0.219 57 S C 2.000 176.524 174.600 -0.126 0.000 1.031 57 S CA 0.876 59.036 58.200 -0.067 0.000 0.984 57 S CB -0.151 63.034 63.200 -0.025 0.000 0.874 57 S HN 0.316 nan 8.310 nan 0.000 0.451 58 R N -0.270 120.134 120.500 -0.161 0.000 2.140 58 R HA -0.158 4.184 4.340 0.003 0.000 0.250 58 R C 1.037 177.104 176.300 -0.387 0.000 1.150 58 R CA 1.809 57.767 56.100 -0.237 0.000 0.966 58 R CB -0.212 29.986 30.300 -0.169 0.000 0.869 58 R HN 0.448 nan 8.270 nan 0.000 0.445 59 Y N -0.948 119.115 120.300 -0.395 0.000 2.531 59 Y HA 0.150 4.702 4.550 0.003 0.000 0.249 59 Y C 1.496 177.268 175.900 -0.213 0.000 1.168 59 Y CA -0.203 57.707 58.100 -0.317 0.000 1.226 59 Y CB 0.462 38.664 38.460 -0.431 0.000 1.177 59 Y HN -0.009 nan 8.280 nan 0.000 0.527 60 K N 0.879 121.227 120.400 -0.087 0.000 1.987 60 K HA -0.211 4.111 4.320 0.003 0.000 0.216 60 K C 0.967 177.528 176.600 -0.065 0.000 1.051 60 K CA 2.486 58.731 56.287 -0.069 0.000 0.942 60 K CB -0.221 32.238 32.500 -0.067 0.000 0.722 60 K HN -0.001 nan 8.250 nan 0.000 0.444 61 D N -0.720 119.630 120.400 -0.084 0.000 2.371 61 D HA -0.024 4.618 4.640 0.003 0.000 0.234 61 D C 0.830 177.087 176.300 -0.071 0.000 1.049 61 D CA 1.227 55.182 54.000 -0.074 0.000 0.907 61 D CB 0.381 41.134 40.800 -0.078 0.000 0.891 61 D HN 0.640 nan 8.370 nan 0.000 0.531 62 T N -3.331 111.184 114.554 -0.065 0.000 2.980 62 T HA 0.054 4.406 4.350 0.003 0.000 0.252 62 T C 1.669 176.372 174.700 0.005 0.000 0.962 62 T CA -0.268 61.811 62.100 -0.035 0.000 0.932 62 T CB -0.177 68.660 68.868 -0.051 0.000 1.188 62 T HN -0.072 nan 8.240 nan 0.000 0.500 63 I N 3.260 123.840 120.570 0.016 0.000 2.567 63 I HA 0.014 4.186 4.170 0.003 0.000 0.257 63 I C 1.607 177.703 176.117 -0.035 0.000 1.184 63 I CA 0.679 61.978 61.300 -0.001 0.000 1.451 63 I CB -0.633 37.352 38.000 -0.025 0.000 1.089 63 I HN 0.212 nan 8.210 nan 0.000 0.441 64 N N 0.367 119.046 118.700 -0.035 0.000 2.197 64 N HA -0.148 4.594 4.740 0.003 0.000 0.184 64 N C 1.828 177.326 175.510 -0.020 0.000 1.030 64 N CA 0.855 53.886 53.050 -0.032 0.000 0.851 64 N CB -0.413 38.054 38.487 -0.033 0.000 1.003 64 N HN 0.310 nan 8.380 nan 0.000 0.430 65 K N 0.471 120.858 120.400 -0.021 0.000 2.362 65 K HA -0.067 4.255 4.320 0.003 0.000 0.202 65 K C 1.510 178.103 176.600 -0.011 0.000 1.045 65 K CA 0.642 56.918 56.287 -0.019 0.000 0.936 65 K CB 0.130 32.616 32.500 -0.023 0.000 0.747 65 K HN 0.088 nan 8.250 nan 0.000 0.467 66 I N 0.303 120.871 120.570 -0.002 0.000 2.899 66 I HA -0.066 4.106 4.170 0.003 0.000 0.257 66 I C 1.618 177.745 176.117 0.018 0.000 1.115 66 I CA 0.767 62.073 61.300 0.011 0.000 1.451 66 I CB -0.289 37.728 38.000 0.028 0.000 1.251 66 I HN 0.103 nan 8.210 nan 0.000 0.456 67 R N 0.761 121.272 120.500 0.019 0.000 2.261 67 R HA -0.226 4.116 4.340 0.003 0.000 0.236 67 R C 1.620 177.939 176.300 0.032 0.000 1.141 67 R CA 1.510 57.636 56.100 0.044 0.000 1.001 67 R CB -0.366 29.959 30.300 0.042 0.000 0.866 67 R HN 0.416 nan 8.270 nan 0.000 0.468 68 D N 0.603 121.007 120.400 0.008 0.000 2.178 68 D HA -0.107 4.535 4.640 0.003 0.000 0.201 68 D C 1.642 177.925 176.300 -0.028 0.000 0.980 68 D CA 1.101 55.096 54.000 -0.009 0.000 0.842 68 D CB 0.209 40.999 40.800 -0.016 0.000 0.948 68 D HN 0.198 nan 8.370 nan 0.000 0.472 69 L N -0.739 120.469 121.223 -0.026 0.000 2.276 69 L HA 0.234 4.576 4.340 0.003 0.000 0.194 69 L C 1.277 178.106 176.870 -0.069 0.000 1.099 69 L CA -0.254 54.553 54.840 -0.054 0.000 0.800 69 L CB -0.546 41.482 42.059 -0.051 0.000 0.994 69 L HN -0.289 nan 8.230 nan 0.000 0.475 70 R N 2.162 122.651 120.500 -0.017 0.000 2.614 70 R HA -0.102 4.240 4.340 0.003 0.000 0.335 70 R C 0.421 176.712 176.300 -0.015 0.000 0.859 70 R CA 0.072 56.189 56.100 0.028 0.000 1.123 70 R CB -0.163 30.234 30.300 0.162 0.000 0.887 70 R HN 0.228 nan 8.270 nan 0.000 0.407 71 M N 4.923 124.446 119.600 -0.129 0.000 2.851 71 M HA -0.239 4.242 4.480 0.003 0.000 0.452 71 M C -0.042 176.005 176.300 -0.422 0.000 1.422 71 M CA 1.137 56.246 55.300 -0.319 0.000 1.003 71 M CB -0.180 32.224 32.600 -0.326 0.000 1.625 71 M HN 0.364 nan 8.290 nan 0.000 0.525 72 K N 2.973 123.220 120.400 -0.255 0.000 2.138 72 K HA 0.478 4.800 4.320 0.003 0.000 0.251 72 K C 0.929 177.418 176.600 -0.185 0.000 1.015 72 K CA -0.175 56.035 56.287 -0.128 0.000 0.917 72 K CB 0.460 32.937 32.500 -0.039 0.000 1.021 72 K HN 0.492 nan 8.250 nan 0.000 0.485 73 A N 1.531 124.353 122.820 0.004 0.000 1.877 73 A HA -0.194 4.128 4.320 0.003 0.000 0.216 73 A C 1.789 179.407 177.584 0.056 0.000 1.186 73 A CA 1.678 53.726 52.037 0.019 0.000 0.620 73 A CB -0.716 18.249 19.000 -0.059 0.000 0.822 73 A HN 0.945 nan 8.150 nan 0.000 0.443 74 E N 0.156 120.365 120.200 0.014 0.000 2.485 74 E HA -0.102 4.250 4.350 0.003 0.000 0.194 74 E C -0.104 176.425 176.600 -0.119 0.000 1.098 74 E CA 0.681 57.079 56.400 -0.005 0.000 0.878 74 E CB -0.424 29.279 29.700 0.005 0.000 0.939 74 E HN 0.461 nan 8.360 nan 0.000 0.503 75 D N 0.429 120.682 120.400 -0.244 0.000 2.263 75 D HA -0.080 4.562 4.640 0.003 0.000 0.208 75 D C -0.354 175.447 176.300 -0.832 0.000 0.971 75 D CA 0.836 54.495 54.000 -0.570 0.000 0.867 75 D CB -0.110 40.240 40.800 -0.750 0.000 0.929 75 D HN 0.337 nan 8.370 nan 0.000 0.492 76 Y N 0.545 120.658 120.300 -0.313 0.000 2.341 76 Y HA 0.298 4.849 4.550 0.003 0.000 0.337 76 Y C 0.723 176.565 175.900 -0.097 0.000 1.014 76 Y CA -0.835 57.143 58.100 -0.202 0.000 1.111 76 Y CB 1.311 39.742 38.460 -0.048 0.000 1.194 76 Y HN -0.296 nan 8.280 nan 0.000 0.462 77 E N 2.165 122.394 120.200 0.049 0.000 2.248 77 E HA 0.540 4.892 4.350 0.003 0.000 0.272 77 E C -1.439 175.201 176.600 0.067 0.000 1.008 77 E CA -0.733 55.692 56.400 0.043 0.000 0.856 77 E CB 2.028 31.731 29.700 0.005 0.000 1.120 77 E HN 0.510 nan 8.360 nan 0.000 0.397 78 V N 4.219 124.162 119.914 0.049 0.000 2.769 78 V HA 0.291 4.413 4.120 0.003 0.000 0.312 78 V C 0.258 176.361 176.094 0.015 0.000 1.058 78 V CA -0.351 61.971 62.300 0.037 0.000 0.952 78 V CB 1.779 33.624 31.823 0.036 0.000 1.019 78 V HN 0.686 nan 8.190 nan 0.000 0.445 79 V N 4.127 124.040 119.914 -0.002 0.000 2.804 79 V HA 0.325 4.447 4.120 0.003 0.000 0.218 79 V C 0.801 176.895 176.094 -0.001 0.000 1.159 79 V CA 0.505 62.800 62.300 -0.008 0.000 1.223 79 V CB -0.195 31.608 31.823 -0.032 0.000 0.917 79 V HN 0.860 nan 8.190 nan 0.000 0.510 80 K N 0.007 120.404 120.400 -0.005 0.000 2.238 80 K HA 0.578 4.900 4.320 0.003 0.000 0.239 80 K C -1.545 175.052 176.600 -0.004 0.000 0.987 80 K CA -0.479 55.814 56.287 0.010 0.000 0.857 80 K CB 2.213 34.736 32.500 0.039 0.000 1.154 80 K HN 0.105 nan 8.250 nan 0.000 0.439 81 V N 4.605 124.516 119.914 -0.005 0.000 2.350 81 V HA 0.223 4.345 4.120 0.003 0.000 0.276 81 V C 0.480 176.546 176.094 -0.047 0.000 1.028 81 V CA -0.397 61.887 62.300 -0.027 0.000 0.860 81 V CB 0.889 32.698 31.823 -0.025 0.000 0.990 81 V HN 0.666 nan 8.190 nan 0.000 0.453 82 I N 2.042 122.552 120.570 -0.101 0.000 3.736 82 I HA 0.800 4.972 4.170 0.003 0.000 0.338 82 I C 0.558 176.489 176.117 -0.309 0.000 1.558 82 I CA -0.222 60.941 61.300 -0.228 0.000 1.147 82 I CB 0.601 38.388 38.000 -0.355 0.000 1.275 82 I HN 0.588 nan 8.210 nan 0.000 0.454 83 G N 1.137 109.837 108.800 -0.167 0.000 1.959 83 G HA2 0.347 4.309 3.960 0.003 0.000 0.289 83 G HA3 0.347 4.309 3.960 0.003 0.000 0.289 83 G C -1.536 173.317 174.900 -0.078 0.000 1.705 83 G CA -0.962 44.055 45.100 -0.138 0.000 0.913 83 G HN 0.201 nan 8.290 nan 0.000 0.686 84 R N 0.621 121.086 120.500 -0.059 0.000 2.691 84 R HA 0.926 5.268 4.340 0.003 0.000 0.259 84 R C 0.857 177.132 176.300 -0.041 0.000 1.048 84 R CA 0.854 56.929 56.100 -0.041 0.000 1.086 84 R CB 1.726 32.005 30.300 -0.034 0.000 1.166 84 R HN 1.283 nan 8.270 nan 0.000 0.526 85 G N -0.718 108.059 108.800 -0.038 0.000 2.500 85 G HA2 0.410 4.372 3.960 0.003 0.000 0.299 85 G HA3 0.410 4.372 3.960 0.003 0.000 0.299 85 G C -0.318 174.526 174.900 -0.093 0.000 1.242 85 G CA -0.143 44.927 45.100 -0.051 0.000 0.859 85 G HN 0.708 nan 8.290 nan 0.000 0.481 86 A N -0.179 122.556 122.820 -0.141 0.000 2.106 86 A HA 0.148 4.470 4.320 0.003 0.000 0.207 86 A C 0.805 178.152 177.584 -0.395 0.000 1.226 86 A CA 1.743 53.551 52.037 -0.382 0.000 0.783 86 A CB -1.156 17.563 19.000 -0.469 0.000 0.826 86 A HN 0.822 nan 8.150 nan 0.000 0.507 87 F N 0.325 120.283 119.950 0.013 0.000 2.406 87 F HA 0.518 5.047 4.527 0.003 0.000 0.358 87 F C 1.236 177.064 175.800 0.046 0.000 1.161 87 F CA 0.391 58.415 58.000 0.040 0.000 1.185 87 F CB -0.205 38.856 39.000 0.101 0.000 1.421 87 F HN 0.883 nan 8.300 nan 0.000 0.576 88 G N 2.525 111.410 108.800 0.140 0.000 2.693 88 G HA2 -0.174 3.788 3.960 0.003 0.000 0.226 88 G HA3 -0.174 3.788 3.960 0.003 0.000 0.226 88 G C -0.542 174.372 174.900 0.022 0.000 1.354 88 G CA -0.334 44.818 45.100 0.086 0.000 0.873 88 G HN 0.684 nan 8.290 nan 0.000 0.562 89 E N -2.101 118.079 120.200 -0.032 0.000 2.303 89 E HA 0.758 5.110 4.350 0.003 0.000 0.254 89 E C -1.072 175.496 176.600 -0.052 0.000 0.979 89 E CA -1.117 55.256 56.400 -0.044 0.000 0.843 89 E CB 2.312 31.980 29.700 -0.053 0.000 1.245 89 E HN 0.730 nan 8.360 nan 0.000 0.413 90 V N 1.421 121.304 119.914 -0.051 0.000 2.525 90 V HA 0.196 4.318 4.120 0.003 0.000 0.299 90 V C -0.752 175.312 176.094 -0.049 0.000 1.034 90 V CA -0.612 61.661 62.300 -0.044 0.000 0.863 90 V CB 1.425 33.228 31.823 -0.033 0.000 0.999 90 V HN 0.678 nan 8.190 nan 0.000 0.423 91 Q N 4.294 124.075 119.800 -0.030 0.000 2.348 91 Q HA 0.740 5.082 4.340 0.003 0.000 0.271 91 Q C -1.044 174.942 176.000 -0.023 0.000 1.067 91 Q CA -1.086 54.701 55.803 -0.028 0.000 0.839 91 Q CB 3.005 31.733 28.738 -0.018 0.000 1.354 91 Q HN 0.549 nan 8.270 nan 0.000 0.447 92 L N 2.940 124.131 121.223 -0.053 0.000 2.295 92 L HA 0.335 4.677 4.340 0.003 0.000 0.288 92 L C -0.815 176.014 176.870 -0.069 0.000 1.079 92 L CA -0.310 54.455 54.840 -0.126 0.000 0.830 92 L CB 0.971 42.881 42.059 -0.249 0.000 1.200 92 L HN 0.574 nan 8.230 nan 0.000 0.438 93 V N 3.157 123.061 119.914 -0.016 0.000 2.667 93 V HA 0.670 4.792 4.120 0.003 0.000 0.308 93 V C -0.272 175.868 176.094 0.075 0.000 1.048 93 V CA -0.908 61.424 62.300 0.053 0.000 0.928 93 V CB 1.689 33.573 31.823 0.102 0.000 1.004 93 V HN 0.858 nan 8.190 nan 0.000 0.444 94 R N 2.105 122.655 120.500 0.083 0.000 2.445 94 R HA 0.366 4.708 4.340 0.003 0.000 0.308 94 R C -0.527 175.843 176.300 0.117 0.000 0.961 94 R CA -0.724 55.407 56.100 0.051 0.000 0.862 94 R CB 0.846 31.149 30.300 0.005 0.000 1.144 94 R HN 1.047 nan 8.270 nan 0.000 0.447 95 H N 4.106 123.171 119.070 -0.007 0.000 2.848 95 H HA 0.012 4.570 4.556 0.003 0.000 0.317 95 H C 0.352 175.591 175.328 -0.147 0.000 1.046 95 H CA 0.924 56.890 56.048 -0.137 0.000 1.470 95 H CB 1.065 30.706 29.762 -0.202 0.000 1.483 95 H HN 0.619 nan 8.280 nan 0.000 0.548 96 K N 2.436 122.678 120.400 -0.263 0.000 2.160 96 K HA -0.162 4.160 4.320 0.003 0.000 0.206 96 K C 1.972 178.558 176.600 -0.023 0.000 1.047 96 K CA 1.641 57.850 56.287 -0.129 0.000 0.930 96 K CB 0.255 32.644 32.500 -0.185 0.000 0.720 96 K HN 0.354 nan 8.250 nan 0.000 0.450 97 S N -0.239 115.530 115.700 0.114 0.000 2.438 97 S HA -0.085 4.387 4.470 0.003 0.000 0.220 97 S C 2.068 176.689 174.600 0.035 0.000 1.045 97 S CA 1.243 59.495 58.200 0.086 0.000 0.940 97 S CB -0.276 62.965 63.200 0.068 0.000 0.863 97 S HN 0.427 nan 8.310 nan 0.000 0.539 98 T N 0.013 114.561 114.554 -0.011 0.000 3.051 98 T HA 0.040 4.392 4.350 0.003 0.000 0.269 98 T C 0.932 175.595 174.700 -0.062 0.000 1.127 98 T CA 0.860 62.876 62.100 -0.141 0.000 1.107 98 T CB -0.424 68.243 68.868 -0.335 0.000 0.898 98 T HN 0.376 nan 8.240 nan 0.000 0.517 99 R N -0.025 120.466 120.500 -0.015 0.000 4.023 99 R HA -0.115 4.227 4.340 0.003 0.000 0.368 99 R C -0.229 176.035 176.300 -0.059 0.000 1.187 99 R CA 1.066 57.152 56.100 -0.025 0.000 1.089 99 R CB -2.189 28.098 30.300 -0.022 0.000 1.574 99 R HN 0.597 nan 8.270 nan 0.000 0.564 100 K N 0.801 121.128 120.400 -0.122 0.000 2.218 100 K HA 0.371 4.693 4.320 0.003 0.000 0.276 100 K C 0.184 176.536 176.600 -0.414 0.000 1.022 100 K CA -0.340 55.802 56.287 -0.241 0.000 0.946 100 K CB 1.355 33.695 32.500 -0.267 0.000 1.000 100 K HN -0.178 nan 8.250 nan 0.000 0.468 101 V N 4.590 124.341 119.914 -0.272 0.000 2.333 101 V HA 0.231 4.353 4.120 0.003 0.000 0.274 101 V C -0.725 175.330 176.094 -0.064 0.000 1.028 101 V CA -0.726 61.473 62.300 -0.168 0.000 0.851 101 V CB -0.609 31.193 31.823 -0.035 0.000 1.000 101 V HN 0.551 nan 8.190 nan 0.000 0.456 102 Y N 2.280 122.733 120.300 0.256 0.000 2.654 102 Y HA 0.820 5.372 4.550 0.003 0.000 0.327 102 Y C 0.459 176.447 175.900 0.148 0.000 1.122 102 Y CA -1.703 56.560 58.100 0.271 0.000 1.227 102 Y CB 1.356 40.035 38.460 0.365 0.000 1.370 102 Y HN 0.562 nan 8.280 nan 0.000 0.528 103 A N 1.418 124.434 122.820 0.327 0.000 2.536 103 A HA 0.512 4.834 4.320 0.003 0.000 0.329 103 A C -0.715 176.947 177.584 0.130 0.000 1.321 103 A CA -0.581 51.578 52.037 0.202 0.000 0.804 103 A CB -0.273 18.921 19.000 0.323 0.000 1.126 103 A HN 0.798 nan 8.150 nan 0.000 0.480 104 M N 2.280 121.925 119.600 0.074 0.000 2.188 104 M HA 0.203 4.685 4.480 0.003 0.000 0.354 104 M C 0.240 176.551 176.300 0.018 0.000 1.342 104 M CA 0.267 55.589 55.300 0.038 0.000 1.117 104 M CB 0.419 33.017 32.600 -0.002 0.000 1.670 104 M HN 0.599 nan 8.290 nan 0.000 0.466 105 K N 4.297 124.702 120.400 0.008 0.000 2.183 105 K HA 0.476 4.798 4.320 0.003 0.000 0.274 105 K C -1.705 174.834 176.600 -0.102 0.000 1.009 105 K CA -0.617 55.657 56.287 -0.022 0.000 0.888 105 K CB 0.833 33.337 32.500 0.007 0.000 1.078 105 K HN 0.545 nan 8.250 nan 0.000 0.459 106 L N 4.976 126.110 121.223 -0.148 0.000 2.317 106 L HA 0.453 4.795 4.340 0.003 0.000 0.281 106 L C -0.812 175.961 176.870 -0.161 0.000 1.024 106 L CA -0.392 54.258 54.840 -0.317 0.000 0.810 106 L CB 1.584 43.385 42.059 -0.430 0.000 1.240 106 L HN 0.539 nan 8.230 nan 0.000 0.427 107 L N 2.085 123.211 121.223 -0.163 0.000 2.343 107 L HA 0.380 4.722 4.340 0.003 0.000 0.278 107 L C 0.134 177.121 176.870 0.195 0.000 0.996 107 L CA -0.453 54.402 54.840 0.025 0.000 0.831 107 L CB 1.882 43.880 42.059 -0.102 0.000 1.232 107 L HN 0.543 nan 8.230 nan 0.000 0.413 108 S N 2.804 118.692 115.700 0.312 0.000 2.457 108 S HA 0.055 4.527 4.470 0.003 0.000 0.294 108 S C 1.214 175.875 174.600 0.103 0.000 1.201 108 S CA -0.161 58.207 58.200 0.280 0.000 1.112 108 S CB 0.196 63.560 63.200 0.274 0.000 1.018 108 S HN 0.582 nan 8.310 nan 0.000 0.511 109 K N 3.417 123.816 120.400 -0.001 0.000 2.002 109 K HA -0.130 4.192 4.320 0.003 0.000 0.209 109 K C 1.694 178.361 176.600 0.111 0.000 1.048 109 K CA 1.554 57.876 56.287 0.058 0.000 0.930 109 K CB -0.304 32.144 32.500 -0.087 0.000 0.714 109 K HN 0.764 nan 8.250 nan 0.000 0.438 110 F N 2.384 122.241 119.950 -0.154 0.000 2.095 110 F HA -0.208 4.321 4.527 0.003 0.000 0.298 110 F C 1.966 177.636 175.800 -0.217 0.000 1.104 110 F CA 1.799 59.491 58.000 -0.513 0.000 1.232 110 F CB -0.478 38.038 39.000 -0.807 0.000 0.987 110 F HN 0.082 nan 8.300 nan 0.000 0.475 111 E N -0.486 119.368 120.200 -0.578 0.000 2.482 111 E HA -0.151 4.200 4.350 0.003 0.000 0.196 111 E C 2.087 178.675 176.600 -0.020 0.000 1.047 111 E CA 0.505 56.591 56.400 -0.523 0.000 0.869 111 E CB -0.231 29.328 29.700 -0.234 0.000 0.836 111 E HN 0.607 nan 8.360 nan 0.000 0.520 112 M N 0.292 119.913 119.600 0.035 0.000 2.510 112 M HA 0.106 4.588 4.480 0.003 0.000 0.256 112 M C 1.462 177.807 176.300 0.076 0.000 1.132 112 M CA 0.631 55.942 55.300 0.019 0.000 1.105 112 M CB 0.383 32.928 32.600 -0.092 0.000 1.375 112 M HN 0.206 nan 8.290 nan 0.000 0.477 113 I N -3.101 117.526 120.570 0.096 0.000 3.708 113 I HA 0.187 4.359 4.170 0.003 0.000 0.302 113 I C 2.246 178.397 176.117 0.057 0.000 1.255 113 I CA 0.488 61.865 61.300 0.128 0.000 1.362 113 I CB -1.053 37.092 38.000 0.242 0.000 1.100 113 I HN 0.059 nan 8.210 nan 0.000 0.434 114 K N 2.114 122.483 120.400 -0.052 0.000 2.001 114 K HA 0.020 4.342 4.320 0.003 0.000 0.208 114 K C 2.527 179.118 176.600 -0.015 0.000 1.048 114 K CA 1.950 58.191 56.287 -0.077 0.000 0.932 114 K CB -1.539 30.794 32.500 -0.279 0.000 0.715 114 K HN 0.523 nan 8.250 nan 0.000 0.437 115 R N 1.144 121.661 120.500 0.028 0.000 2.369 115 R HA 0.135 4.477 4.340 0.003 0.000 0.200 115 R C 1.634 177.992 176.300 0.097 0.000 1.046 115 R CA 1.478 57.630 56.100 0.087 0.000 1.057 115 R CB -1.707 28.714 30.300 0.202 0.000 0.888 115 R HN 1.499 nan 8.270 nan 0.000 0.474 116 S N -1.309 114.436 115.700 0.074 0.000 3.533 116 S HA -0.157 4.315 4.470 0.003 0.000 0.347 116 S C -0.594 174.041 174.600 0.058 0.000 1.101 116 S CA 0.989 59.223 58.200 0.057 0.000 1.009 116 S CB -2.161 61.061 63.200 0.038 0.000 0.916 116 S HN 0.659 nan 8.310 nan 0.000 0.496 117 D N 1.794 122.246 120.400 0.087 0.000 2.736 117 D HA 0.420 5.062 4.640 0.003 0.000 0.293 117 D C 0.993 177.286 176.300 -0.012 0.000 1.241 117 D CA 0.418 54.478 54.000 0.101 0.000 0.965 117 D CB 0.773 41.706 40.800 0.222 0.000 0.992 117 D HN 0.556 nan 8.370 nan 0.000 0.510 118 S N -0.265 115.373 115.700 -0.102 0.000 2.671 118 S HA 0.391 4.862 4.470 0.003 0.000 0.220 118 S C 0.628 174.900 174.600 -0.547 0.000 0.951 118 S CA -0.305 57.745 58.200 -0.250 0.000 0.932 118 S CB 0.120 63.264 63.200 -0.093 0.000 0.777 118 S HN 0.239 nan 8.310 nan 0.000 0.508 119 A N 0.816 123.284 122.820 -0.586 0.000 2.475 119 A HA 0.532 4.854 4.320 0.003 0.000 0.300 119 A C -0.468 176.786 177.584 -0.550 0.000 1.089 119 A CA -0.696 50.815 52.037 -0.877 0.000 0.948 119 A CB -0.612 18.126 19.000 -0.437 0.000 1.508 119 A HN 0.872 nan 8.150 nan 0.000 0.385 120 F N -0.374 119.167 119.950 -0.681 0.000 2.915 120 F HA 0.370 4.899 4.527 0.003 0.000 0.347 120 F C 0.543 176.264 175.800 -0.133 0.000 1.104 120 F CA -0.246 57.592 58.000 -0.270 0.000 1.126 120 F CB -0.312 38.591 39.000 -0.161 0.000 1.145 120 F HN 0.336 nan 8.300 nan 0.000 0.541 121 F N -2.461 117.193 119.950 -0.493 0.000 2.678 121 F HA 0.369 4.898 4.527 0.003 0.000 0.291 121 F C 1.314 177.038 175.800 -0.126 0.000 1.123 121 F CA -1.230 56.551 58.000 -0.366 0.000 1.395 121 F CB -1.341 37.217 39.000 -0.737 0.000 1.121 121 F HN -0.080 nan 8.300 nan 0.000 0.592 122 W N 2.992 124.378 121.300 0.144 0.000 2.341 122 W HA -0.149 4.513 4.660 0.003 0.000 0.283 122 W C 2.417 178.966 176.519 0.051 0.000 1.215 122 W CA 2.088 59.529 57.345 0.161 0.000 1.211 122 W CB -0.422 29.061 29.460 0.039 0.000 1.131 122 W HN 0.302 nan 8.180 nan 0.000 0.552 123 E N 0.401 120.750 120.200 0.248 0.000 2.158 123 E HA -0.219 4.133 4.350 0.003 0.000 0.191 123 E C 1.727 178.318 176.600 -0.015 0.000 0.982 123 E CA 1.473 57.978 56.400 0.176 0.000 0.823 123 E CB -0.938 28.934 29.700 0.288 0.000 0.766 123 E HN 0.509 nan 8.360 nan 0.000 0.468 124 E N 1.375 121.597 120.200 0.038 0.000 2.274 124 E HA -0.151 4.201 4.350 0.003 0.000 0.194 124 E C 2.281 178.779 176.600 -0.170 0.000 0.996 124 E CA 0.336 56.706 56.400 -0.051 0.000 0.840 124 E CB 0.067 29.850 29.700 0.138 0.000 0.772 124 E HN 0.185 nan 8.360 nan 0.000 0.491 125 R N 0.618 121.037 120.500 -0.134 0.000 2.052 125 R HA -0.136 4.206 4.340 0.003 0.000 0.226 125 R C 2.146 178.220 176.300 -0.377 0.000 1.145 125 R CA 1.688 57.629 56.100 -0.266 0.000 0.952 125 R CB -0.350 29.774 30.300 -0.293 0.000 0.847 125 R HN 0.138 nan 8.270 nan 0.000 0.431 126 D N 0.772 120.967 120.400 -0.342 0.000 2.156 126 D HA -0.228 4.414 4.640 0.003 0.000 0.190 126 D C 1.964 178.058 176.300 -0.344 0.000 0.998 126 D CA 2.033 55.765 54.000 -0.446 0.000 0.842 126 D CB -0.390 40.285 40.800 -0.209 0.000 0.974 126 D HN 0.324 nan 8.370 nan 0.000 0.447 127 I N 0.038 120.376 120.570 -0.387 0.000 2.087 127 I HA -0.337 3.835 4.170 0.003 0.000 0.240 127 I C 2.792 178.635 176.117 -0.456 0.000 1.054 127 I CA 1.368 62.361 61.300 -0.512 0.000 1.311 127 I CB -0.254 37.231 38.000 -0.859 0.000 1.024 127 I HN 0.175 nan 8.210 nan 0.000 0.402 128 M N -0.512 118.777 119.600 -0.519 0.000 2.296 128 M HA -0.144 4.338 4.480 0.003 0.000 0.265 128 M C 2.057 178.240 176.300 -0.195 0.000 1.064 128 M CA 1.663 56.726 55.300 -0.394 0.000 1.109 128 M CB -0.290 32.102 32.600 -0.347 0.000 1.396 128 M HN 0.350 nan 8.290 nan 0.000 0.430 129 A N -1.835 120.909 122.820 -0.126 0.000 2.252 129 A HA 0.193 4.515 4.320 0.003 0.000 0.213 129 A C 1.435 179.184 177.584 0.276 0.000 1.188 129 A CA 0.134 52.195 52.037 0.039 0.000 0.863 129 A CB -0.025 18.860 19.000 -0.192 0.000 0.893 129 A HN 0.438 nan 8.150 nan 0.000 0.495 130 F N -0.998 118.835 119.950 -0.195 0.000 2.640 130 F HA 0.330 4.859 4.527 0.003 0.000 0.285 130 F C 1.654 177.413 175.800 -0.069 0.000 1.031 130 F CA 0.187 58.118 58.000 -0.115 0.000 1.240 130 F CB 0.426 39.358 39.000 -0.114 0.000 1.011 130 F HN 0.095 nan 8.300 nan 0.000 0.656 131 A N 2.245 125.116 122.820 0.084 0.000 2.993 131 A HA 0.015 4.336 4.320 0.003 0.000 0.281 131 A C -0.121 177.472 177.584 0.015 0.000 1.847 131 A CA -0.211 51.849 52.037 0.038 0.000 1.470 131 A CB -1.929 17.067 19.000 -0.006 0.000 1.028 131 A HN 0.532 nan 8.150 nan 0.000 0.604 132 N N 1.171 119.876 118.700 0.009 0.000 2.386 132 N HA 0.181 4.922 4.740 0.003 0.000 0.273 132 N C -0.293 175.216 175.510 -0.002 0.000 1.331 132 N CA 1.022 54.069 53.050 -0.005 0.000 0.891 132 N CB 0.310 38.786 38.487 -0.018 0.000 1.139 132 N HN 0.265 nan 8.380 nan 0.000 0.487 133 S N 2.225 117.919 115.700 -0.009 0.000 2.547 133 S HA 0.500 4.972 4.470 0.003 0.000 0.270 133 S C -2.553 172.008 174.600 -0.064 0.000 1.150 133 S CA -1.110 57.075 58.200 -0.024 0.000 0.850 133 S CB 1.523 64.757 63.200 0.057 0.000 1.118 133 S HN 0.545 nan 8.310 nan 0.000 0.461 134 P HA 0.331 nan 4.420 nan 0.000 0.261 134 P C 0.154 177.315 177.300 -0.232 0.000 1.268 134 P CA 0.140 63.078 63.100 -0.270 0.000 0.833 134 P CB -0.016 31.401 31.700 -0.472 0.000 1.231 135 W N -0.664 120.651 121.300 0.025 0.000 2.996 135 W HA 0.159 4.821 4.660 0.003 0.000 0.270 135 W C 0.043 176.607 176.519 0.076 0.000 1.280 135 W CA -0.258 57.113 57.345 0.043 0.000 1.549 135 W CB 0.535 30.020 29.460 0.041 0.000 1.079 135 W HN -0.372 nan 8.180 nan 0.000 0.629 136 V N 1.123 121.181 119.914 0.241 0.000 2.547 136 V HA 0.236 4.358 4.120 0.003 0.000 0.299 136 V C 0.101 176.245 176.094 0.084 0.000 1.040 136 V CA -1.176 61.232 62.300 0.180 0.000 0.913 136 V CB 1.891 33.760 31.823 0.076 0.000 0.992 136 V HN -0.355 nan 8.190 nan 0.000 0.449 137 V N 4.034 124.001 119.914 0.088 0.000 2.415 137 V HA 0.114 4.236 4.120 0.003 0.000 0.267 137 V C 0.544 176.572 176.094 -0.110 0.000 1.042 137 V CA 0.072 62.381 62.300 0.015 0.000 1.000 137 V CB 0.809 32.677 31.823 0.076 0.000 1.015 137 V HN 0.973 nan 8.190 nan 0.000 0.478 138 Q N 3.863 123.546 119.800 -0.195 0.000 2.300 138 Q HA 0.148 4.490 4.340 0.003 0.000 0.280 138 Q C -0.332 175.370 176.000 -0.497 0.000 1.033 138 Q CA 0.208 55.822 55.803 -0.315 0.000 0.903 138 Q CB 0.642 29.176 28.738 -0.341 0.000 1.195 138 Q HN 0.618 nan 8.270 nan 0.000 0.386 139 L N 6.043 127.100 121.223 -0.277 0.000 2.259 139 L HA 0.187 4.529 4.340 0.003 0.000 0.288 139 L C -0.375 176.482 176.870 -0.022 0.000 1.051 139 L CA 0.105 54.830 54.840 -0.191 0.000 0.824 139 L CB 0.152 42.139 42.059 -0.121 0.000 1.206 139 L HN 0.926 nan 8.230 nan 0.000 0.429 140 F N 4.520 124.369 119.950 -0.168 0.000 2.179 140 F HA 0.015 4.543 4.527 0.003 0.000 0.292 140 F C -0.045 175.256 175.800 -0.831 0.000 1.089 140 F CA 0.192 57.869 58.000 -0.539 0.000 1.295 140 F CB 0.300 38.830 39.000 -0.783 0.000 1.041 140 F HN 0.395 nan 8.300 nan 0.000 0.487 141 Y N -0.732 119.710 120.300 0.236 0.000 2.504 141 Y HA 0.624 5.176 4.550 0.003 0.000 0.344 141 Y C -0.512 175.525 175.900 0.230 0.000 1.023 141 Y CA -1.698 56.544 58.100 0.236 0.000 1.020 141 Y CB 1.535 40.200 38.460 0.341 0.000 1.282 141 Y HN -0.185 nan 8.280 nan 0.000 0.454 142 A N 3.797 126.763 122.820 0.244 0.000 2.363 142 A HA 0.800 5.121 4.320 0.003 0.000 0.296 142 A C -1.455 176.097 177.584 -0.053 0.000 1.237 142 A CA -0.544 51.451 52.037 -0.070 0.000 0.773 142 A CB -0.157 18.544 19.000 -0.498 0.000 1.153 142 A HN 0.637 nan 8.150 nan 0.000 0.473 143 F N 0.530 120.509 119.950 0.048 0.000 2.603 143 F HA 0.836 5.365 4.527 0.003 0.000 0.317 143 F C -0.427 175.607 175.800 0.389 0.000 1.066 143 F CA -1.023 57.069 58.000 0.153 0.000 0.941 143 F CB 1.385 40.504 39.000 0.198 0.000 1.291 143 F HN 0.655 nan 8.300 nan 0.000 0.472 144 Q N 0.511 120.577 119.800 0.444 0.000 2.496 144 Q HA 0.745 5.087 4.340 0.003 0.000 0.286 144 Q C -1.963 174.299 176.000 0.436 0.000 1.103 144 Q CA -0.828 55.220 55.803 0.409 0.000 0.813 144 Q CB 3.020 31.949 28.738 0.318 0.000 1.444 144 Q HN 0.787 nan 8.270 nan 0.000 0.443 145 D N -0.315 120.313 120.400 0.380 0.000 2.898 145 D HA 0.174 4.816 4.640 0.003 0.000 0.266 145 D C 0.108 176.404 176.300 -0.006 0.000 1.173 145 D CA 0.093 54.260 54.000 0.278 0.000 1.078 145 D CB -0.187 40.813 40.800 0.334 0.000 1.326 145 D HN 0.610 nan 8.370 nan 0.000 0.622 146 D N -0.330 119.913 120.400 -0.262 0.000 2.123 146 D HA -0.116 4.525 4.640 0.003 0.000 0.200 146 D C 1.634 177.724 176.300 -0.350 0.000 0.976 146 D CA 1.205 54.807 54.000 -0.663 0.000 0.831 146 D CB -0.205 39.958 40.800 -1.063 0.000 0.974 146 D HN 0.372 nan 8.370 nan 0.000 0.469 147 R N -1.397 118.993 120.500 -0.184 0.000 2.128 147 R HA 0.178 4.520 4.340 0.003 0.000 0.211 147 R C 0.383 176.445 176.300 -0.397 0.000 1.067 147 R CA 0.471 56.415 56.100 -0.261 0.000 1.010 147 R CB 0.101 30.215 30.300 -0.310 0.000 0.922 147 R HN 0.242 nan 8.270 nan 0.000 0.457 148 Y N -0.372 119.900 120.300 -0.046 0.000 2.693 148 Y HA 0.483 5.035 4.550 0.003 0.000 0.331 148 Y C 0.098 175.824 175.900 -0.291 0.000 1.092 148 Y CA -1.186 56.789 58.100 -0.207 0.000 1.131 148 Y CB 1.332 39.548 38.460 -0.406 0.000 1.318 148 Y HN -0.244 nan 8.280 nan 0.000 0.510 149 L N 0.245 121.298 121.223 -0.282 0.000 2.304 149 L HA 0.554 4.896 4.340 0.003 0.000 0.268 149 L C -1.599 174.839 176.870 -0.719 0.000 1.010 149 L CA -1.047 53.582 54.840 -0.351 0.000 0.813 149 L CB 1.915 43.686 42.059 -0.480 0.000 1.315 149 L HN 0.606 nan 8.230 nan 0.000 0.445 150 Y N 0.474 120.616 120.300 -0.263 0.000 2.504 150 Y HA 0.543 5.094 4.550 0.003 0.000 0.344 150 Y C -0.444 175.277 175.900 -0.297 0.000 1.023 150 Y CA -0.774 57.048 58.100 -0.464 0.000 1.020 150 Y CB 2.183 39.921 38.460 -1.203 0.000 1.282 150 Y HN 0.295 nan 8.280 nan 0.000 0.454 151 M N 3.867 123.448 119.600 -0.032 0.000 2.090 151 M HA 0.390 4.872 4.480 0.003 0.000 0.277 151 M C -1.544 174.787 176.300 0.052 0.000 0.935 151 M CA -0.829 54.472 55.300 0.001 0.000 0.966 151 M CB 1.805 34.394 32.600 -0.019 0.000 1.635 151 M HN 0.329 nan 8.290 nan 0.000 0.446 152 V N 3.652 123.646 119.914 0.133 0.000 2.389 152 V HA 0.431 4.553 4.120 0.003 0.000 0.264 152 V C 0.111 176.223 176.094 0.029 0.000 1.049 152 V CA -0.098 62.292 62.300 0.151 0.000 0.932 152 V CB 0.155 32.168 31.823 0.318 0.000 1.011 152 V HN 0.865 nan 8.190 nan 0.000 0.475 153 M N 3.704 123.318 119.600 0.024 0.000 2.528 153 M HA 0.469 4.951 4.480 0.003 0.000 0.321 153 M C 0.195 176.462 176.300 -0.055 0.000 1.153 153 M CA -0.675 54.554 55.300 -0.118 0.000 0.951 153 M CB 2.094 34.675 32.600 -0.031 0.000 1.705 153 M HN 0.831 nan 8.290 nan 0.000 0.451 154 E N 1.371 121.382 120.200 -0.315 0.000 2.502 154 E HA -0.068 4.284 4.350 0.003 0.000 0.261 154 E C -1.341 175.372 176.600 0.188 0.000 0.974 154 E CA 0.004 56.404 56.400 -0.000 0.000 0.936 154 E CB 0.362 30.010 29.700 -0.086 0.000 0.926 154 E HN 0.533 nan 8.360 nan 0.000 0.459 155 Y N 4.196 124.600 120.300 0.173 0.000 2.309 155 Y HA 0.205 4.757 4.550 0.003 0.000 0.327 155 Y C -0.339 175.651 175.900 0.150 0.000 1.172 155 Y CA -1.020 57.181 58.100 0.168 0.000 1.280 155 Y CB 0.994 39.566 38.460 0.186 0.000 1.234 155 Y HN 0.499 nan 8.280 nan 0.000 0.512 156 M N 9.138 128.500 119.600 -0.397 0.000 2.065 156 M HA 0.243 4.725 4.480 0.003 0.000 0.332 156 M C -2.216 173.708 176.300 -0.628 0.000 0.988 156 M CA -1.734 53.346 55.300 -0.366 0.000 0.944 156 M CB 1.093 33.655 32.600 -0.064 0.000 1.357 156 M HN 0.463 nan 8.290 nan 0.000 0.388 157 P HA 0.013 nan 4.420 nan 0.000 0.239 157 P C 1.388 178.438 177.300 -0.416 0.000 1.184 157 P CA 0.711 63.464 63.100 -0.579 0.000 0.760 157 P CB 0.206 31.737 31.700 -0.282 0.000 0.884 158 G N -0.740 107.862 108.800 -0.330 0.000 2.453 158 G HA2 0.331 4.293 3.960 0.003 0.000 0.215 158 G HA3 0.331 4.293 3.960 0.003 0.000 0.215 158 G C 0.748 175.462 174.900 -0.310 0.000 1.147 158 G CA 0.540 45.491 45.100 -0.247 0.000 0.802 158 G HN 0.573 nan 8.290 nan 0.000 0.535 159 G N 0.264 108.834 108.800 -0.383 0.000 2.661 159 G HA2 0.122 4.084 3.960 0.003 0.000 0.685 159 G HA3 0.122 4.084 3.960 0.003 0.000 0.685 159 G C -0.639 174.311 174.900 0.084 0.000 1.298 159 G CA -0.162 44.776 45.100 -0.270 0.000 0.855 159 G HN 0.611 nan 8.290 nan 0.000 0.560 160 D N -0.490 120.047 120.400 0.227 0.000 2.384 160 D HA 0.340 4.982 4.640 0.003 0.000 0.244 160 D C 1.789 178.098 176.300 0.016 0.000 1.251 160 D CA -0.879 53.183 54.000 0.103 0.000 0.961 160 D CB 0.397 41.254 40.800 0.095 0.000 1.116 160 D HN 0.280 nan 8.370 nan 0.000 0.484 161 L N 0.413 121.610 121.223 -0.043 0.000 2.376 161 L HA -0.093 4.249 4.340 0.003 0.000 0.219 161 L C 2.127 178.987 176.870 -0.017 0.000 1.133 161 L CA 0.818 55.609 54.840 -0.082 0.000 0.816 161 L CB -0.497 41.474 42.059 -0.147 0.000 0.933 161 L HN 0.481 nan 8.230 nan 0.000 0.449 162 V N -2.856 117.066 119.914 0.013 0.000 2.488 162 V HA -0.159 3.963 4.120 0.003 0.000 0.246 162 V C 2.166 178.296 176.094 0.060 0.000 1.046 162 V CA 1.624 63.954 62.300 0.049 0.000 1.053 162 V CB -1.000 30.853 31.823 0.051 0.000 0.679 162 V HN 0.470 nan 8.190 nan 0.000 0.458 163 N N 0.418 119.158 118.700 0.066 0.000 2.258 163 N HA -0.200 4.542 4.740 0.003 0.000 0.187 163 N C 1.896 177.452 175.510 0.075 0.000 1.012 163 N CA 1.848 54.941 53.050 0.071 0.000 0.870 163 N CB -0.010 38.522 38.487 0.076 0.000 0.977 163 N HN 0.642 nan 8.380 nan 0.000 0.434 164 L N 0.512 121.777 121.223 0.070 0.000 2.022 164 L HA 0.006 4.348 4.340 0.003 0.000 0.204 164 L C 2.397 179.381 176.870 0.189 0.000 1.076 164 L CA 0.685 55.606 54.840 0.136 0.000 0.749 164 L CB -0.188 41.851 42.059 -0.034 0.000 0.903 164 L HN 0.151 nan 8.230 nan 0.000 0.439 165 M N -0.474 119.200 119.600 0.125 0.000 2.623 165 M HA -0.167 4.314 4.480 0.003 0.000 0.258 165 M C 1.933 178.301 176.300 0.114 0.000 1.067 165 M CA 1.630 57.014 55.300 0.141 0.000 1.068 165 M CB -0.231 32.449 32.600 0.134 0.000 1.409 165 M HN 0.456 nan 8.290 nan 0.000 0.504 166 S N -1.557 114.198 115.700 0.090 0.000 2.497 166 S HA 0.097 4.569 4.470 0.003 0.000 0.218 166 S C 1.151 175.761 174.600 0.016 0.000 1.023 166 S CA -0.010 58.218 58.200 0.047 0.000 0.913 166 S CB -0.208 63.013 63.200 0.035 0.000 0.800 166 S HN 0.542 nan 8.310 nan 0.000 0.505 167 N N -0.692 118.018 118.700 0.016 0.000 2.282 167 N HA 0.272 5.014 4.740 0.003 0.000 0.185 167 N C -0.988 174.312 175.510 -0.350 0.000 1.099 167 N CA 0.112 53.075 53.050 -0.146 0.000 0.878 167 N CB 0.434 38.818 38.487 -0.171 0.000 0.993 167 N HN 0.353 nan 8.380 nan 0.000 0.481 168 Y N -0.267 120.086 120.300 0.088 0.000 2.605 168 Y HA 0.309 4.861 4.550 0.003 0.000 0.343 168 Y C -0.751 175.196 175.900 0.078 0.000 1.036 168 Y CA -1.202 56.972 58.100 0.123 0.000 1.065 168 Y CB 1.271 39.914 38.460 0.305 0.000 1.288 168 Y HN -0.252 nan 8.280 nan 0.000 0.481 169 D N 1.028 121.544 120.400 0.193 0.000 2.514 169 D HA 0.253 4.895 4.640 0.003 0.000 0.267 169 D C -0.944 175.368 176.300 0.020 0.000 1.165 169 D CA -0.124 53.921 54.000 0.076 0.000 0.958 169 D CB 0.444 41.248 40.800 0.008 0.000 0.992 169 D HN 0.268 nan 8.370 nan 0.000 0.506 170 V N 4.224 124.211 119.914 0.120 0.000 2.800 170 V HA -0.072 4.050 4.120 0.003 0.000 0.299 170 V C -1.655 174.408 176.094 -0.051 0.000 1.151 170 V CA -0.171 62.209 62.300 0.133 0.000 1.297 170 V CB -0.063 31.917 31.823 0.262 0.000 0.835 170 V HN 0.464 nan 8.190 nan 0.000 0.484 171 P HA 0.315 nan 4.420 nan 0.000 0.281 171 P C 0.774 178.030 177.300 -0.075 0.000 1.264 171 P CA -0.634 62.319 63.100 -0.244 0.000 0.824 171 P CB 0.956 32.357 31.700 -0.499 0.000 1.092 172 E N 0.313 120.466 120.200 -0.079 0.000 2.110 172 E HA -0.195 4.157 4.350 0.003 0.000 0.193 172 E C 1.488 178.081 176.600 -0.011 0.000 0.988 172 E CA 1.204 57.581 56.400 -0.039 0.000 0.804 172 E CB -0.094 29.535 29.700 -0.119 0.000 0.745 172 E HN 0.407 nan 8.360 nan 0.000 0.458 173 K N -0.182 120.197 120.400 -0.035 0.000 2.144 173 K HA -0.220 4.102 4.320 0.003 0.000 0.209 173 K C 1.817 178.604 176.600 0.312 0.000 1.047 173 K CA 1.722 58.049 56.287 0.066 0.000 0.927 173 K CB -0.170 32.356 32.500 0.044 0.000 0.716 173 K HN 0.242 nan 8.250 nan 0.000 0.454 174 W N 0.013 121.349 121.300 0.060 0.000 2.480 174 W HA 0.138 4.800 4.660 0.003 0.000 0.299 174 W C 2.416 179.092 176.519 0.262 0.000 1.187 174 W CA 0.361 57.789 57.345 0.138 0.000 1.347 174 W CB -1.023 28.524 29.460 0.145 0.000 1.121 174 W HN 0.052 nan 8.180 nan 0.000 0.533 175 A N 0.219 123.304 122.820 0.442 0.000 2.178 175 A HA -0.161 4.161 4.320 0.003 0.000 0.218 175 A C 2.070 179.890 177.584 0.393 0.000 1.157 175 A CA 1.602 53.843 52.037 0.340 0.000 0.689 175 A CB -0.715 18.410 19.000 0.208 0.000 0.787 175 A HN 0.305 nan 8.150 nan 0.000 0.465 176 R N -1.812 118.894 120.500 0.343 0.000 2.090 176 R HA -0.032 4.310 4.340 0.003 0.000 0.228 176 R C 1.828 178.443 176.300 0.525 0.000 1.110 176 R CA 1.319 57.627 56.100 0.347 0.000 0.973 176 R CB -0.287 30.014 30.300 0.003 0.000 0.869 176 R HN 0.554 nan 8.270 nan 0.000 0.440 177 F N 0.026 120.152 119.950 0.293 0.000 2.025 177 F HA -0.200 4.329 4.527 0.003 0.000 0.291 177 F C 1.589 177.415 175.800 0.045 0.000 1.150 177 F CA 1.448 59.513 58.000 0.107 0.000 1.166 177 F CB -0.510 38.401 39.000 -0.149 0.000 0.995 177 F HN -0.054 nan 8.300 nan 0.000 0.474 178 Y N 0.632 121.306 120.300 0.623 0.000 2.283 178 Y HA -0.265 4.287 4.550 0.003 0.000 0.285 178 Y C 2.661 178.774 175.900 0.354 0.000 1.176 178 Y CA 1.851 60.226 58.100 0.459 0.000 1.229 178 Y CB -1.476 37.211 38.460 0.377 0.000 0.975 178 Y HN 0.147 nan 8.280 nan 0.000 0.537 179 T N -0.551 114.277 114.554 0.455 0.000 2.698 179 T HA -0.118 4.234 4.350 0.003 0.000 0.260 179 T C 2.187 177.108 174.700 0.369 0.000 1.044 179 T CA 1.378 63.727 62.100 0.414 0.000 1.149 179 T CB -0.548 68.536 68.868 0.360 0.000 0.864 179 T HN 0.409 nan 8.240 nan 0.000 0.419 180 A N 0.925 123.975 122.820 0.383 0.000 2.121 180 A HA -0.020 4.302 4.320 0.003 0.000 0.218 180 A C 1.999 179.516 177.584 -0.113 0.000 1.154 180 A CA 1.127 53.269 52.037 0.174 0.000 0.679 180 A CB -0.409 18.534 19.000 -0.095 0.000 0.795 180 A HN 0.530 nan 8.150 nan 0.000 0.458 181 E N -0.836 119.234 120.200 -0.216 0.000 2.435 181 E HA 0.006 4.358 4.350 0.003 0.000 0.195 181 E C 1.521 177.832 176.600 -0.483 0.000 1.029 181 E CA 0.366 56.518 56.400 -0.413 0.000 0.865 181 E CB 0.138 29.674 29.700 -0.272 0.000 0.833 181 E HN 0.423 nan 8.360 nan 0.000 0.510 182 V N 0.032 119.855 119.914 -0.152 0.000 2.426 182 V HA -0.162 3.960 4.120 0.003 0.000 0.242 182 V C 2.184 178.206 176.094 -0.120 0.000 1.036 182 V CA 0.807 63.029 62.300 -0.131 0.000 1.044 182 V CB 0.253 32.125 31.823 0.082 0.000 0.688 182 V HN 0.102 nan 8.190 nan 0.000 0.462 183 V N 0.331 120.273 119.914 0.046 0.000 2.317 183 V HA -0.329 3.793 4.120 0.003 0.000 0.251 183 V C 2.301 178.402 176.094 0.013 0.000 1.065 183 V CA 2.192 64.576 62.300 0.140 0.000 1.049 183 V CB -0.777 31.156 31.823 0.184 0.000 0.651 183 V HN 0.434 nan 8.190 nan 0.000 0.450 184 L N 0.227 121.346 121.223 -0.173 0.000 2.027 184 L HA -0.080 4.262 4.340 0.003 0.000 0.206 184 L C 2.585 179.118 176.870 -0.561 0.000 1.074 184 L CA 1.576 56.250 54.840 -0.277 0.000 0.745 184 L CB -0.747 41.171 42.059 -0.235 0.000 0.898 184 L HN 0.353 nan 8.230 nan 0.000 0.433 185 A N -0.842 121.356 122.820 -1.037 0.000 2.248 185 A HA -0.007 4.315 4.320 0.003 0.000 0.210 185 A C 2.097 179.505 177.584 -0.294 0.000 1.174 185 A CA 0.934 52.513 52.037 -0.763 0.000 0.750 185 A CB -0.361 18.252 19.000 -0.645 0.000 0.780 185 A HN 0.386 nan 8.150 nan 0.000 0.478 186 L N -2.024 119.032 121.223 -0.279 0.000 2.349 186 L HA 0.050 4.392 4.340 0.003 0.000 0.200 186 L C 1.988 178.520 176.870 -0.564 0.000 1.064 186 L CA 0.921 55.531 54.840 -0.383 0.000 0.821 186 L CB -0.143 41.719 42.059 -0.329 0.000 1.027 186 L HN 0.288 nan 8.230 nan 0.000 0.476 187 D N 0.204 120.472 120.400 -0.220 0.000 2.384 187 D HA -0.114 4.528 4.640 0.003 0.000 0.222 187 D C 1.863 178.174 176.300 0.019 0.000 0.976 187 D CA 0.939 54.922 54.000 -0.028 0.000 0.915 187 D CB 0.389 41.294 40.800 0.175 0.000 0.896 187 D HN 0.305 nan 8.370 nan 0.000 0.523 188 A N 0.171 122.988 122.820 -0.006 0.000 1.826 188 A HA -0.054 4.268 4.320 0.003 0.000 0.214 188 A C 2.219 179.860 177.584 0.094 0.000 1.212 188 A CA 0.880 52.983 52.037 0.110 0.000 0.605 188 A CB -0.718 18.404 19.000 0.202 0.000 0.861 188 A HN 0.317 nan 8.150 nan 0.000 0.447 189 I N -0.487 120.104 120.570 0.035 0.000 2.916 189 I HA -0.203 3.969 4.170 0.003 0.000 0.267 189 I C 2.031 178.281 176.117 0.222 0.000 1.263 189 I CA 0.913 62.283 61.300 0.117 0.000 1.471 189 I CB -0.485 37.598 38.000 0.139 0.000 1.089 189 I HN 0.494 nan 8.210 nan 0.000 0.468 190 H N -0.815 118.323 119.070 0.113 0.000 2.384 190 H HA 0.047 4.605 4.556 0.003 0.000 0.300 190 H C 1.992 177.392 175.328 0.121 0.000 1.057 190 H CA 0.755 56.858 56.048 0.090 0.000 1.370 190 H CB 0.255 30.029 29.762 0.019 0.000 1.417 190 H HN 0.131 nan 8.280 nan 0.000 0.527 191 S N 0.322 116.169 115.700 0.245 0.000 2.634 191 S HA 0.083 4.555 4.470 0.003 0.000 0.221 191 S C 1.423 176.132 174.600 0.180 0.000 0.952 191 S CA 0.010 58.320 58.200 0.183 0.000 0.930 191 S CB 0.207 63.500 63.200 0.154 0.000 0.780 191 S HN 0.341 nan 8.310 nan 0.000 0.498 192 M N 0.664 120.406 119.600 0.236 0.000 2.495 192 M HA 0.145 4.627 4.480 0.003 0.000 0.237 192 M C 1.352 177.884 176.300 0.386 0.000 1.131 192 M CA 0.391 55.860 55.300 0.282 0.000 1.032 192 M CB 0.074 32.831 32.600 0.261 0.000 1.513 192 M HN 0.541 nan 8.290 nan 0.000 0.488 193 G N 0.051 109.015 108.800 0.274 0.000 2.238 193 G HA2 -0.237 3.725 3.960 0.003 0.000 0.217 193 G HA3 -0.237 3.725 3.960 0.003 0.000 0.217 193 G C 0.065 174.929 174.900 -0.060 0.000 0.996 193 G CA -0.296 44.832 45.100 0.045 0.000 0.632 193 G HN 0.387 nan 8.290 nan 0.000 0.503 194 F N 0.004 120.001 119.950 0.079 0.000 2.561 194 F HA 0.883 5.411 4.527 0.003 0.000 0.312 194 F C 1.040 176.891 175.800 0.085 0.000 1.105 194 F CA -0.845 57.199 58.000 0.072 0.000 1.092 194 F CB 0.574 39.630 39.000 0.092 0.000 1.893 194 F HN 0.002 nan 8.300 nan 0.000 0.555 195 I N -0.450 120.338 120.570 0.363 0.000 2.735 195 I HA 0.045 4.216 4.170 0.003 0.000 0.287 195 I C 0.026 176.263 176.117 0.200 0.000 1.452 195 I CA -0.468 60.959 61.300 0.213 0.000 1.061 195 I CB 2.090 40.143 38.000 0.089 0.000 1.383 195 I HN 0.585 nan 8.210 nan 0.000 0.425 196 H N 5.947 125.063 119.070 0.077 0.000 2.266 196 H HA 0.197 4.755 4.556 0.003 0.000 0.309 196 H C 1.008 176.323 175.328 -0.022 0.000 1.054 196 H CA 2.415 58.461 56.048 -0.005 0.000 1.328 196 H CB 0.593 30.287 29.762 -0.115 0.000 1.407 196 H HN 0.655 nan 8.280 nan 0.000 0.508 197 R N -1.185 119.417 120.500 0.170 0.000 3.185 197 R HA -0.155 4.186 4.340 0.003 0.000 0.363 197 R C -0.366 175.983 176.300 0.081 0.000 0.469 197 R CA 1.237 57.373 56.100 0.061 0.000 1.474 197 R CB -1.532 28.787 30.300 0.032 0.000 1.772 197 R HN 0.309 nan 8.270 nan 0.000 0.336 198 D N 1.627 122.153 120.400 0.209 0.000 2.505 198 D HA 0.328 4.970 4.640 0.003 0.000 0.242 198 D C -0.898 175.352 176.300 -0.082 0.000 1.136 198 D CA -0.121 53.938 54.000 0.098 0.000 0.954 198 D CB 0.915 41.777 40.800 0.104 0.000 1.002 198 D HN 0.060 nan 8.370 nan 0.000 0.512 199 V N 4.682 124.489 119.914 -0.179 0.000 2.239 199 V HA 0.362 4.484 4.120 0.003 0.000 0.267 199 V C 0.206 176.010 176.094 -0.484 0.000 1.056 199 V CA -0.683 61.389 62.300 -0.380 0.000 0.830 199 V CB 0.092 31.753 31.823 -0.271 0.000 1.090 199 V HN 0.346 nan 8.190 nan 0.000 0.459 200 K N 3.271 123.350 120.400 -0.535 0.000 2.466 200 K HA 0.711 5.033 4.320 0.003 0.000 0.260 200 K C -2.714 173.520 176.600 -0.611 0.000 1.011 200 K CA -2.032 53.801 56.287 -0.758 0.000 0.871 200 K CB 1.911 34.143 32.500 -0.446 0.000 1.404 200 K HN -0.035 nan 8.250 nan 0.000 0.450 201 P HA -0.110 nan 4.420 nan 0.000 0.223 201 P C -0.008 177.170 177.300 -0.204 0.000 1.151 201 P CA 0.964 63.822 63.100 -0.403 0.000 0.787 201 P CB 0.075 31.651 31.700 -0.207 0.000 0.788 202 D N -0.719 119.596 120.400 -0.142 0.000 2.263 202 D HA -0.089 4.553 4.640 0.003 0.000 0.208 202 D C 0.764 177.015 176.300 -0.081 0.000 0.971 202 D CA 0.977 54.936 54.000 -0.068 0.000 0.867 202 D CB -0.268 40.511 40.800 -0.034 0.000 0.929 202 D HN 0.199 nan 8.370 nan 0.000 0.492 203 N N -0.023 118.585 118.700 -0.154 0.000 2.238 203 N HA 0.120 4.862 4.740 0.003 0.000 0.222 203 N C -0.210 175.200 175.510 -0.167 0.000 1.133 203 N CA 0.095 53.053 53.050 -0.152 0.000 0.854 203 N CB 0.551 38.910 38.487 -0.214 0.000 1.041 203 N HN 0.232 nan 8.380 nan 0.000 0.510 204 M N 1.089 120.596 119.600 -0.154 0.000 2.125 204 M HA 0.371 4.853 4.480 0.003 0.000 0.321 204 M C -0.922 175.365 176.300 -0.021 0.000 0.983 204 M CA -0.569 54.665 55.300 -0.111 0.000 0.934 204 M CB 2.115 34.604 32.600 -0.185 0.000 1.542 204 M HN -0.311 nan 8.290 nan 0.000 0.424 205 L N 3.887 125.130 121.223 0.034 0.000 2.331 205 L HA 0.715 5.056 4.340 0.003 0.000 0.268 205 L C -0.426 176.483 176.870 0.065 0.000 1.015 205 L CA -0.763 54.114 54.840 0.062 0.000 0.807 205 L CB 1.808 43.921 42.059 0.090 0.000 1.293 205 L HN 0.718 nan 8.230 nan 0.000 0.451 206 L N 1.566 122.804 121.223 0.025 0.000 2.372 206 L HA 0.326 4.668 4.340 0.003 0.000 0.274 206 L C -0.494 176.361 176.870 -0.025 0.000 0.988 206 L CA -0.981 53.872 54.840 0.022 0.000 0.833 206 L CB 1.845 43.897 42.059 -0.011 0.000 1.236 206 L HN 0.578 nan 8.230 nan 0.000 0.410 207 D N 2.184 122.597 120.400 0.021 0.000 2.382 207 D HA -0.015 4.627 4.640 0.003 0.000 0.240 207 D C 0.742 177.021 176.300 -0.036 0.000 1.146 207 D CA -0.598 53.401 54.000 -0.002 0.000 0.897 207 D CB 0.996 41.825 40.800 0.049 0.000 1.197 207 D HN 0.470 nan 8.370 nan 0.000 0.432 208 K N 0.128 120.502 120.400 -0.043 0.000 2.589 208 K HA -0.121 4.201 4.320 0.003 0.000 0.195 208 K C 1.140 177.711 176.600 -0.048 0.000 1.042 208 K CA 0.947 57.206 56.287 -0.048 0.000 0.940 208 K CB -0.427 32.063 32.500 -0.016 0.000 0.776 208 K HN 0.203 nan 8.250 nan 0.000 0.487 209 S N -0.641 115.036 115.700 -0.039 0.000 2.517 209 S HA 0.251 4.723 4.470 0.003 0.000 0.214 209 S C 1.466 175.907 174.600 -0.264 0.000 0.991 209 S CA 0.134 58.293 58.200 -0.068 0.000 0.906 209 S CB 0.368 63.619 63.200 0.086 0.000 0.789 209 S HN 0.705 nan 8.310 nan 0.000 0.513 210 G N 1.283 109.951 108.800 -0.220 0.000 2.258 210 G HA2 -0.219 3.742 3.960 0.003 0.000 0.233 210 G HA3 -0.219 3.742 3.960 0.003 0.000 0.233 210 G C 0.141 174.897 174.900 -0.240 0.000 1.006 210 G CA -0.062 44.863 45.100 -0.292 0.000 0.620 210 G HN 0.537 nan 8.290 nan 0.000 0.511 211 H N -0.156 118.944 119.070 0.050 0.000 2.408 211 H HA 0.650 5.208 4.556 0.003 0.000 0.352 211 H C 0.582 176.030 175.328 0.199 0.000 1.607 211 H CA 0.684 56.837 56.048 0.174 0.000 1.445 211 H CB 0.958 30.813 29.762 0.155 0.000 1.664 211 H HN 0.501 nan 8.280 nan 0.000 0.605 212 L N -0.435 121.060 121.223 0.454 0.000 2.341 212 L HA 0.511 4.853 4.340 0.003 0.000 0.267 212 L C -1.009 176.095 176.870 0.391 0.000 1.009 212 L CA -0.629 54.426 54.840 0.359 0.000 0.819 212 L CB 1.672 43.936 42.059 0.342 0.000 1.323 212 L HN 0.482 nan 8.230 nan 0.000 0.425 213 K N 3.581 124.139 120.400 0.263 0.000 2.536 213 K HA 0.592 4.914 4.320 0.003 0.000 0.269 213 K C -1.704 174.995 176.600 0.166 0.000 0.965 213 K CA -0.784 55.659 56.287 0.260 0.000 0.860 213 K CB 2.446 35.060 32.500 0.190 0.000 1.423 213 K HN 0.511 nan 8.250 nan 0.000 0.438 214 L N 0.996 122.327 121.223 0.180 0.000 2.334 214 L HA 0.850 5.191 4.340 0.003 0.000 0.272 214 L C -0.179 176.814 176.870 0.205 0.000 1.020 214 L CA -0.858 54.030 54.840 0.081 0.000 0.812 214 L CB 1.632 43.661 42.059 -0.051 0.000 1.264 214 L HN 0.774 nan 8.230 nan 0.000 0.439 215 A N 0.704 123.584 122.820 0.101 0.000 2.504 215 A HA 0.673 4.995 4.320 0.003 0.000 0.285 215 A C -1.189 176.429 177.584 0.056 0.000 1.261 215 A CA -0.384 51.811 52.037 0.263 0.000 0.741 215 A CB 1.319 20.442 19.000 0.205 0.000 1.327 215 A HN 0.794 nan 8.150 nan 0.000 0.441 216 D N -2.056 118.482 120.400 0.229 0.000 5.167 216 D HA -0.166 4.476 4.640 0.003 0.000 0.237 216 D C -0.880 175.414 176.300 -0.010 0.000 1.278 216 D CA 1.029 55.125 54.000 0.160 0.000 1.266 216 D CB -1.231 39.610 40.800 0.068 0.000 0.704 216 D HN 0.535 nan 8.370 nan 0.000 0.350 217 F N 1.968 121.924 119.950 0.012 0.000 2.815 217 F HA 0.389 4.918 4.527 0.003 0.000 0.323 217 F C 2.021 177.783 175.800 -0.063 0.000 1.151 217 F CA -0.215 57.685 58.000 -0.166 0.000 1.191 217 F CB 0.747 39.644 39.000 -0.171 0.000 1.069 217 F HN 0.430 nan 8.300 nan 0.000 0.514 218 G N 0.729 109.649 108.800 0.200 0.000 2.491 218 G HA2 -0.329 3.633 3.960 0.003 0.000 0.218 218 G HA3 -0.329 3.633 3.960 0.003 0.000 0.218 218 G C 1.753 176.748 174.900 0.159 0.000 1.180 218 G CA 1.866 47.145 45.100 0.300 0.000 0.774 218 G HN 0.369 nan 8.290 nan 0.000 0.562 219 T N -0.848 113.723 114.554 0.027 0.000 2.977 219 T HA -0.075 4.277 4.350 0.003 0.000 0.271 219 T C 1.556 176.269 174.700 0.021 0.000 1.105 219 T CA 0.675 62.782 62.100 0.010 0.000 1.116 219 T CB -0.972 67.895 68.868 -0.001 0.000 0.878 219 T HN 0.255 nan 8.240 nan 0.000 0.509 220 C N 1.259 120.552 119.300 -0.011 0.000 2.865 220 C HA 0.507 4.969 4.460 0.003 0.000 0.365 220 C C 0.468 175.573 174.990 0.193 0.000 1.330 220 C CA -0.558 58.506 59.018 0.077 0.000 2.106 220 C CB -0.527 27.267 27.740 0.090 0.000 2.590 220 C HN 0.789 nan 8.230 nan 0.000 0.754 221 M N 0.542 120.320 119.600 0.296 0.000 2.431 221 M HA 0.355 4.837 4.480 0.003 0.000 0.213 221 M C -0.453 175.847 176.300 -0.000 0.000 0.955 221 M CA -0.124 55.268 55.300 0.155 0.000 0.844 221 M CB 0.389 33.026 32.600 0.061 0.000 2.440 221 M HN 0.770 nan 8.290 nan 0.000 0.434 222 K N 4.705 124.943 120.400 -0.270 0.000 2.491 222 K HA 0.274 4.595 4.320 0.003 0.000 0.279 222 K C -0.333 176.105 176.600 -0.270 0.000 1.026 222 K CA 0.513 56.475 56.287 -0.543 0.000 1.070 222 K CB -0.191 31.930 32.500 -0.632 0.000 0.887 222 K HN 0.786 nan 8.250 nan 0.000 0.481 223 M N 3.031 122.497 119.600 -0.224 0.000 2.240 223 M HA 0.076 4.558 4.480 0.003 0.000 0.333 223 M C 1.317 177.522 176.300 -0.157 0.000 1.110 223 M CA -0.398 54.802 55.300 -0.166 0.000 1.173 223 M CB 0.670 33.194 32.600 -0.128 0.000 1.458 223 M HN 1.000 nan 8.290 nan 0.000 0.458 224 N N 3.639 122.250 118.700 -0.147 0.000 2.267 224 N HA -0.013 4.729 4.740 0.003 0.000 0.266 224 N C 0.562 176.028 175.510 -0.073 0.000 1.295 224 N CA 0.179 53.165 53.050 -0.106 0.000 0.914 224 N CB -0.004 38.430 38.487 -0.089 0.000 1.083 224 N HN 0.668 nan 8.380 nan 0.000 0.507 225 K N -0.617 119.757 120.400 -0.044 0.000 2.009 225 K HA -0.244 4.078 4.320 0.003 0.000 0.210 225 K C 1.199 177.791 176.600 -0.014 0.000 1.049 225 K CA 2.120 58.392 56.287 -0.025 0.000 0.929 225 K CB -0.519 31.974 32.500 -0.012 0.000 0.714 225 K HN 0.844 nan 8.250 nan 0.000 0.440 226 E N -0.073 120.127 120.200 0.000 0.000 2.479 226 E HA 0.130 4.482 4.350 0.003 0.000 0.193 226 E C 0.868 177.472 176.600 0.006 0.000 1.049 226 E CA 0.355 56.765 56.400 0.016 0.000 0.870 226 E CB 0.359 30.087 29.700 0.047 0.000 0.944 226 E HN 0.561 nan 8.360 nan 0.000 0.492 227 G N 0.553 109.335 108.800 -0.030 0.000 2.201 227 G HA2 -0.206 3.756 3.960 0.003 0.000 0.212 227 G HA3 -0.206 3.756 3.960 0.003 0.000 0.212 227 G C 0.348 175.189 174.900 -0.099 0.000 0.994 227 G CA 0.265 45.334 45.100 -0.051 0.000 0.644 227 G HN 0.119 nan 8.290 nan 0.000 0.508 228 M N -0.388 119.126 119.600 -0.144 0.000 2.416 228 M HA 0.808 5.290 4.480 0.003 0.000 0.227 228 M C 0.255 176.276 176.300 -0.465 0.000 1.063 228 M CA -0.655 54.454 55.300 -0.318 0.000 1.192 228 M CB 1.197 33.535 32.600 -0.436 0.000 1.274 228 M HN 0.125 nan 8.290 nan 0.000 0.645 229 V N 0.115 119.557 119.914 -0.787 0.000 3.000 229 V HA 0.408 4.530 4.120 0.003 0.000 0.300 229 V C -0.935 174.632 176.094 -0.878 0.000 1.251 229 V CA -0.870 61.026 62.300 -0.673 0.000 0.972 229 V CB 2.777 34.311 31.823 -0.482 0.000 1.065 229 V HN 0.776 nan 8.190 nan 0.000 0.431 230 R N 2.147 122.342 120.500 -0.509 0.000 2.343 230 R HA 0.802 5.144 4.340 0.003 0.000 0.320 230 R C -1.278 174.880 176.300 -0.237 0.000 0.956 230 R CA -0.171 55.762 56.100 -0.278 0.000 0.836 230 R CB 1.361 31.672 30.300 0.019 0.000 1.151 230 R HN 0.862 nan 8.270 nan 0.000 0.450 231 C N 4.120 123.279 119.300 -0.236 0.000 3.050 231 C HA 0.291 4.752 4.460 0.003 0.000 0.416 231 C C -1.501 173.447 174.990 -0.071 0.000 0.994 231 C CA -0.693 58.233 59.018 -0.154 0.000 1.222 231 C CB 0.873 28.505 27.740 -0.181 0.000 1.612 231 C HN 0.986 nan 8.230 nan 0.000 0.550 232 D N 3.838 124.218 120.400 -0.032 0.000 3.035 232 D HA 0.343 4.985 4.640 0.003 0.000 0.290 232 D C 0.070 176.368 176.300 -0.003 0.000 1.360 232 D CA -0.040 53.954 54.000 -0.011 0.000 0.862 232 D CB 0.540 41.330 40.800 -0.016 0.000 1.078 232 D HN 0.721 nan 8.370 nan 0.000 0.487 233 T N -2.302 112.260 114.554 0.013 0.000 2.952 233 T HA 0.717 5.069 4.350 0.003 0.000 0.305 233 T C -0.247 174.468 174.700 0.025 0.000 1.064 233 T CA -1.153 60.953 62.100 0.011 0.000 1.008 233 T CB 1.787 70.660 68.868 0.007 0.000 1.078 233 T HN 0.143 nan 8.240 nan 0.000 0.459 234 A N 2.371 125.191 122.820 -0.000 0.000 2.354 234 A HA 0.777 5.099 4.320 0.003 0.000 0.269 234 A C -0.078 177.510 177.584 0.008 0.000 1.109 234 A CA -0.597 51.432 52.037 -0.014 0.000 0.800 234 A CB 0.165 19.134 19.000 -0.052 0.000 1.045 234 A HN 1.202 nan 8.150 nan 0.000 0.489 235 V N 0.277 120.192 119.914 0.003 0.000 2.851 235 V HA 0.870 4.992 4.120 0.003 0.000 0.307 235 V C 0.257 176.361 176.094 0.016 0.000 1.129 235 V CA -0.033 62.274 62.300 0.012 0.000 0.932 235 V CB 0.859 32.693 31.823 0.019 0.000 1.024 235 V HN 2.458 nan 8.190 nan 0.000 0.426 236 G N 1.806 110.624 108.800 0.029 0.000 2.619 236 G HA2 0.081 4.043 3.960 0.003 0.000 0.686 236 G HA3 0.081 4.043 3.960 0.003 0.000 0.686 236 G C -0.427 174.520 174.900 0.079 0.000 1.256 236 G CA -0.414 44.716 45.100 0.049 0.000 0.826 236 G HN 0.969 nan 8.290 nan 0.000 0.619 237 T N 2.446 117.059 114.554 0.098 0.000 2.946 237 T HA 0.360 4.711 4.350 0.003 0.000 0.311 237 T C -0.867 173.923 174.700 0.150 0.000 1.063 237 T CA 0.716 62.888 62.100 0.120 0.000 1.139 237 T CB 1.018 69.987 68.868 0.168 0.000 0.994 237 T HN 0.409 nan 8.240 nan 0.000 0.547 238 P HA 0.086 nan 4.420 nan 0.000 0.240 238 P C 0.997 178.344 177.300 0.077 0.000 1.190 238 P CA 0.346 63.485 63.100 0.064 0.000 0.781 238 P CB 0.294 31.878 31.700 -0.194 0.000 0.931 239 D N -1.258 119.164 120.400 0.036 0.000 2.149 239 D HA -0.073 4.569 4.640 0.003 0.000 0.201 239 D C 0.719 177.020 176.300 0.003 0.000 0.972 239 D CA 1.245 55.214 54.000 -0.052 0.000 0.835 239 D CB 0.044 40.663 40.800 -0.301 0.000 0.966 239 D HN 0.238 nan 8.370 nan 0.000 0.476 240 Y N 0.571 121.018 120.300 0.244 0.000 2.468 240 Y HA 0.278 4.830 4.550 0.003 0.000 0.268 240 Y C 0.921 177.026 175.900 0.342 0.000 1.177 240 Y CA -0.392 57.891 58.100 0.305 0.000 1.265 240 Y CB 0.235 38.798 38.460 0.171 0.000 1.103 240 Y HN -0.088 nan 8.280 nan 0.000 0.522 241 I N 0.815 121.588 120.570 0.339 0.000 2.588 241 I HA 0.057 4.229 4.170 0.003 0.000 0.283 241 I C 0.315 176.302 176.117 -0.217 0.000 1.119 241 I CA 0.005 61.366 61.300 0.102 0.000 1.419 241 I CB 0.596 38.658 38.000 0.103 0.000 1.394 241 I HN 0.070 nan 8.210 nan 0.000 0.562 242 S N 8.183 123.597 115.700 -0.477 0.000 2.580 242 S HA 0.137 4.609 4.470 0.003 0.000 0.266 242 S C -1.863 172.177 174.600 -0.933 0.000 1.354 242 S CA -0.855 56.733 58.200 -1.020 0.000 1.008 242 S CB 0.415 63.248 63.200 -0.611 0.000 0.898 242 S HN 0.571 nan 8.310 nan 0.000 0.555 243 P HA 0.005 nan 4.420 nan 0.000 0.234 243 P C 1.376 178.444 177.300 -0.387 0.000 1.175 243 P CA 0.383 63.085 63.100 -0.663 0.000 0.801 243 P CB 0.069 31.384 31.700 -0.642 0.000 0.891 244 E N 0.180 120.167 120.200 -0.355 0.000 2.072 244 E HA -0.062 4.290 4.350 0.003 0.000 0.190 244 E C 1.797 178.288 176.600 -0.181 0.000 0.982 244 E CA 1.149 57.438 56.400 -0.186 0.000 0.803 244 E CB -1.389 28.248 29.700 -0.105 0.000 0.755 244 E HN 0.037 nan 8.360 nan 0.000 0.453 245 V N 1.406 121.088 119.914 -0.386 0.000 2.759 245 V HA -0.187 3.935 4.120 0.003 0.000 0.256 245 V C 2.309 178.277 176.094 -0.210 0.000 1.080 245 V CA 1.292 63.353 62.300 -0.398 0.000 1.101 245 V CB -0.496 31.001 31.823 -0.543 0.000 0.698 245 V HN 0.157 nan 8.190 nan 0.000 0.477 246 L N 1.502 122.565 121.223 -0.268 0.000 2.013 246 L HA 0.073 4.415 4.340 0.003 0.000 0.204 246 L C 2.501 179.229 176.870 -0.237 0.000 1.081 246 L CA 2.647 57.306 54.840 -0.301 0.000 0.751 246 L CB -1.044 40.782 42.059 -0.389 0.000 0.901 246 L HN 0.195 nan 8.230 nan 0.000 0.440 247 K N -0.264 120.016 120.400 -0.200 0.000 2.633 247 K HA -0.029 4.293 4.320 0.003 0.000 0.193 247 K C 2.028 178.585 176.600 -0.072 0.000 1.033 247 K CA 1.228 57.435 56.287 -0.134 0.000 0.980 247 K CB -1.661 30.774 32.500 -0.107 0.000 0.800 247 K HN 0.766 nan 8.250 nan 0.000 0.493 248 S N -0.286 115.387 115.700 -0.046 0.000 2.404 248 S HA -0.125 4.347 4.470 0.003 0.000 0.223 248 S C 1.338 175.929 174.600 -0.015 0.000 1.040 248 S CA 0.593 58.802 58.200 0.015 0.000 0.957 248 S CB -0.367 62.912 63.200 0.132 0.000 0.826 248 S HN 0.713 nan 8.310 nan 0.000 0.491 249 Q N 2.018 121.790 119.800 -0.047 0.000 3.186 249 Q HA 0.185 4.527 4.340 0.003 0.000 0.346 249 Q C 0.483 176.454 176.000 -0.049 0.000 1.137 249 Q CA 0.714 56.484 55.803 -0.055 0.000 1.199 249 Q CB -1.467 27.209 28.738 -0.104 0.000 0.986 249 Q HN 0.894 nan 8.270 nan 0.000 0.426 250 G N 2.600 111.382 108.800 -0.030 0.000 2.462 250 G HA2 0.072 4.034 3.960 0.003 0.000 0.283 250 G HA3 0.072 4.034 3.960 0.003 0.000 0.283 250 G C 0.049 174.933 174.900 -0.026 0.000 1.043 250 G CA -0.067 45.017 45.100 -0.027 0.000 1.300 250 G HN 1.338 nan 8.290 nan 0.000 0.518 251 G N 0.238 109.026 108.800 -0.019 0.000 2.361 251 G HA2 0.513 4.475 3.960 0.003 0.000 0.299 251 G HA3 0.513 4.475 3.960 0.003 0.000 0.299 251 G C -0.609 174.286 174.900 -0.008 0.000 1.544 251 G CA -0.265 44.825 45.100 -0.016 0.000 0.860 251 G HN 0.377 nan 8.290 nan 0.000 0.610 252 D N 1.034 121.429 120.400 -0.008 0.000 2.542 252 D HA 0.296 4.938 4.640 0.003 0.000 0.242 252 D C 1.183 177.498 176.300 0.025 0.000 1.207 252 D CA 0.909 54.908 54.000 -0.000 0.000 1.172 252 D CB 0.239 41.028 40.800 -0.017 0.000 1.126 252 D HN 0.699 nan 8.370 nan 0.000 0.500 253 G N 0.964 109.777 108.800 0.020 0.000 2.403 253 G HA2 0.260 4.222 3.960 0.003 0.000 0.259 253 G HA3 0.260 4.222 3.960 0.003 0.000 0.259 253 G C -0.890 174.009 174.900 -0.002 0.000 1.244 253 G CA -0.344 44.776 45.100 0.033 0.000 0.849 253 G HN 0.425 nan 8.290 nan 0.000 0.532 254 Y N 3.327 123.535 120.300 -0.153 0.000 2.301 254 Y HA 0.414 4.966 4.550 0.003 0.000 0.334 254 Y C -1.205 174.619 175.900 -0.126 0.000 1.158 254 Y CA -1.209 56.756 58.100 -0.225 0.000 1.266 254 Y CB 0.659 39.046 38.460 -0.121 0.000 1.153 254 Y HN 0.725 nan 8.280 nan 0.000 0.453 255 Y N 2.209 122.398 120.300 -0.185 0.000 2.562 255 Y HA 0.978 5.530 4.550 0.003 0.000 0.343 255 Y C 0.426 176.208 175.900 -0.197 0.000 1.025 255 Y CA -1.029 56.993 58.100 -0.130 0.000 1.082 255 Y CB 1.127 39.527 38.460 -0.101 0.000 1.264 255 Y HN 0.503 nan 8.280 nan 0.000 0.478 256 G N 1.005 109.856 108.800 0.085 0.000 2.829 256 G HA2 0.356 4.318 3.960 0.003 0.000 0.173 256 G HA3 0.356 4.318 3.960 0.003 0.000 0.173 256 G C -0.134 174.736 174.900 -0.049 0.000 1.476 256 G CA -1.067 44.025 45.100 -0.013 0.000 1.072 256 G HN 0.745 nan 8.290 nan 0.000 0.577 257 R N -0.296 120.095 120.500 -0.181 0.000 2.427 257 R HA 0.313 4.655 4.340 0.003 0.000 0.262 257 R C 1.122 177.159 176.300 -0.438 0.000 0.943 257 R CA 0.134 55.986 56.100 -0.413 0.000 1.081 257 R CB 0.263 30.024 30.300 -0.897 0.000 1.166 257 R HN 0.359 nan 8.270 nan 0.000 0.534 258 E N 0.520 120.639 120.200 -0.135 0.000 2.472 258 E HA -0.124 4.228 4.350 0.003 0.000 0.200 258 E C 1.154 177.776 176.600 0.036 0.000 1.046 258 E CA 1.024 57.465 56.400 0.069 0.000 0.871 258 E CB -0.190 29.636 29.700 0.210 0.000 0.806 258 E HN 0.629 nan 8.360 nan 0.000 0.533 259 C N -0.930 118.301 119.300 -0.115 0.000 2.594 259 C HA 0.148 4.610 4.460 0.003 0.000 0.265 259 C C 1.511 176.445 174.990 -0.094 0.000 1.351 259 C CA -0.385 58.545 59.018 -0.147 0.000 1.744 259 C CB -0.047 27.478 27.740 -0.359 0.000 1.890 259 C HN 0.111 nan 8.230 nan 0.000 0.551 260 D N 0.202 120.503 120.400 -0.164 0.000 2.271 260 D HA 0.022 4.664 4.640 0.003 0.000 0.206 260 D C 1.874 178.167 176.300 -0.011 0.000 0.967 260 D CA 0.845 54.770 54.000 -0.126 0.000 0.867 260 D CB -0.357 40.321 40.800 -0.204 0.000 0.960 260 D HN 0.747 nan 8.370 nan 0.000 0.509 261 W N 0.770 122.061 121.300 -0.014 0.000 2.379 261 W HA -0.130 4.531 4.660 0.003 0.000 0.307 261 W C 2.366 178.704 176.519 -0.302 0.000 1.200 261 W CA -0.118 57.083 57.345 -0.240 0.000 1.297 261 W CB -0.357 29.042 29.460 -0.102 0.000 1.140 261 W HN 0.057 nan 8.180 nan 0.000 0.507 262 W N 1.669 123.007 121.300 0.064 0.000 2.335 262 W HA -0.233 4.429 4.660 0.003 0.000 0.311 262 W C 1.862 178.428 176.519 0.079 0.000 1.213 262 W CA 2.183 59.576 57.345 0.080 0.000 1.274 262 W CB -1.132 28.368 29.460 0.068 0.000 1.148 262 W HN -0.239 nan 8.180 nan 0.000 0.498 263 S N 1.004 117.009 115.700 0.508 0.000 2.387 263 S HA -0.206 4.266 4.470 0.003 0.000 0.230 263 S C 1.920 176.634 174.600 0.189 0.000 1.035 263 S CA 1.779 60.214 58.200 0.392 0.000 1.014 263 S CB -0.678 62.652 63.200 0.216 0.000 0.836 263 S HN 0.175 nan 8.310 nan 0.000 0.466 264 V N 1.304 121.258 119.914 0.067 0.000 2.427 264 V HA -0.103 4.018 4.120 0.003 0.000 0.248 264 V C 2.531 178.709 176.094 0.141 0.000 1.051 264 V CA 1.797 64.151 62.300 0.090 0.000 1.048 264 V CB -1.274 30.530 31.823 -0.032 0.000 0.666 264 V HN 0.589 nan 8.190 nan 0.000 0.456 265 G N -0.305 108.523 108.800 0.048 0.000 2.418 265 G HA2 -0.190 3.771 3.960 0.003 0.000 0.217 265 G HA3 -0.190 3.771 3.960 0.003 0.000 0.217 265 G C 1.581 176.530 174.900 0.082 0.000 1.158 265 G CA 1.109 46.335 45.100 0.209 0.000 0.771 265 G HN 0.407 nan 8.290 nan 0.000 0.545 266 V N 0.378 120.292 119.914 -0.000 0.000 2.867 266 V HA -0.074 4.048 4.120 0.003 0.000 0.260 266 V C 2.119 178.451 176.094 0.398 0.000 1.099 266 V CA 1.457 63.793 62.300 0.061 0.000 1.122 266 V CB -0.524 31.391 31.823 0.154 0.000 0.708 266 V HN 0.436 nan 8.190 nan 0.000 0.490 267 F N -0.389 119.717 119.950 0.259 0.000 2.437 267 F HA 0.177 4.705 4.527 0.003 0.000 0.288 267 F C 1.846 177.762 175.800 0.193 0.000 1.085 267 F CA 0.812 58.962 58.000 0.250 0.000 1.430 267 F CB -0.225 38.820 39.000 0.076 0.000 1.120 267 F HN 0.011 nan 8.300 nan 0.000 0.556 268 L N -0.146 120.999 121.223 -0.131 0.000 2.353 268 L HA -0.213 4.129 4.340 0.003 0.000 0.220 268 L C 1.834 178.669 176.870 -0.057 0.000 1.133 268 L CA 1.618 56.321 54.840 -0.229 0.000 0.798 268 L CB -0.725 41.258 42.059 -0.127 0.000 0.922 268 L HN 0.349 nan 8.230 nan 0.000 0.445 269 Y N 0.854 121.121 120.300 -0.056 0.000 2.230 269 Y HA -0.176 4.376 4.550 0.003 0.000 0.294 269 Y C 2.583 178.479 175.900 -0.007 0.000 1.120 269 Y CA 1.695 59.777 58.100 -0.029 0.000 1.129 269 Y CB -0.073 38.325 38.460 -0.104 0.000 1.040 269 Y HN 0.263 nan 8.280 nan 0.000 0.519 270 E N -0.175 120.224 120.200 0.332 0.000 2.331 270 E HA -0.236 4.116 4.350 0.003 0.000 0.199 270 E C 1.899 178.586 176.600 0.144 0.000 1.008 270 E CA 1.441 57.996 56.400 0.258 0.000 0.843 270 E CB -0.184 29.720 29.700 0.340 0.000 0.761 270 E HN 0.551 nan 8.360 nan 0.000 0.507 271 M N -0.371 119.268 119.600 0.064 0.000 2.248 271 M HA 0.011 4.493 4.480 0.003 0.000 0.265 271 M C 1.686 177.982 176.300 -0.006 0.000 1.079 271 M CA 0.864 56.177 55.300 0.022 0.000 1.150 271 M CB 0.297 32.836 32.600 -0.102 0.000 1.366 271 M HN 0.202 nan 8.290 nan 0.000 0.433 272 L N -0.926 120.256 121.223 -0.070 0.000 2.585 272 L HA 0.073 4.415 4.340 0.003 0.000 0.226 272 L C 1.318 178.101 176.870 -0.144 0.000 1.113 272 L CA -0.141 54.643 54.840 -0.092 0.000 0.876 272 L CB 0.181 42.181 42.059 -0.098 0.000 1.072 272 L HN 0.116 nan 8.230 nan 0.000 0.468 273 V N -2.448 117.354 119.914 -0.187 0.000 3.431 273 V HA 0.454 4.576 4.120 0.003 0.000 0.255 273 V C 1.520 177.573 176.094 -0.069 0.000 1.403 273 V CA 0.562 62.750 62.300 -0.187 0.000 1.101 273 V CB 0.630 32.200 31.823 -0.422 0.000 0.891 273 V HN 0.375 nan 8.190 nan 0.000 0.446 274 G N 0.468 109.255 108.800 -0.022 0.000 2.284 274 G HA2 -0.170 3.792 3.960 0.003 0.000 0.216 274 G HA3 -0.170 3.792 3.960 0.003 0.000 0.216 274 G C -0.148 174.761 174.900 0.014 0.000 1.009 274 G CA 0.210 45.315 45.100 0.009 0.000 0.625 274 G HN 0.479 nan 8.290 nan 0.000 0.501 275 D N 0.723 121.140 120.400 0.028 0.000 2.414 275 D HA 0.612 5.254 4.640 0.003 0.000 0.241 275 D C 0.820 177.166 176.300 0.078 0.000 1.008 275 D CA 0.549 54.547 54.000 -0.003 0.000 1.001 275 D CB 1.279 42.060 40.800 -0.031 0.000 1.277 275 D HN 0.371 nan 8.370 nan 0.000 0.538 276 T N -2.218 112.314 114.554 -0.036 0.000 2.828 276 T HA 0.330 4.681 4.350 0.003 0.000 0.290 276 T C -1.916 172.627 174.700 -0.261 0.000 1.019 276 T CA -1.127 60.906 62.100 -0.111 0.000 1.031 276 T CB 1.200 69.942 68.868 -0.210 0.000 1.001 276 T HN 0.062 nan 8.240 nan 0.000 0.531 277 P HA 0.219 nan 4.420 nan 0.000 0.235 277 P C -0.056 176.643 177.300 -1.002 0.000 1.177 277 P CA 0.334 62.626 63.100 -1.346 0.000 0.785 277 P CB 0.046 30.444 31.700 -2.171 0.000 0.885 278 F N -1.935 117.923 119.950 -0.154 0.000 2.879 278 F HA 0.293 4.822 4.527 0.003 0.000 0.354 278 F C 0.429 176.248 175.800 0.031 0.000 1.291 278 F CA -1.682 56.295 58.000 -0.038 0.000 1.238 278 F CB -0.845 38.164 39.000 0.016 0.000 1.005 278 F HN -0.181 nan 8.300 nan 0.000 0.508 279 Y N 2.043 122.343 120.300 0.001 0.000 2.357 279 Y HA 0.600 5.152 4.550 0.003 0.000 0.340 279 Y C 0.060 175.969 175.900 0.014 0.000 1.260 279 Y CA -1.023 57.072 58.100 -0.007 0.000 1.425 279 Y CB 0.740 39.182 38.460 -0.029 0.000 1.326 279 Y HN 0.301 nan 8.280 nan 0.000 0.580 280 A N 3.857 126.172 122.820 -0.841 0.000 2.586 280 A HA 0.222 4.544 4.320 0.003 0.000 0.296 280 A C 0.326 177.479 177.584 -0.719 0.000 1.040 280 A CA -0.223 51.428 52.037 -0.642 0.000 0.701 280 A CB 0.087 18.936 19.000 -0.252 0.000 1.277 280 A HN 0.752 nan 8.150 nan 0.000 0.413 281 D N 0.967 121.074 120.400 -0.487 0.000 2.170 281 D HA -0.134 4.508 4.640 0.003 0.000 0.193 281 D C 0.732 176.912 176.300 -0.199 0.000 1.004 281 D CA 2.180 56.004 54.000 -0.293 0.000 0.860 281 D CB -0.356 40.347 40.800 -0.161 0.000 0.931 281 D HN 0.408 nan 8.370 nan 0.000 0.448 282 S N -0.470 115.123 115.700 -0.178 0.000 2.549 282 S HA 0.515 4.986 4.470 0.003 0.000 0.297 282 S C 1.673 176.185 174.600 -0.147 0.000 1.115 282 S CA -0.183 57.943 58.200 -0.124 0.000 1.059 282 S CB 1.850 64.996 63.200 -0.090 0.000 1.046 282 S HN 0.365 nan 8.310 nan 0.000 0.506 283 L N 2.073 123.213 121.223 -0.138 0.000 2.129 283 L HA -0.069 4.273 4.340 0.003 0.000 0.212 283 L C 1.984 178.686 176.870 -0.280 0.000 1.087 283 L CA 2.209 56.922 54.840 -0.212 0.000 0.757 283 L CB -1.751 40.222 42.059 -0.142 0.000 0.896 283 L HN 0.747 nan 8.230 nan 0.000 0.434 284 V N -0.866 118.977 119.914 -0.118 0.000 3.590 284 V HA 0.190 4.312 4.120 0.003 0.000 0.265 284 V C 2.669 178.760 176.094 -0.006 0.000 1.239 284 V CA 0.940 63.237 62.300 -0.004 0.000 1.117 284 V CB -0.500 31.334 31.823 0.018 0.000 0.818 284 V HN 0.626 nan 8.190 nan 0.000 0.451 285 G N -0.003 108.755 108.800 -0.069 0.000 2.492 285 G HA2 -0.096 3.866 3.960 0.003 0.000 0.214 285 G HA3 -0.096 3.866 3.960 0.003 0.000 0.214 285 G C 1.531 176.395 174.900 -0.060 0.000 1.147 285 G CA 1.092 46.154 45.100 -0.063 0.000 0.809 285 G HN 0.412 nan 8.290 nan 0.000 0.533 286 T N -0.248 114.243 114.554 -0.105 0.000 3.067 286 T HA 0.069 4.421 4.350 0.003 0.000 0.261 286 T C 1.734 176.445 174.700 0.019 0.000 1.110 286 T CA 0.298 62.362 62.100 -0.060 0.000 1.113 286 T CB -0.202 68.603 68.868 -0.104 0.000 0.917 286 T HN 0.460 nan 8.240 nan 0.000 0.499 287 Y N 0.543 120.825 120.300 -0.031 0.000 2.365 287 Y HA -0.020 4.532 4.550 0.003 0.000 0.293 287 Y C 2.825 178.682 175.900 -0.072 0.000 1.119 287 Y CA 0.014 58.080 58.100 -0.057 0.000 1.203 287 Y CB 0.293 38.722 38.460 -0.053 0.000 1.026 287 Y HN 0.156 nan 8.280 nan 0.000 0.549 288 S N -0.291 115.470 115.700 0.102 0.000 2.436 288 S HA -0.092 4.380 4.470 0.003 0.000 0.228 288 S C 1.802 176.409 174.600 0.012 0.000 1.014 288 S CA 0.560 58.782 58.200 0.036 0.000 0.950 288 S CB -0.016 63.199 63.200 0.024 0.000 0.784 288 S HN 0.277 nan 8.310 nan 0.000 0.504 289 K N 1.653 122.068 120.400 0.025 0.000 2.097 289 K HA 0.094 4.416 4.320 0.003 0.000 0.205 289 K C 1.875 178.409 176.600 -0.110 0.000 1.050 289 K CA 0.855 57.170 56.287 0.046 0.000 0.938 289 K CB -0.532 32.067 32.500 0.166 0.000 0.718 289 K HN 0.387 nan 8.250 nan 0.000 0.442 290 I N 1.063 121.487 120.570 -0.243 0.000 2.202 290 I HA -0.252 3.919 4.170 0.003 0.000 0.242 290 I C 2.488 178.499 176.117 -0.177 0.000 1.091 290 I CA 0.960 61.955 61.300 -0.509 0.000 1.368 290 I CB -0.233 37.574 38.000 -0.322 0.000 1.058 290 I HN 0.124 nan 8.210 nan 0.000 0.410 291 M N 0.397 119.945 119.600 -0.087 0.000 2.065 291 M HA -0.231 4.251 4.480 0.003 0.000 0.259 291 M C 0.884 177.178 176.300 -0.011 0.000 1.069 291 M CA 1.910 57.189 55.300 -0.034 0.000 1.110 291 M CB -1.450 31.123 32.600 -0.046 0.000 1.328 291 M HN 0.266 nan 8.290 nan 0.000 0.405 292 N N 0.766 119.446 118.700 -0.033 0.000 2.652 292 N HA -0.036 4.706 4.740 0.003 0.000 0.259 292 N C 1.212 176.695 175.510 -0.045 0.000 1.240 292 N CA -0.208 52.808 53.050 -0.056 0.000 0.951 292 N CB -0.252 38.222 38.487 -0.022 0.000 1.281 292 N HN 0.450 nan 8.380 nan 0.000 0.507 293 H N -0.354 118.715 119.070 -0.001 0.000 2.321 293 H HA -0.119 4.439 4.556 0.003 0.000 0.300 293 H C 2.072 177.475 175.328 0.125 0.000 1.087 293 H CA 1.664 57.761 56.048 0.080 0.000 1.319 293 H CB -0.393 29.457 29.762 0.147 0.000 1.379 293 H HN 0.286 nan 8.280 nan 0.000 0.501 294 K N 1.357 121.565 120.400 -0.320 0.000 2.228 294 K HA -0.205 4.117 4.320 0.003 0.000 0.205 294 K C 1.737 178.339 176.600 0.004 0.000 1.045 294 K CA 2.043 58.278 56.287 -0.086 0.000 0.931 294 K CB -0.915 31.494 32.500 -0.153 0.000 0.727 294 K HN 0.673 nan 8.250 nan 0.000 0.458 295 N N -1.529 117.170 118.700 -0.002 0.000 2.332 295 N HA 0.002 4.744 4.740 0.003 0.000 0.190 295 N C 1.778 177.323 175.510 0.058 0.000 1.117 295 N CA 0.888 53.952 53.050 0.024 0.000 0.883 295 N CB 0.840 39.328 38.487 0.002 0.000 1.089 295 N HN 0.495 nan 8.380 nan 0.000 0.480 296 S N -0.133 115.627 115.700 0.099 0.000 2.503 296 S HA 0.174 4.646 4.470 0.003 0.000 0.215 296 S C 0.552 175.239 174.600 0.145 0.000 1.003 296 S CA -0.452 57.825 58.200 0.128 0.000 0.910 296 S CB 0.065 63.358 63.200 0.154 0.000 0.790 296 S HN 0.154 nan 8.310 nan 0.000 0.514 297 L N 3.442 124.769 121.223 0.173 0.000 2.455 297 L HA 0.361 4.703 4.340 0.003 0.000 0.272 297 L C -0.908 175.898 176.870 -0.106 0.000 1.174 297 L CA 0.555 55.392 54.840 -0.005 0.000 0.869 297 L CB 0.623 42.696 42.059 0.024 0.000 1.130 297 L HN 0.509 nan 8.230 nan 0.000 0.474 298 T N 1.158 115.575 114.554 -0.228 0.000 3.435 298 T HA 0.333 4.685 4.350 0.003 0.000 0.344 298 T C -0.743 173.882 174.700 -0.124 0.000 1.211 298 T CA -0.716 61.304 62.100 -0.133 0.000 1.104 298 T CB 0.505 69.373 68.868 -0.001 0.000 1.196 298 T HN 0.213 nan 8.240 nan 0.000 0.471 299 F N 3.211 123.233 119.950 0.121 0.000 2.384 299 F HA 0.558 5.087 4.527 0.003 0.000 0.338 299 F C -0.843 174.978 175.800 0.035 0.000 1.103 299 F CA -1.597 56.448 58.000 0.074 0.000 1.157 299 F CB 0.310 39.319 39.000 0.015 0.000 1.167 299 F HN 0.436 nan 8.300 nan 0.000 0.529 300 P HA -0.058 nan 4.420 nan 0.000 0.291 300 P C -0.222 177.126 177.300 0.081 0.000 1.287 300 P CA -0.193 62.969 63.100 0.104 0.000 0.767 300 P CB 0.447 32.186 31.700 0.065 0.000 1.290 301 D N -0.559 119.868 120.400 0.046 0.000 2.813 301 D HA -0.010 4.632 4.640 0.003 0.000 0.248 301 D C -0.836 175.468 176.300 0.006 0.000 1.254 301 D CA 0.258 54.274 54.000 0.026 0.000 0.921 301 D CB -1.141 39.669 40.800 0.017 0.000 1.118 301 D HN 0.079 nan 8.370 nan 0.000 0.450 302 D N -0.143 120.259 120.400 0.004 0.000 2.381 302 D HA 0.133 4.775 4.640 0.003 0.000 0.235 302 D C 0.397 176.655 176.300 -0.069 0.000 1.068 302 D CA -0.339 53.641 54.000 -0.034 0.000 0.832 302 D CB 0.900 41.673 40.800 -0.045 0.000 1.101 302 D HN 0.084 nan 8.370 nan 0.000 0.515 303 N N 1.871 120.529 118.700 -0.070 0.000 2.214 303 N HA -0.058 4.684 4.740 0.003 0.000 0.214 303 N C 0.050 175.504 175.510 -0.094 0.000 1.132 303 N CA -0.086 52.911 53.050 -0.089 0.000 0.856 303 N CB 0.664 39.114 38.487 -0.062 0.000 1.020 303 N HN 0.260 nan 8.380 nan 0.000 0.509 304 D N -0.116 120.230 120.400 -0.090 0.000 2.333 304 D HA -0.029 4.613 4.640 0.003 0.000 0.208 304 D C 0.908 177.142 176.300 -0.109 0.000 0.984 304 D CA -0.037 53.909 54.000 -0.089 0.000 0.873 304 D CB 0.005 40.759 40.800 -0.077 0.000 0.935 304 D HN 0.115 nan 8.370 nan 0.000 0.521 305 I N 3.138 123.625 120.570 -0.137 0.000 2.818 305 I HA -0.087 4.085 4.170 0.003 0.000 0.285 305 I C 0.737 176.752 176.117 -0.169 0.000 1.160 305 I CA 0.214 61.408 61.300 -0.176 0.000 1.370 305 I CB -1.028 36.797 38.000 -0.291 0.000 1.440 305 I HN 0.063 nan 8.210 nan 0.000 0.555 306 S N 5.308 120.934 115.700 -0.122 0.000 2.561 306 S HA -0.009 4.463 4.470 0.003 0.000 0.294 306 S C 1.590 176.127 174.600 -0.106 0.000 1.294 306 S CA 0.177 58.315 58.200 -0.104 0.000 1.055 306 S CB 0.866 64.008 63.200 -0.096 0.000 0.819 306 S HN 0.725 nan 8.310 nan 0.000 0.503 307 K N 2.552 122.898 120.400 -0.090 0.000 2.077 307 K HA -0.221 4.100 4.320 0.003 0.000 0.213 307 K C 1.576 178.144 176.600 -0.053 0.000 1.051 307 K CA 2.354 58.593 56.287 -0.079 0.000 0.929 307 K CB -1.573 30.897 32.500 -0.051 0.000 0.715 307 K HN 0.959 nan 8.250 nan 0.000 0.451 308 E N -0.515 119.679 120.200 -0.010 0.000 2.445 308 E HA 0.418 4.770 4.350 0.003 0.000 0.189 308 E C 1.587 178.228 176.600 0.070 0.000 1.069 308 E CA 0.504 56.938 56.400 0.056 0.000 0.871 308 E CB 0.434 30.190 29.700 0.094 0.000 0.991 308 E HN 0.570 nan 8.360 nan 0.000 0.481 309 A N 1.177 124.021 122.820 0.041 0.000 1.944 309 A HA 0.174 4.496 4.320 0.003 0.000 0.207 309 A C 2.270 179.745 177.584 -0.182 0.000 1.265 309 A CA 0.927 52.964 52.037 -0.001 0.000 0.712 309 A CB -0.631 18.497 19.000 0.213 0.000 0.915 309 A HN 0.220 nan 8.150 nan 0.000 0.470 310 K N 0.774 121.037 120.400 -0.228 0.000 2.211 310 K HA -0.151 4.170 4.320 0.003 0.000 0.204 310 K C 1.619 178.171 176.600 -0.080 0.000 1.047 310 K CA 1.861 57.938 56.287 -0.350 0.000 0.935 310 K CB -1.098 30.939 32.500 -0.770 0.000 0.728 310 K HN 0.629 nan 8.250 nan 0.000 0.452 311 N N -0.099 118.556 118.700 -0.075 0.000 2.446 311 N HA 0.009 4.751 4.740 0.003 0.000 0.179 311 N C 1.633 177.165 175.510 0.037 0.000 1.054 311 N CA 0.776 53.835 53.050 0.015 0.000 0.905 311 N CB 0.119 38.643 38.487 0.061 0.000 0.973 311 N HN 0.522 nan 8.380 nan 0.000 0.448 312 L N 0.373 121.492 121.223 -0.175 0.000 2.145 312 L HA 0.077 4.419 4.340 0.003 0.000 0.201 312 L C 2.171 178.874 176.870 -0.279 0.000 1.075 312 L CA 0.379 54.998 54.840 -0.368 0.000 0.773 312 L CB -0.275 41.177 42.059 -1.012 0.000 0.936 312 L HN 0.031 nan 8.230 nan 0.000 0.451 313 I N 0.072 120.551 120.570 -0.152 0.000 2.185 313 I HA -0.408 3.763 4.170 0.003 0.000 0.246 313 I C 2.282 178.438 176.117 0.065 0.000 1.088 313 I CA 1.489 62.809 61.300 0.034 0.000 1.347 313 I CB -0.488 37.647 38.000 0.225 0.000 1.041 313 I HN 0.449 nan 8.210 nan 0.000 0.415 314 C N 0.572 119.930 119.300 0.097 0.000 2.539 314 C HA 0.177 4.639 4.460 0.003 0.000 0.271 314 C C 2.575 177.610 174.990 0.075 0.000 1.412 314 C CA 0.590 59.675 59.018 0.112 0.000 1.729 314 C CB -1.271 26.565 27.740 0.160 0.000 1.739 314 C HN 0.555 nan 8.230 nan 0.000 0.570 315 A N -1.405 121.415 122.820 -0.001 0.000 2.140 315 A HA 0.289 4.610 4.320 0.003 0.000 0.209 315 A C 1.639 179.245 177.584 0.037 0.000 1.181 315 A CA 0.415 52.436 52.037 -0.026 0.000 0.824 315 A CB -0.324 18.604 19.000 -0.119 0.000 0.879 315 A HN 0.508 nan 8.150 nan 0.000 0.480 316 F N -0.200 119.788 119.950 0.064 0.000 2.188 316 F HA 0.128 4.656 4.527 0.003 0.000 0.289 316 F C 0.341 176.164 175.800 0.038 0.000 1.082 316 F CA -0.055 57.989 58.000 0.074 0.000 1.282 316 F CB 0.190 39.211 39.000 0.035 0.000 1.060 316 F HN -0.046 nan 8.300 nan 0.000 0.493 317 L N 2.133 123.401 121.223 0.075 0.000 2.451 317 L HA 0.193 4.534 4.340 0.003 0.000 0.272 317 L C 0.175 177.107 176.870 0.103 0.000 1.258 317 L CA 0.905 55.614 54.840 -0.218 0.000 1.132 317 L CB -1.592 40.266 42.059 -0.335 0.000 1.361 317 L HN 0.102 nan 8.230 nan 0.000 0.438 318 T N -0.225 114.496 114.554 0.278 0.000 2.722 318 T HA 0.195 4.547 4.350 0.003 0.000 0.314 318 T C -0.879 174.019 174.700 0.331 0.000 1.675 318 T CA -0.816 61.483 62.100 0.333 0.000 1.003 318 T CB 1.027 70.057 68.868 0.270 0.000 1.602 318 T HN 0.264 nan 8.240 nan 0.000 0.496 319 D N 1.193 121.820 120.400 0.377 0.000 2.515 319 D HA 0.060 4.702 4.640 0.003 0.000 0.230 319 D C 1.654 178.075 176.300 0.202 0.000 1.181 319 D CA 0.370 54.530 54.000 0.267 0.000 0.875 319 D CB 0.620 41.553 40.800 0.222 0.000 1.213 319 D HN 0.621 nan 8.370 nan 0.000 0.478 320 R N 1.639 122.229 120.500 0.149 0.000 2.090 320 R HA -0.083 4.259 4.340 0.003 0.000 0.228 320 R C 1.354 177.744 176.300 0.150 0.000 1.110 320 R CA 0.830 57.019 56.100 0.148 0.000 0.973 320 R CB -0.372 29.987 30.300 0.099 0.000 0.869 320 R HN 0.461 nan 8.270 nan 0.000 0.440 321 E N 1.552 121.827 120.200 0.126 0.000 2.418 321 E HA -0.064 4.288 4.350 0.003 0.000 0.197 321 E C 1.551 178.220 176.600 0.115 0.000 1.026 321 E CA 0.939 57.405 56.400 0.111 0.000 0.862 321 E CB 0.073 29.826 29.700 0.088 0.000 0.799 321 E HN 0.343 nan 8.360 nan 0.000 0.518 322 V N 0.567 120.561 119.914 0.133 0.000 3.263 322 V HA 0.035 4.157 4.120 0.003 0.000 0.248 322 V C 1.466 177.649 176.094 0.149 0.000 1.145 322 V CA -0.081 62.295 62.300 0.127 0.000 1.107 322 V CB -0.342 31.560 31.823 0.132 0.000 0.797 322 V HN 0.122 nan 8.190 nan 0.000 0.467 323 R N 1.916 122.534 120.500 0.197 0.000 2.502 323 R HA 0.042 4.384 4.340 0.003 0.000 0.292 323 R C -0.065 176.383 176.300 0.247 0.000 0.998 323 R CA -0.395 55.861 56.100 0.259 0.000 1.056 323 R CB 0.112 30.617 30.300 0.342 0.000 0.939 323 R HN 0.242 nan 8.270 nan 0.000 0.411 324 L N 5.655 126.999 121.223 0.202 0.000 2.678 324 L HA 0.031 4.373 4.340 0.003 0.000 0.285 324 L C 1.155 178.117 176.870 0.154 0.000 1.233 324 L CA 2.239 57.144 54.840 0.108 0.000 0.920 324 L CB 0.280 42.285 42.059 -0.090 0.000 1.176 324 L HN 0.980 nan 8.230 nan 0.000 0.495 325 G N 3.959 112.787 108.800 0.048 0.000 2.179 325 G HA2 -0.290 3.672 3.960 0.003 0.000 0.220 325 G HA3 -0.290 3.672 3.960 0.003 0.000 0.220 325 G C 1.195 176.263 174.900 0.279 0.000 0.990 325 G CA 0.513 45.613 45.100 -0.000 0.000 0.646 325 G HN 0.954 nan 8.290 nan 0.000 0.517 326 R N 0.607 121.249 120.500 0.237 0.000 2.096 326 R HA -0.011 4.330 4.340 0.003 0.000 0.235 326 R C 1.013 177.410 176.300 0.161 0.000 1.127 326 R CA 1.744 57.973 56.100 0.215 0.000 0.968 326 R CB -0.454 29.946 30.300 0.168 0.000 0.861 326 R HN 0.420 nan 8.270 nan 0.000 0.440 327 N N 0.348 119.121 118.700 0.121 0.000 2.610 327 N HA 0.269 5.010 4.740 0.003 0.000 0.309 327 N C -1.135 174.423 175.510 0.079 0.000 1.536 327 N CA 0.108 53.212 53.050 0.089 0.000 0.954 327 N CB 1.617 40.140 38.487 0.061 0.000 1.310 327 N HN 0.517 nan 8.380 nan 0.000 0.502 328 G N -0.353 108.516 108.800 0.115 0.000 2.653 328 G HA2 -0.160 3.802 3.960 0.003 0.000 0.656 328 G HA3 -0.160 3.802 3.960 0.003 0.000 0.656 328 G C 0.387 175.349 174.900 0.104 0.000 1.419 328 G CA -0.573 44.588 45.100 0.101 0.000 0.862 328 G HN 0.195 nan 8.290 nan 0.000 0.639 329 V N -0.939 119.070 119.914 0.159 0.000 3.241 329 V HA 0.085 4.207 4.120 0.003 0.000 0.269 329 V C 1.732 177.788 176.094 -0.062 0.000 1.151 329 V CA 2.410 64.795 62.300 0.141 0.000 1.158 329 V CB -0.008 31.998 31.823 0.304 0.000 0.764 329 V HN 0.666 nan 8.190 nan 0.000 0.508 330 E N 1.831 121.995 120.200 -0.059 0.000 2.086 330 E HA -0.124 4.228 4.350 0.003 0.000 0.190 330 E C 2.186 178.694 176.600 -0.153 0.000 0.975 330 E CA 1.450 57.771 56.400 -0.131 0.000 0.813 330 E CB -0.163 29.488 29.700 -0.081 0.000 0.768 330 E HN 1.033 nan 8.360 nan 0.000 0.457 331 E N 0.499 120.640 120.200 -0.098 0.000 2.515 331 E HA -0.065 4.287 4.350 0.003 0.000 0.201 331 E C 1.812 178.351 176.600 -0.101 0.000 1.071 331 E CA 0.374 56.721 56.400 -0.088 0.000 0.880 331 E CB -0.144 29.522 29.700 -0.058 0.000 0.828 331 E HN 0.229 nan 8.360 nan 0.000 0.540 332 I N 0.658 121.138 120.570 -0.150 0.000 2.429 332 I HA -0.111 4.061 4.170 0.003 0.000 0.247 332 I C 2.002 178.043 176.117 -0.125 0.000 1.099 332 I CA 0.542 61.770 61.300 -0.120 0.000 1.422 332 I CB 0.090 37.937 38.000 -0.254 0.000 1.112 332 I HN 0.019 nan 8.210 nan 0.000 0.430 333 K N 0.671 120.821 120.400 -0.416 0.000 2.360 333 K HA -0.082 4.240 4.320 0.003 0.000 0.201 333 K C 1.620 178.077 176.600 -0.237 0.000 1.046 333 K CA 0.883 56.678 56.287 -0.820 0.000 0.945 333 K CB 0.005 31.671 32.500 -1.390 0.000 0.750 333 K HN 0.254 nan 8.250 nan 0.000 0.464 334 R N -0.031 120.425 120.500 -0.073 0.000 2.334 334 R HA 0.041 4.382 4.340 0.003 0.000 0.220 334 R C 0.275 176.692 176.300 0.196 0.000 0.917 334 R CA -0.134 55.999 56.100 0.054 0.000 1.073 334 R CB -0.017 30.269 30.300 -0.023 0.000 1.056 334 R HN 0.185 nan 8.270 nan 0.000 0.506 335 H N 1.414 120.651 119.070 0.278 0.000 2.815 335 H HA -0.023 4.535 4.556 0.003 0.000 0.350 335 H C 1.095 176.600 175.328 0.295 0.000 1.080 335 H CA -0.074 56.142 56.048 0.279 0.000 1.433 335 H CB 1.076 31.036 29.762 0.329 0.000 1.432 335 H HN -0.050 nan 8.280 nan 0.000 0.592 336 L N 3.441 124.976 121.223 0.521 0.000 2.651 336 L HA -0.061 4.281 4.340 0.003 0.000 0.236 336 L C 1.834 178.845 176.870 0.235 0.000 1.173 336 L CA 0.977 56.000 54.840 0.305 0.000 0.843 336 L CB -1.149 41.024 42.059 0.190 0.000 0.964 336 L HN 0.369 nan 8.230 nan 0.000 0.454 337 F N -0.416 119.556 119.950 0.036 0.000 2.714 337 F HA 0.241 4.770 4.527 0.003 0.000 0.294 337 F C 1.289 176.833 175.800 -0.427 0.000 1.120 337 F CA 0.004 57.799 58.000 -0.342 0.000 1.398 337 F CB 0.183 38.736 39.000 -0.746 0.000 1.120 337 F HN -0.018 nan 8.300 nan 0.000 0.589 338 F N 0.820 120.854 119.950 0.140 0.000 2.668 338 F HA 0.261 4.790 4.527 0.004 0.000 0.297 338 F C 0.818 176.483 175.800 -0.226 0.000 1.124 338 F CA -0.422 57.557 58.000 -0.036 0.000 1.353 338 F CB -0.481 38.684 39.000 0.275 0.000 0.992 338 F HN -0.329 nan 8.300 nan 0.000 0.524 339 K N 3.201 123.565 120.400 -0.061 0.000 2.350 339 K HA 0.180 4.502 4.320 0.003 0.000 0.279 339 K C -0.513 175.929 176.600 -0.264 0.000 1.027 339 K CA 0.302 56.518 56.287 -0.118 0.000 0.969 339 K CB 0.127 32.587 32.500 -0.065 0.000 0.954 339 K HN 0.677 nan 8.250 nan 0.000 0.474 340 N N 1.381 119.907 118.700 -0.291 0.000 3.452 340 N HA 0.024 4.765 4.740 0.003 0.000 0.231 340 N C -1.283 174.067 175.510 -0.268 0.000 1.264 340 N CA -0.762 52.092 53.050 -0.327 0.000 0.928 340 N CB 0.249 38.432 38.487 -0.506 0.000 1.547 340 N HN 0.228 nan 8.380 nan 0.000 0.509 341 D N 0.032 120.324 120.400 -0.180 0.000 2.336 341 D HA -0.060 4.581 4.640 0.003 0.000 0.229 341 D C 0.882 177.127 176.300 -0.092 0.000 1.061 341 D CA 0.379 54.315 54.000 -0.107 0.000 0.875 341 D CB 0.199 40.960 40.800 -0.066 0.000 0.904 341 D HN 0.445 nan 8.370 nan 0.000 0.525 342 Q N -0.035 119.655 119.800 -0.183 0.000 2.396 342 Q HA 0.104 4.445 4.340 0.003 0.000 0.209 342 Q C 0.449 176.499 176.000 0.083 0.000 0.906 342 Q CA 0.321 56.085 55.803 -0.064 0.000 0.927 342 Q CB 0.403 29.112 28.738 -0.048 0.000 1.069 342 Q HN 0.559 nan 8.270 nan 0.000 0.523 343 W N -1.617 119.662 121.300 -0.035 0.000 3.027 343 W HA 0.688 5.349 4.660 0.003 0.000 0.363 343 W C -1.681 174.803 176.519 -0.058 0.000 1.029 343 W CA -0.802 56.509 57.345 -0.056 0.000 1.062 343 W CB 0.155 29.551 29.460 -0.106 0.000 1.483 343 W HN -0.118 nan 8.180 nan 0.000 0.553 344 A N -0.243 122.804 122.820 0.378 0.000 2.464 344 A HA 0.803 5.125 4.320 0.003 0.000 0.268 344 A C -0.343 177.486 177.584 0.408 0.000 1.244 344 A CA -0.466 51.815 52.037 0.407 0.000 0.871 344 A CB 0.759 19.960 19.000 0.335 0.000 1.400 344 A HN 0.676 nan 8.150 nan 0.000 0.455 345 W N -0.075 121.373 121.300 0.247 0.000 2.481 345 W HA 0.066 4.728 4.660 0.003 0.000 0.293 345 W C 2.136 178.662 176.519 0.013 0.000 1.201 345 W CA 1.089 58.503 57.345 0.115 0.000 1.328 345 W CB 0.047 29.557 29.460 0.084 0.000 1.112 345 W HN 0.761 nan 8.180 nan 0.000 0.546 346 E N -0.696 119.663 120.200 0.265 0.000 2.515 346 E HA -0.095 4.256 4.350 0.003 0.000 0.201 346 E C 1.219 177.848 176.600 0.049 0.000 1.071 346 E CA 1.204 57.690 56.400 0.143 0.000 0.880 346 E CB -0.808 28.963 29.700 0.118 0.000 0.828 346 E HN 0.172 nan 8.360 nan 0.000 0.540 347 T N 0.125 114.691 114.554 0.021 0.000 3.054 347 T HA 0.140 4.492 4.350 0.003 0.000 0.255 347 T C 1.226 175.818 174.700 -0.181 0.000 1.035 347 T CA -0.329 61.744 62.100 -0.046 0.000 0.941 347 T CB -0.044 68.836 68.868 0.020 0.000 1.026 347 T HN 0.009 nan 8.240 nan 0.000 0.533 348 L N 1.970 123.017 121.223 -0.294 0.000 1.955 348 L HA 0.177 4.519 4.340 0.003 0.000 0.213 348 L C 2.323 178.918 176.870 -0.458 0.000 1.072 348 L CA 1.880 56.362 54.840 -0.596 0.000 0.755 348 L CB -0.424 41.160 42.059 -0.791 0.000 0.888 348 L HN 0.092 nan 8.230 nan 0.000 0.432 349 R N -0.808 119.488 120.500 -0.341 0.000 2.339 349 R HA -0.106 4.236 4.340 0.003 0.000 0.199 349 R C 1.248 177.182 176.300 -0.611 0.000 1.018 349 R CA 0.654 56.423 56.100 -0.551 0.000 1.036 349 R CB -0.149 29.777 30.300 -0.623 0.000 0.899 349 R HN 0.482 nan 8.270 nan 0.000 0.473 350 D N -0.224 119.964 120.400 -0.353 0.000 2.183 350 D HA -0.084 4.558 4.640 0.003 0.000 0.205 350 D C 1.313 177.537 176.300 -0.126 0.000 0.962 350 D CA 1.120 54.991 54.000 -0.215 0.000 0.849 350 D CB -0.178 40.546 40.800 -0.125 0.000 0.978 350 D HN 0.293 nan 8.370 nan 0.000 0.488 351 T N -1.179 113.313 114.554 -0.102 0.000 2.895 351 T HA 0.086 4.438 4.350 0.003 0.000 0.386 351 T C 0.516 175.357 174.700 0.235 0.000 1.112 351 T CA -0.575 61.557 62.100 0.053 0.000 1.070 351 T CB 0.644 69.544 68.868 0.052 0.000 1.319 351 T HN -0.133 nan 8.240 nan 0.000 0.519 352 V N 0.694 120.748 119.914 0.234 0.000 2.513 352 V HA 0.695 4.817 4.120 0.003 0.000 0.299 352 V C 0.681 176.800 176.094 0.041 0.000 1.035 352 V CA -0.480 61.916 62.300 0.160 0.000 0.889 352 V CB 0.415 32.271 31.823 0.055 0.000 0.988 352 V HN 1.368 nan 8.190 nan 0.000 0.440 353 A N 7.727 130.374 122.820 -0.287 0.000 2.532 353 A HA 0.317 4.638 4.320 0.003 0.000 0.248 353 A C -1.636 175.541 177.584 -0.678 0.000 1.118 353 A CA 0.392 52.053 52.037 -0.625 0.000 0.805 353 A CB -0.593 17.997 19.000 -0.684 0.000 1.068 353 A HN 0.837 nan 8.150 nan 0.000 0.518 354 P HA 0.187 nan 4.420 nan 0.000 0.226 354 P C -0.341 176.477 177.300 -0.803 0.000 1.160 354 P CA 0.406 62.922 63.100 -0.972 0.000 0.837 354 P CB 0.304 31.033 31.700 -1.619 0.000 0.860 355 V N 0.580 120.015 119.914 -0.798 0.000 2.525 355 V HA 0.263 4.385 4.120 0.003 0.000 0.299 355 V C -0.630 175.244 176.094 -0.367 0.000 1.034 355 V CA -0.795 61.173 62.300 -0.554 0.000 0.863 355 V CB 2.775 34.153 31.823 -0.741 0.000 0.999 355 V HN -0.325 nan 8.190 nan 0.000 0.423 356 V N 7.275 127.043 119.914 -0.243 0.000 2.370 356 V HA 0.425 4.547 4.120 0.003 0.000 0.283 356 V C -2.048 173.977 176.094 -0.115 0.000 1.023 356 V CA -1.821 60.367 62.300 -0.187 0.000 0.857 356 V CB 1.883 33.612 31.823 -0.157 0.000 0.985 356 V HN 0.794 nan 8.190 nan 0.000 0.443 357 P HA 0.072 nan 4.420 nan 0.000 0.262 357 P C -0.721 176.550 177.300 -0.048 0.000 1.182 357 P CA 0.035 63.087 63.100 -0.080 0.000 0.761 357 P CB 0.323 31.965 31.700 -0.097 0.000 0.795 358 D N 3.219 123.602 120.400 -0.028 0.000 2.467 358 D HA 0.300 4.942 4.640 0.003 0.000 0.220 358 D C -0.692 175.604 176.300 -0.007 0.000 1.103 358 D CA -0.073 53.921 54.000 -0.010 0.000 0.886 358 D CB 0.055 40.859 40.800 0.006 0.000 1.025 358 D HN 0.197 nan 8.370 nan 0.000 0.514 359 L N 1.551 122.773 121.223 -0.002 0.000 2.342 359 L HA 0.409 4.751 4.340 0.003 0.000 0.271 359 L C 1.456 178.339 176.870 0.021 0.000 1.008 359 L CA -0.648 54.200 54.840 0.012 0.000 0.818 359 L CB 2.033 44.102 42.059 0.017 0.000 1.296 359 L HN 0.236 nan 8.230 nan 0.000 0.427 360 S N -0.829 114.889 115.700 0.030 0.000 2.545 360 S HA 0.202 4.674 4.470 0.003 0.000 0.232 360 S C 0.591 175.210 174.600 0.032 0.000 1.070 360 S CA 0.371 58.588 58.200 0.027 0.000 0.923 360 S CB 0.326 63.542 63.200 0.027 0.000 0.806 360 S HN 0.735 nan 8.310 nan 0.000 0.506 361 S N 0.106 115.832 115.700 0.043 0.000 2.705 361 S HA 0.435 4.907 4.470 0.003 0.000 0.280 361 S C -0.397 174.241 174.600 0.063 0.000 1.174 361 S CA -0.446 57.781 58.200 0.045 0.000 0.823 361 S CB 0.570 63.793 63.200 0.038 0.000 1.162 361 S HN -0.003 nan 8.310 nan 0.000 0.487 362 D N 0.875 121.310 120.400 0.057 0.000 2.254 362 D HA -0.117 4.525 4.640 0.003 0.000 0.201 362 D C 1.225 177.588 176.300 0.103 0.000 0.998 362 D CA 2.106 56.149 54.000 0.071 0.000 0.885 362 D CB -0.375 40.452 40.800 0.045 0.000 0.915 362 D HN 0.726 nan 8.370 nan 0.000 0.460 363 I N -2.131 118.493 120.570 0.090 0.000 2.891 363 I HA 0.191 4.363 4.170 0.003 0.000 0.327 363 I C -0.772 175.415 176.117 0.118 0.000 1.479 363 I CA -0.694 60.663 61.300 0.095 0.000 0.856 363 I CB 0.607 38.600 38.000 -0.012 0.000 1.750 363 I HN -0.402 nan 8.210 nan 0.000 0.575 364 D N 3.420 123.902 120.400 0.135 0.000 2.346 364 D HA 0.018 4.660 4.640 0.003 0.000 0.267 364 D C 1.083 177.469 176.300 0.145 0.000 1.320 364 D CA 0.442 54.507 54.000 0.109 0.000 0.951 364 D CB 0.985 41.827 40.800 0.069 0.000 1.079 364 D HN 0.498 nan 8.370 nan 0.000 0.509 365 T N 0.377 115.026 114.554 0.159 0.000 3.419 365 T HA 0.107 4.459 4.350 0.003 0.000 0.228 365 T C 1.419 176.193 174.700 0.123 0.000 0.939 365 T CA -0.034 62.193 62.100 0.211 0.000 0.992 365 T CB -0.322 68.739 68.868 0.321 0.000 1.186 365 T HN 0.191 nan 8.240 nan 0.000 0.612 366 S N 1.736 117.462 115.700 0.043 0.000 2.406 366 S HA -0.085 4.386 4.470 0.003 0.000 0.228 366 S C 1.434 176.026 174.600 -0.013 0.000 1.020 366 S CA 0.454 58.667 58.200 0.022 0.000 0.965 366 S CB -0.612 62.593 63.200 0.008 0.000 0.798 366 S HN 0.602 nan 8.310 nan 0.000 0.488 367 N N 0.686 119.311 118.700 -0.124 0.000 2.515 367 N HA 0.300 5.042 4.740 0.003 0.000 0.191 367 N C -1.009 174.381 175.510 -0.200 0.000 1.182 367 N CA 0.264 53.183 53.050 -0.219 0.000 0.879 367 N CB -0.062 38.190 38.487 -0.392 0.000 0.984 367 N HN 0.319 nan 8.380 nan 0.000 0.453 368 F N -0.088 119.900 119.950 0.063 0.000 2.577 368 F HA 0.430 4.959 4.527 0.003 0.000 0.318 368 F C 0.309 176.137 175.800 0.048 0.000 1.065 368 F CA -1.712 56.325 58.000 0.063 0.000 0.929 368 F CB 1.347 40.404 39.000 0.094 0.000 1.237 368 F HN -0.179 nan 8.300 nan 0.000 0.468 369 D N 0.304 120.863 120.400 0.265 0.000 2.478 369 D HA 0.407 5.049 4.640 0.003 0.000 0.263 369 D C -1.132 175.221 176.300 0.087 0.000 1.153 369 D CA -0.187 53.893 54.000 0.133 0.000 1.038 369 D CB 1.115 41.971 40.800 0.093 0.000 1.120 369 D HN 0.369 nan 8.370 nan 0.000 0.564 370 D N -0.809 119.624 120.400 0.055 0.000 2.433 370 D HA 0.701 5.343 4.640 0.003 0.000 0.236 370 D C -0.428 175.883 176.300 0.018 0.000 1.026 370 D CA -0.422 53.601 54.000 0.038 0.000 0.884 370 D CB 1.795 42.620 40.800 0.042 0.000 1.384 370 D HN 0.118 nan 8.370 nan 0.000 0.477 379 E N -0.179 120.066 120.200 0.076 0.000 2.451 379 E HA 0.809 5.161 4.350 0.003 0.000 0.256 379 E C 0.846 177.420 176.600 -0.044 0.000 1.294 379 E CA 0.581 57.012 56.400 0.051 0.000 1.005 379 E CB 1.015 30.840 29.700 0.208 0.000 0.990 379 E HN 1.565 nan 8.360 nan 0.000 0.505 380 T N -2.095 112.264 114.554 -0.325 0.000 2.659 380 T HA 0.527 4.878 4.350 0.003 0.000 0.289 380 T C -1.568 172.538 174.700 -0.990 0.000 1.480 380 T CA -0.275 61.561 62.100 -0.441 0.000 1.039 380 T CB -0.047 68.729 68.868 -0.153 0.000 1.886 380 T HN 0.470 nan 8.240 nan 0.000 0.444 381 F N 1.497 121.165 119.950 -0.470 0.000 2.594 381 F HA 0.753 5.282 4.527 0.003 0.000 0.335 381 F C -1.879 173.750 175.800 -0.284 0.000 1.058 381 F CA -1.631 56.126 58.000 -0.406 0.000 0.981 381 F CB 1.378 40.250 39.000 -0.214 0.000 1.289 381 F HN 0.320 nan 8.300 nan 0.000 0.490 382 P HA 0.427 nan 4.420 nan 0.000 0.304 382 P C -1.066 176.170 177.300 -0.106 0.000 1.360 382 P CA -0.411 62.661 63.100 -0.045 0.000 0.869 382 P CB 0.858 32.529 31.700 -0.049 0.000 0.988 383 I N 5.373 125.845 120.570 -0.164 0.000 2.671 383 I HA 0.048 4.220 4.170 0.003 0.000 0.285 383 I C -1.760 174.079 176.117 -0.463 0.000 1.148 383 I CA -1.175 59.899 61.300 -0.375 0.000 1.386 383 I CB -0.891 36.975 38.000 -0.224 0.000 1.406 383 I HN 0.244 nan 8.210 nan 0.000 0.540 384 P HA -0.027 nan 4.420 nan 0.000 0.258 384 P C 0.341 177.464 177.300 -0.294 0.000 1.172 384 P CA 0.025 62.845 63.100 -0.468 0.000 0.762 384 P CB 0.574 31.940 31.700 -0.556 0.000 0.764 385 K N 3.499 123.803 120.400 -0.160 0.000 1.964 385 K HA -0.057 4.265 4.320 0.003 0.000 0.218 385 K C 1.441 178.019 176.600 -0.037 0.000 1.043 385 K CA 1.898 58.137 56.287 -0.080 0.000 0.966 385 K CB -0.948 31.523 32.500 -0.049 0.000 0.739 385 K HN 0.537 nan 8.250 nan 0.000 0.443 386 A N -0.281 122.533 122.820 -0.010 0.000 3.364 386 A HA 0.321 4.642 4.320 0.003 0.000 0.157 386 A C -0.380 177.268 177.584 0.107 0.000 1.964 386 A CA 0.036 52.107 52.037 0.055 0.000 1.162 386 A CB -0.550 18.489 19.000 0.066 0.000 1.836 386 A HN 0.293 nan 8.150 nan 0.000 0.802 387 F N 0.128 120.077 119.950 -0.002 0.000 2.375 387 F HA 0.418 4.947 4.527 0.003 0.000 0.361 387 F C 0.913 176.718 175.800 0.008 0.000 1.117 387 F CA -0.519 57.488 58.000 0.012 0.000 1.037 387 F CB 1.344 40.359 39.000 0.025 0.000 1.192 387 F HN 0.310 nan 8.300 nan 0.000 0.452 388 V N 3.421 122.959 119.914 -0.627 0.000 2.244 388 V HA 0.170 4.292 4.120 0.003 0.000 0.244 388 V C 1.568 177.313 176.094 -0.582 0.000 1.042 388 V CA 1.182 63.201 62.300 -0.468 0.000 1.006 388 V CB -1.496 30.126 31.823 -0.335 0.000 0.641 388 V HN 1.433 nan 8.190 nan 0.000 0.446 389 G N 0.671 108.872 108.800 -0.998 0.000 2.140 389 G HA2 -0.238 3.724 3.960 0.003 0.000 0.211 389 G HA3 -0.238 3.724 3.960 0.003 0.000 0.211 389 G C 0.348 175.149 174.900 -0.164 0.000 1.013 389 G CA 0.385 45.188 45.100 -0.495 0.000 0.705 389 G HN 0.464 nan 8.290 nan 0.000 0.508 390 N N 0.321 118.888 118.700 -0.220 0.000 2.039 390 N HA -0.082 4.660 4.740 0.003 0.000 0.193 390 N C 1.779 177.243 175.510 -0.076 0.000 1.044 390 N CA 1.216 54.197 53.050 -0.115 0.000 0.847 390 N CB -0.258 38.063 38.487 -0.278 0.000 1.030 390 N HN 0.447 nan 8.380 nan 0.000 0.422 391 Q N 1.019 120.716 119.800 -0.172 0.000 2.594 391 Q HA -0.018 4.324 4.340 0.003 0.000 0.215 391 Q C 1.529 177.613 176.000 0.139 0.000 0.962 391 Q CA 0.077 55.780 55.803 -0.167 0.000 1.003 391 Q CB -0.396 28.280 28.738 -0.104 0.000 1.000 391 Q HN 0.478 nan 8.270 nan 0.000 0.571 392 L N 1.179 122.566 121.223 0.272 0.000 2.042 392 L HA 0.003 4.345 4.340 0.003 0.000 0.204 392 L C -0.933 176.164 176.870 0.377 0.000 1.130 392 L CA 0.522 55.538 54.840 0.293 0.000 0.779 392 L CB -0.779 41.405 42.059 0.209 0.000 0.918 392 L HN 0.074 nan 8.230 nan 0.000 0.450 393 P HA -0.043 nan 4.420 nan 0.000 0.269 393 P C -0.248 177.210 177.300 0.262 0.000 1.601 393 P CA 0.589 63.816 63.100 0.213 0.000 0.831 393 P CB -0.661 31.063 31.700 0.040 0.000 1.688 394 F N -0.492 119.616 119.950 0.263 0.000 2.837 394 F HA 0.210 4.739 4.527 0.003 0.000 0.298 394 F C 0.629 176.580 175.800 0.252 0.000 1.161 394 F CA -0.536 57.583 58.000 0.199 0.000 1.353 394 F CB 0.433 39.456 39.000 0.039 0.000 0.951 394 F HN -0.244 nan 8.300 nan 0.000 0.508 395 V N -0.240 119.994 119.914 0.533 0.000 2.588 395 V HA 0.710 4.832 4.120 0.003 0.000 0.304 395 V C 0.638 177.060 176.094 0.546 0.000 1.042 395 V CA -0.449 62.111 62.300 0.435 0.000 0.877 395 V CB 1.214 33.227 31.823 0.317 0.000 0.996 395 V HN 0.436 nan 8.190 nan 0.000 0.425 396 G N 3.631 112.688 108.800 0.428 0.000 2.179 396 G HA2 -0.294 3.668 3.960 0.003 0.000 0.220 396 G HA3 -0.294 3.668 3.960 0.003 0.000 0.220 396 G C 0.561 175.648 174.900 0.312 0.000 0.990 396 G CA 0.457 45.809 45.100 0.419 0.000 0.646 396 G HN 0.801 nan 8.290 nan 0.000 0.517 397 F N 2.610 122.549 119.950 -0.018 0.000 2.558 397 F HA 0.252 4.781 4.527 0.003 0.000 0.298 397 F C 1.447 177.130 175.800 -0.195 0.000 1.119 397 F CA 1.492 59.264 58.000 -0.380 0.000 1.451 397 F CB 0.320 39.029 39.000 -0.487 0.000 1.091 397 F HN 0.122 nan 8.300 nan 0.000 0.563 398 T N 0.802 115.273 114.554 -0.139 0.000 2.913 398 T HA 0.221 4.573 4.350 0.003 0.000 0.297 398 T C -1.422 173.144 174.700 -0.222 0.000 1.029 398 T CA 0.051 62.006 62.100 -0.242 0.000 1.104 398 T CB 1.271 70.054 68.868 -0.141 0.000 0.964 398 T HN 0.270 nan 8.240 nan 0.000 0.532 399 Y N 1.494 121.485 120.300 -0.515 0.000 2.409 399 Y HA 0.453 5.005 4.550 0.003 0.000 0.321 399 Y C -2.158 173.565 175.900 -0.295 0.000 1.209 399 Y CA -1.251 56.649 58.100 -0.334 0.000 1.086 399 Y CB 0.718 39.070 38.460 -0.181 0.000 1.320 399 Y HN 0.707 nan 8.280 nan 0.000 0.440 400 Y N 2.143 122.145 120.300 -0.495 0.000 2.730 400 Y HA 0.835 5.387 4.550 0.003 0.000 0.325 400 Y C -0.023 175.472 175.900 -0.675 0.000 1.132 400 Y CA -1.300 56.602 58.100 -0.331 0.000 1.206 400 Y CB 2.184 40.630 38.460 -0.023 0.000 1.390 400 Y HN 0.548 nan 8.280 nan 0.000 0.555 401 S N 0.146 115.772 115.700 -0.123 0.000 2.548 401 S HA 0.382 4.854 4.470 0.003 0.000 0.286 401 S C -0.568 174.005 174.600 -0.045 0.000 1.098 401 S CA -0.713 57.369 58.200 -0.197 0.000 0.930 401 S CB 1.688 64.696 63.200 -0.319 0.000 1.070 401 S HN 0.855 nan 8.310 nan 0.000 0.480 402 N N 0.623 119.284 118.700 -0.066 0.000 2.395 402 N HA -0.135 4.607 4.740 0.003 0.000 0.334 402 N C -0.176 175.309 175.510 -0.041 0.000 1.004 402 N CA -0.254 52.772 53.050 -0.040 0.000 1.351 402 N CB -0.507 37.967 38.487 -0.022 0.000 2.253 402 N HN 0.521 nan 8.380 nan 0.000 1.053 403 R N 1.455 121.928 120.500 -0.046 0.000 3.385 403 R HA 0.607 4.949 4.340 0.003 0.000 0.236 403 R C 0.850 177.127 176.300 -0.038 0.000 1.663 403 R CA 0.524 56.603 56.100 -0.035 0.000 1.444 403 R CB -0.982 29.299 30.300 -0.032 0.000 1.218 403 R HN 0.591 nan 8.270 nan 0.000 0.575 404 R N 0.000 120.477 120.500 -0.039 0.000 2.786 404 R HA 0.000 4.342 4.340 0.003 0.000 0.208 404 R CA 0.000 56.079 56.100 -0.035 0.000 0.921 404 R CB 0.000 30.284 30.300 -0.027 0.000 0.687 404 R HN 0.000 nan 8.270 nan 0.000 0.535