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 1wl0_1_A DATA FIRST_RESID 9 DATA SEQUENCE NSYELEKVKE RIEQILSQFF PEQIMKDLPL YGKMLAVRLS ILSFKNRGVE DATA SEQUENCE IGEDAISSLA ALELVHLASL LHDDVIDGAR FRRGKETINF MYGDKAAVAA DATA SEQUENCE GDLVLVSAFH TVEEIGNNKL RRAFLNVIGK MSEAELIEQL SRYKPITKEE DATA SEQUENCE YLRIVEGKSG ALFGLALQLP ALLEGELGED LYNLGVTIGT IYQMFDDIMD DATA SEQUENCE FAGMEKIGKD GFLDLKNGVA SFPLVTAMEK FPEARQMFEN RDWSGLMSFM DATA SEQUENCE REKGILKECE ETLKVLVKNV IIENSWLRDF 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.533 175.510 0.038 0.000 1.280 9 N CA 0.000 53.092 53.050 0.071 0.000 0.885 9 N CB 0.000 38.526 38.487 0.065 0.000 1.341 10 S N -0.378 115.349 115.700 0.046 0.000 2.527 10 S HA -0.065 4.406 4.470 0.001 0.000 0.222 10 S C 1.584 176.194 174.600 0.016 0.000 0.985 10 S CA -0.037 58.171 58.200 0.012 0.000 0.921 10 S CB -0.066 63.146 63.200 0.019 0.000 0.772 10 S HN 0.591 nan 8.310 nan 0.000 0.529 11 Y N 3.030 123.313 120.300 -0.030 0.000 2.089 11 Y HA -0.177 4.373 4.550 0.000 0.000 0.282 11 Y C 1.792 177.663 175.900 -0.048 0.000 1.139 11 Y CA 1.818 59.897 58.100 -0.034 0.000 1.123 11 Y CB -0.699 37.744 38.460 -0.027 0.000 0.980 11 Y HN 0.149 nan 8.280 nan 0.000 0.493 12 E N 0.308 120.118 120.200 -0.649 0.000 2.076 12 E HA -0.092 4.258 4.350 0.001 0.000 0.190 12 E C 2.036 178.421 176.600 -0.359 0.000 0.979 12 E CA 1.036 57.031 56.400 -0.675 0.000 0.807 12 E CB -0.574 28.851 29.700 -0.459 0.000 0.761 12 E HN 0.448 nan 8.360 nan 0.000 0.454 13 L N 1.153 122.241 121.223 -0.225 0.000 2.189 13 L HA -0.214 4.126 4.340 0.001 0.000 0.214 13 L C 2.022 178.774 176.870 -0.197 0.000 1.097 13 L CA 1.712 56.451 54.840 -0.169 0.000 0.764 13 L CB -0.127 41.868 42.059 -0.106 0.000 0.900 13 L HN 0.030 nan 8.230 nan 0.000 0.436 14 E N -0.644 119.439 120.200 -0.194 0.000 2.158 14 E HA -0.195 4.155 4.350 0.001 0.000 0.191 14 E C 2.091 178.573 176.600 -0.195 0.000 0.982 14 E CA 0.807 57.099 56.400 -0.181 0.000 0.823 14 E CB -0.052 29.581 29.700 -0.110 0.000 0.766 14 E HN 0.243 nan 8.360 nan 0.000 0.468 15 K N -0.383 119.879 120.400 -0.230 0.000 2.217 15 K HA 0.030 4.351 4.320 0.001 0.000 0.202 15 K C 1.721 178.216 176.600 -0.176 0.000 1.051 15 K CA 0.875 57.041 56.287 -0.201 0.000 0.952 15 K CB -0.336 32.002 32.500 -0.270 0.000 0.736 15 K HN 0.079 nan 8.250 nan 0.000 0.453 16 V N 0.972 120.767 119.914 -0.198 0.000 2.323 16 V HA -0.163 3.957 4.120 0.001 0.000 0.244 16 V C 1.968 177.963 176.094 -0.164 0.000 1.041 16 V CA 1.685 63.891 62.300 -0.157 0.000 1.025 16 V CB -0.331 31.402 31.823 -0.150 0.000 0.656 16 V HN 0.306 nan 8.190 nan 0.000 0.451 17 K N -0.200 120.033 120.400 -0.279 0.000 2.211 17 K HA -0.258 4.063 4.320 0.001 0.000 0.204 17 K C 2.133 178.576 176.600 -0.261 0.000 1.047 17 K CA 1.741 57.720 56.287 -0.513 0.000 0.935 17 K CB -0.095 31.873 32.500 -0.887 0.000 0.728 17 K HN 0.527 nan 8.250 nan 0.000 0.452 18 E N 0.552 120.655 120.200 -0.161 0.000 2.072 18 E HA -0.172 4.178 4.350 0.001 0.000 0.190 18 E C 2.047 178.638 176.600 -0.015 0.000 0.982 18 E CA 0.693 57.056 56.400 -0.061 0.000 0.803 18 E CB 0.156 29.818 29.700 -0.063 0.000 0.755 18 E HN 0.015 nan 8.360 nan 0.000 0.453 19 R N 0.878 121.358 120.500 -0.034 0.000 2.091 19 R HA -0.102 4.239 4.340 0.001 0.000 0.238 19 R C 2.027 178.348 176.300 0.035 0.000 1.136 19 R CA 1.484 57.582 56.100 -0.004 0.000 0.959 19 R CB -0.580 29.706 30.300 -0.023 0.000 0.856 19 R HN 0.253 nan 8.270 nan 0.000 0.437 20 I N 0.248 120.847 120.570 0.048 0.000 2.099 20 I HA -0.281 3.889 4.170 0.001 0.000 0.239 20 I C 2.440 178.623 176.117 0.111 0.000 1.066 20 I CA 1.943 63.302 61.300 0.098 0.000 1.324 20 I CB -0.540 37.568 38.000 0.181 0.000 1.037 20 I HN 0.396 nan 8.210 nan 0.000 0.401 21 E N 0.824 121.116 120.200 0.153 0.000 2.097 21 E HA -0.345 4.005 4.350 0.001 0.000 0.196 21 E C 2.221 178.865 176.600 0.074 0.000 1.000 21 E CA 1.740 58.208 56.400 0.115 0.000 0.804 21 E CB -0.109 29.684 29.700 0.156 0.000 0.740 21 E HN 0.483 nan 8.360 nan 0.000 0.454 22 Q N 0.187 120.029 119.800 0.071 0.000 2.124 22 Q HA -0.164 4.176 4.340 0.001 0.000 0.202 22 Q C 2.118 178.171 176.000 0.088 0.000 0.977 22 Q CA 1.521 57.362 55.803 0.063 0.000 0.850 22 Q CB -0.021 28.746 28.738 0.048 0.000 0.901 22 Q HN 0.427 nan 8.270 nan 0.000 0.429 23 I N 0.158 120.795 120.570 0.112 0.000 2.333 23 I HA -0.218 3.953 4.170 0.001 0.000 0.246 23 I C 2.098 178.373 176.117 0.262 0.000 1.106 23 I CA 0.516 61.925 61.300 0.183 0.000 1.411 23 I CB -0.081 38.010 38.000 0.152 0.000 1.082 23 I HN 0.254 nan 8.210 nan 0.000 0.420 24 L N -0.217 121.101 121.223 0.158 0.000 2.056 24 L HA -0.193 4.147 4.340 0.001 0.000 0.207 24 L C 2.697 179.705 176.870 0.229 0.000 1.078 24 L CA 1.170 56.103 54.840 0.154 0.000 0.749 24 L CB -0.586 41.406 42.059 -0.111 0.000 0.901 24 L HN 0.195 nan 8.230 nan 0.000 0.433 25 S N -0.894 114.880 115.700 0.124 0.000 2.419 25 S HA -0.202 4.268 4.470 0.001 0.000 0.235 25 S C 2.007 176.669 174.600 0.103 0.000 1.019 25 S CA 1.166 59.427 58.200 0.101 0.000 0.982 25 S CB -0.060 63.172 63.200 0.054 0.000 0.789 25 S HN 0.381 nan 8.310 nan 0.000 0.490 26 Q N -0.872 118.987 119.800 0.098 0.000 2.123 26 Q HA -0.013 4.327 4.340 0.001 0.000 0.199 26 Q C 1.514 177.409 176.000 -0.176 0.000 0.966 26 Q CA 1.192 56.954 55.803 -0.068 0.000 0.845 26 Q CB -0.147 28.503 28.738 -0.148 0.000 0.907 26 Q HN 0.667 nan 8.270 nan 0.000 0.439 27 F N -1.495 118.493 119.950 0.063 0.000 2.446 27 F HA 0.097 4.624 4.527 0.001 0.000 0.292 27 F C 0.852 176.655 175.800 0.006 0.000 1.096 27 F CA 0.194 58.209 58.000 0.025 0.000 1.438 27 F CB 0.293 39.320 39.000 0.044 0.000 1.107 27 F HN -0.118 nan 8.300 nan 0.000 0.546 28 F N -0.063 119.950 119.950 0.105 0.000 2.457 28 F HA 0.431 4.958 4.527 0.000 0.000 0.330 28 F C -2.021 173.772 175.800 -0.012 0.000 1.069 28 F CA -2.546 55.470 58.000 0.028 0.000 1.009 28 F CB 0.188 39.191 39.000 0.005 0.000 1.276 28 F HN -0.425 nan 8.300 nan 0.000 0.492 29 P HA 0.095 nan 4.420 nan 0.000 0.275 29 P C 0.102 177.449 177.300 0.078 0.000 1.228 29 P CA -0.091 63.056 63.100 0.078 0.000 0.786 29 P CB 0.995 32.711 31.700 0.027 0.000 0.927 30 E N 2.345 122.572 120.200 0.045 0.000 2.085 30 E HA -0.274 4.076 4.350 0.001 0.000 0.194 30 E C 1.749 178.366 176.600 0.028 0.000 0.994 30 E CA 1.710 58.129 56.400 0.033 0.000 0.801 30 E CB -0.598 29.116 29.700 0.024 0.000 0.743 30 E HN 0.503 nan 8.360 nan 0.000 0.453 31 Q N -0.210 119.606 119.800 0.028 0.000 2.082 31 Q HA -0.244 4.096 4.340 0.001 0.000 0.211 31 Q C 2.172 178.191 176.000 0.030 0.000 1.002 31 Q CA 2.328 58.151 55.803 0.034 0.000 0.868 31 Q CB -0.455 28.301 28.738 0.030 0.000 0.931 31 Q HN 0.452 nan 8.270 nan 0.000 0.414 32 I N 0.162 120.724 120.570 -0.014 0.000 2.928 32 I HA -0.175 3.995 4.170 0.001 0.000 0.266 32 I C 1.868 177.958 176.117 -0.046 0.000 1.234 32 I CA 0.617 61.880 61.300 -0.062 0.000 1.483 32 I CB -0.112 37.833 38.000 -0.090 0.000 1.097 32 I HN 0.336 nan 8.210 nan 0.000 0.455 33 M N 0.499 120.076 119.600 -0.038 0.000 2.073 33 M HA -0.258 4.222 4.480 0.001 0.000 0.258 33 M C 2.109 178.359 176.300 -0.083 0.000 1.070 33 M CA 1.842 57.086 55.300 -0.095 0.000 1.103 33 M CB -1.144 31.428 32.600 -0.046 0.000 1.321 33 M HN 0.230 nan 8.290 nan 0.000 0.405 34 K N -0.247 120.138 120.400 -0.025 0.000 2.218 34 K HA -0.177 4.143 4.320 0.001 0.000 0.205 34 K C 1.187 177.782 176.600 -0.008 0.000 1.046 34 K CA 1.292 57.573 56.287 -0.010 0.000 0.933 34 K CB -0.289 32.226 32.500 0.025 0.000 0.728 34 K HN 0.437 nan 8.250 nan 0.000 0.454 35 D N 0.497 120.908 120.400 0.018 0.000 2.350 35 D HA 0.051 4.691 4.640 0.001 0.000 0.213 35 D C 0.477 176.776 176.300 -0.002 0.000 1.031 35 D CA 0.206 54.238 54.000 0.053 0.000 0.861 35 D CB 0.219 41.133 40.800 0.190 0.000 0.926 35 D HN 0.125 nan 8.370 nan 0.000 0.520 36 L N 3.080 124.243 121.223 -0.100 0.000 2.453 36 L HA 0.089 4.430 4.340 0.001 0.000 0.272 36 L C -1.601 175.181 176.870 -0.146 0.000 1.182 36 L CA -1.184 53.560 54.840 -0.160 0.000 0.858 36 L CB 0.357 42.225 42.059 -0.318 0.000 1.120 36 L HN -0.231 nan 8.230 nan 0.000 0.474 37 P HA 0.045 nan 4.420 nan 0.000 0.235 37 P C -0.258 176.953 177.300 -0.149 0.000 1.720 37 P CA 0.114 63.163 63.100 -0.084 0.000 1.003 37 P CB -0.147 31.534 31.700 -0.031 0.000 1.968 38 L N 2.364 123.415 121.223 -0.287 0.000 2.426 38 L HA 0.133 4.473 4.340 0.001 0.000 0.271 38 L C 0.466 177.061 176.870 -0.458 0.000 1.169 38 L CA -0.412 54.092 54.840 -0.560 0.000 0.836 38 L CB -0.438 40.980 42.059 -1.069 0.000 1.112 38 L HN 0.356 nan 8.230 nan 0.000 0.465 39 Y N 0.379 120.684 120.300 0.009 0.000 2.634 39 Y HA -0.243 4.307 4.550 0.000 0.000 0.072 39 Y C 0.869 176.790 175.900 0.036 0.000 1.791 39 Y CA -0.149 57.962 58.100 0.019 0.000 1.315 39 Y CB -1.271 37.193 38.460 0.007 0.000 1.961 39 Y HN 0.815 nan 8.280 nan 0.000 0.276 40 G N 2.688 111.599 108.800 0.185 0.000 3.310 40 G HA2 0.309 4.269 3.960 0.001 0.000 0.176 40 G HA3 0.309 4.269 3.960 0.001 0.000 0.176 40 G C 0.499 175.474 174.900 0.124 0.000 1.307 40 G CA -0.512 44.673 45.100 0.142 0.000 0.935 40 G HN 0.482 nan 8.290 nan 0.000 0.628 41 K N -0.246 120.219 120.400 0.109 0.000 2.366 41 K HA 0.133 4.454 4.320 0.001 0.000 0.198 41 K C 0.824 177.450 176.600 0.043 0.000 1.044 41 K CA 0.245 56.581 56.287 0.082 0.000 0.973 41 K CB -0.116 32.445 32.500 0.102 0.000 0.767 41 K HN 0.343 nan 8.250 nan 0.000 0.475 42 M N 0.884 120.499 119.600 0.024 0.000 2.333 42 M HA -0.273 4.208 4.480 0.001 0.000 0.199 42 M C 0.568 176.843 176.300 -0.042 0.000 0.376 42 M CA 0.289 55.578 55.300 -0.019 0.000 0.440 42 M CB -1.529 31.078 32.600 0.011 0.000 1.506 42 M HN 0.203 nan 8.290 nan 0.000 0.889 43 L N -0.482 120.707 121.223 -0.057 0.000 1.990 43 L HA -0.241 4.099 4.340 0.001 0.000 0.213 43 L C 2.588 179.462 176.870 0.008 0.000 1.072 43 L CA 2.104 56.933 54.840 -0.019 0.000 0.755 43 L CB -0.673 41.366 42.059 -0.033 0.000 0.889 43 L HN 0.720 nan 8.230 nan 0.000 0.432 44 A N -0.706 122.062 122.820 -0.085 0.000 2.015 44 A HA -0.093 4.227 4.320 0.001 0.000 0.219 44 A C 2.311 179.883 177.584 -0.020 0.000 1.163 44 A CA 1.361 53.354 52.037 -0.073 0.000 0.646 44 A CB -0.617 18.138 19.000 -0.409 0.000 0.806 44 A HN 0.229 nan 8.150 nan 0.000 0.448 45 V N 0.038 119.933 119.914 -0.031 0.000 2.358 45 V HA -0.238 3.882 4.120 0.001 0.000 0.246 45 V C 2.610 178.724 176.094 0.033 0.000 1.047 45 V CA 2.004 64.307 62.300 0.005 0.000 1.035 45 V CB -0.753 31.058 31.823 -0.020 0.000 0.658 45 V HN 0.535 nan 8.190 nan 0.000 0.452 46 R N -0.262 120.254 120.500 0.026 0.000 2.082 46 R HA -0.163 4.177 4.340 0.001 0.000 0.234 46 R C 2.343 178.695 176.300 0.087 0.000 1.136 46 R CA 1.681 57.808 56.100 0.044 0.000 0.935 46 R CB -0.679 29.641 30.300 0.033 0.000 0.842 46 R HN 0.375 nan 8.270 nan 0.000 0.430 47 L N 0.462 121.743 121.223 0.096 0.000 2.079 47 L HA -0.221 4.119 4.340 0.001 0.000 0.210 47 L C 2.772 179.755 176.870 0.189 0.000 1.081 47 L CA 1.244 56.163 54.840 0.132 0.000 0.752 47 L CB -0.326 41.810 42.059 0.128 0.000 0.896 47 L HN 0.254 nan 8.230 nan 0.000 0.433 48 S N 0.015 115.820 115.700 0.175 0.000 2.355 48 S HA -0.156 4.314 4.470 0.001 0.000 0.222 48 S C 1.964 176.790 174.600 0.377 0.000 1.031 48 S CA 1.089 59.438 58.200 0.247 0.000 0.993 48 S CB -0.201 63.139 63.200 0.234 0.000 0.859 48 S HN 0.312 nan 8.310 nan 0.000 0.453 49 I N 1.338 122.053 120.570 0.241 0.000 2.118 49 I HA -0.215 3.955 4.170 0.001 0.000 0.241 49 I C 2.481 178.750 176.117 0.253 0.000 1.070 49 I CA 1.409 62.821 61.300 0.185 0.000 1.327 49 I CB -0.486 37.542 38.000 0.047 0.000 1.034 49 I HN 0.348 nan 8.210 nan 0.000 0.405 50 L N 0.217 121.574 121.223 0.222 0.000 1.997 50 L HA -0.347 3.994 4.340 0.001 0.000 0.216 50 L C 2.825 179.858 176.870 0.273 0.000 1.074 50 L CA 2.133 57.127 54.840 0.257 0.000 0.763 50 L CB -0.331 41.899 42.059 0.285 0.000 0.890 50 L HN 0.299 nan 8.230 nan 0.000 0.434 51 S N -0.920 114.948 115.700 0.281 0.000 2.370 51 S HA -0.240 4.230 4.470 0.001 0.000 0.226 51 S C 1.861 176.434 174.600 -0.046 0.000 1.033 51 S CA 1.479 59.707 58.200 0.046 0.000 1.011 51 S CB -0.520 62.709 63.200 0.050 0.000 0.852 51 S HN 0.417 nan 8.310 nan 0.000 0.457 52 F N 2.140 122.082 119.950 -0.014 0.000 2.065 52 F HA -0.137 4.390 4.527 0.001 0.000 0.298 52 F C 2.573 178.350 175.800 -0.039 0.000 1.112 52 F CA 1.767 59.753 58.000 -0.022 0.000 1.212 52 F CB -0.252 38.752 39.000 0.007 0.000 0.975 52 F HN 0.149 nan 8.300 nan 0.000 0.476 53 K N 0.028 120.540 120.400 0.187 0.000 2.032 53 K HA -0.248 4.073 4.320 0.001 0.000 0.209 53 K C 1.843 178.442 176.600 -0.002 0.000 1.048 53 K CA 1.569 57.913 56.287 0.096 0.000 0.927 53 K CB -1.364 31.200 32.500 0.107 0.000 0.712 53 K HN 0.407 nan 8.250 nan 0.000 0.441 54 N N 1.099 119.750 118.700 -0.082 0.000 2.149 54 N HA -0.191 4.549 4.740 0.001 0.000 0.188 54 N C 1.719 177.067 175.510 -0.269 0.000 1.019 54 N CA 0.799 53.699 53.050 -0.252 0.000 0.857 54 N CB 0.103 38.208 38.487 -0.637 0.000 0.997 54 N HN 0.141 nan 8.380 nan 0.000 0.426 55 R N 0.093 120.451 120.500 -0.237 0.000 2.317 55 R HA 0.042 4.383 4.340 0.001 0.000 0.208 55 R C 0.370 176.608 176.300 -0.104 0.000 0.914 55 R CA 0.536 56.517 56.100 -0.199 0.000 1.060 55 R CB -0.121 30.040 30.300 -0.232 0.000 1.015 55 R HN 0.297 nan 8.270 nan 0.000 0.498 56 G N 1.298 110.064 108.800 -0.055 0.000 2.323 56 G HA2 -0.230 3.731 3.960 0.001 0.000 0.292 56 G HA3 -0.230 3.731 3.960 0.001 0.000 0.292 56 G C -0.357 174.557 174.900 0.024 0.000 1.040 56 G CA 0.448 45.543 45.100 -0.007 0.000 0.942 56 G HN 0.174 nan 8.290 nan 0.000 0.506 57 V N 0.080 120.037 119.914 0.072 0.000 2.417 57 V HA 0.405 4.525 4.120 0.001 0.000 0.291 57 V C 0.712 176.949 176.094 0.239 0.000 1.024 57 V CA -0.923 61.456 62.300 0.133 0.000 0.861 57 V CB 1.848 33.726 31.823 0.092 0.000 0.985 57 V HN 0.512 nan 8.190 nan 0.000 0.436 58 E N 3.707 124.002 120.200 0.158 0.000 2.392 58 E HA 0.210 4.561 4.350 0.001 0.000 0.264 58 E C -0.587 176.076 176.600 0.106 0.000 1.024 58 E CA -0.287 56.184 56.400 0.117 0.000 0.903 58 E CB 0.732 30.476 29.700 0.074 0.000 0.963 58 E HN 0.594 nan 8.360 nan 0.000 0.432 59 I N 5.042 125.600 120.570 -0.020 0.000 2.257 59 I HA 0.181 4.351 4.170 0.001 0.000 0.290 59 I C 0.880 176.930 176.117 -0.111 0.000 1.137 59 I CA -0.431 60.739 61.300 -0.217 0.000 1.255 59 I CB 0.363 38.128 38.000 -0.391 0.000 1.485 59 I HN 0.544 nan 8.210 nan 0.000 0.534 60 G N 3.438 112.210 108.800 -0.046 0.000 2.514 60 G HA2 0.107 4.067 3.960 0.001 0.000 0.245 60 G HA3 0.107 4.067 3.960 0.001 0.000 0.245 60 G C 0.651 175.528 174.900 -0.038 0.000 1.488 60 G CA -0.106 44.984 45.100 -0.017 0.000 1.063 60 G HN 0.547 nan 8.290 nan 0.000 0.557 61 E N -0.496 119.696 120.200 -0.013 0.000 2.112 61 E HA -0.063 4.288 4.350 0.001 0.000 0.190 61 E C 1.730 178.325 176.600 -0.009 0.000 0.979 61 E CA 0.741 57.132 56.400 -0.015 0.000 0.814 61 E CB 0.107 29.806 29.700 -0.001 0.000 0.762 61 E HN 0.296 nan 8.360 nan 0.000 0.460 62 D N 0.118 120.525 120.400 0.012 0.000 2.348 62 D HA -0.027 4.613 4.640 0.001 0.000 0.216 62 D C 1.424 177.754 176.300 0.051 0.000 0.970 62 D CA 0.562 54.581 54.000 0.032 0.000 0.889 62 D CB 0.149 40.977 40.800 0.046 0.000 0.912 62 D HN 0.143 nan 8.370 nan 0.000 0.524 63 A N 0.331 123.161 122.820 0.017 0.000 1.911 63 A HA -0.011 4.310 4.320 0.001 0.000 0.212 63 A C 2.000 179.522 177.584 -0.103 0.000 1.189 63 A CA 0.267 52.294 52.037 -0.018 0.000 0.639 63 A CB -0.141 18.745 19.000 -0.191 0.000 0.839 63 A HN 0.050 nan 8.150 nan 0.000 0.449 64 I N 0.750 121.246 120.570 -0.123 0.000 2.179 64 I HA -0.179 3.991 4.170 0.001 0.000 0.242 64 I C 2.597 178.683 176.117 -0.052 0.000 1.088 64 I CA 1.695 62.923 61.300 -0.120 0.000 1.357 64 I CB -1.569 36.362 38.000 -0.115 0.000 1.051 64 I HN 0.217 nan 8.210 nan 0.000 0.409 65 S N 0.886 116.572 115.700 -0.022 0.000 2.359 65 S HA -0.198 4.272 4.470 0.001 0.000 0.222 65 S C 2.232 176.837 174.600 0.008 0.000 1.038 65 S CA 1.929 60.127 58.200 -0.004 0.000 1.051 65 S CB -0.407 62.794 63.200 0.002 0.000 0.944 65 S HN 0.411 nan 8.310 nan 0.000 0.433 66 S N 1.545 117.276 115.700 0.052 0.000 2.387 66 S HA -0.065 4.405 4.470 0.001 0.000 0.230 66 S C 1.762 176.476 174.600 0.189 0.000 1.035 66 S CA 1.126 59.412 58.200 0.143 0.000 1.014 66 S CB -0.479 62.875 63.200 0.256 0.000 0.836 66 S HN 0.364 nan 8.310 nan 0.000 0.466 67 L N 0.606 121.893 121.223 0.106 0.000 2.179 67 L HA 0.006 4.346 4.340 0.001 0.000 0.208 67 L C 2.722 179.623 176.870 0.052 0.000 1.096 67 L CA 0.927 55.817 54.840 0.083 0.000 0.779 67 L CB -0.635 41.419 42.059 -0.008 0.000 0.922 67 L HN 0.295 nan 8.230 nan 0.000 0.443 68 A N 0.385 123.217 122.820 0.019 0.000 1.902 68 A HA -0.132 4.188 4.320 0.001 0.000 0.217 68 A C 2.551 180.144 177.584 0.016 0.000 1.181 68 A CA 1.652 53.697 52.037 0.013 0.000 0.623 68 A CB -0.628 18.375 19.000 0.004 0.000 0.818 68 A HN 0.367 nan 8.150 nan 0.000 0.443 69 A N -0.607 122.208 122.820 -0.009 0.000 1.933 69 A HA -0.024 4.296 4.320 0.001 0.000 0.218 69 A C 2.080 179.711 177.584 0.079 0.000 1.175 69 A CA 1.659 53.648 52.037 -0.081 0.000 0.628 69 A CB -0.585 18.198 19.000 -0.360 0.000 0.814 69 A HN 0.564 nan 8.150 nan 0.000 0.444 70 L N -0.083 121.272 121.223 0.220 0.000 2.012 70 L HA -0.177 4.163 4.340 0.001 0.000 0.210 70 L C 2.243 179.168 176.870 0.091 0.000 1.073 70 L CA 2.700 57.678 54.840 0.229 0.000 0.748 70 L CB -0.582 41.573 42.059 0.160 0.000 0.891 70 L HN 0.484 nan 8.230 nan 0.000 0.431 71 E N -0.945 119.292 120.200 0.061 0.000 2.208 71 E HA -0.122 4.228 4.350 0.001 0.000 0.193 71 E C 2.105 178.747 176.600 0.071 0.000 0.988 71 E CA 0.979 57.415 56.400 0.060 0.000 0.828 71 E CB -0.228 29.510 29.700 0.063 0.000 0.763 71 E HN 0.565 nan 8.360 nan 0.000 0.478 72 L N -0.770 120.470 121.223 0.029 0.000 2.156 72 L HA -0.071 4.270 4.340 0.001 0.000 0.208 72 L C 2.212 179.057 176.870 -0.041 0.000 1.095 72 L CA 0.432 55.259 54.840 -0.021 0.000 0.770 72 L CB -0.235 41.784 42.059 -0.066 0.000 0.914 72 L HN 0.053 nan 8.230 nan 0.000 0.439 73 V N -0.504 119.402 119.914 -0.014 0.000 2.407 73 V HA -0.315 3.805 4.120 0.001 0.000 0.248 73 V C 2.441 178.531 176.094 -0.006 0.000 1.055 73 V CA 2.055 64.335 62.300 -0.033 0.000 1.049 73 V CB -0.637 31.206 31.823 0.033 0.000 0.662 73 V HN 0.501 nan 8.190 nan 0.000 0.455 74 H N -0.308 118.719 119.070 -0.071 0.000 2.333 74 H HA -0.107 4.449 4.556 0.000 0.000 0.302 74 H C 1.932 177.229 175.328 -0.052 0.000 1.075 74 H CA 1.902 57.908 56.048 -0.070 0.000 1.348 74 H CB -0.193 29.522 29.762 -0.079 0.000 1.393 74 H HN 0.245 nan 8.280 nan 0.000 0.509 75 L N 0.710 121.912 121.223 -0.035 0.000 2.013 75 L HA -0.162 4.178 4.340 0.001 0.000 0.212 75 L C 2.433 179.213 176.870 -0.149 0.000 1.073 75 L CA 2.195 56.975 54.840 -0.100 0.000 0.753 75 L CB -1.477 40.554 42.059 -0.047 0.000 0.890 75 L HN 0.405 nan 8.230 nan 0.000 0.432 76 A N -0.569 122.166 122.820 -0.142 0.000 1.859 76 A HA -0.340 3.981 4.320 0.001 0.000 0.218 76 A C 2.539 179.989 177.584 -0.222 0.000 1.209 76 A CA 3.275 55.194 52.037 -0.197 0.000 0.639 76 A CB -1.638 17.241 19.000 -0.201 0.000 0.835 76 A HN 0.732 nan 8.150 nan 0.000 0.450 77 S N 0.123 115.716 115.700 -0.178 0.000 2.380 77 S HA -0.228 4.243 4.470 0.001 0.000 0.229 77 S C 1.948 176.480 174.600 -0.112 0.000 1.043 77 S CA 1.864 59.992 58.200 -0.121 0.000 1.038 77 S CB -0.960 62.176 63.200 -0.107 0.000 0.872 77 S HN 0.462 nan 8.310 nan 0.000 0.456 78 L N 0.721 121.820 121.223 -0.208 0.000 1.989 78 L HA -0.104 4.236 4.340 0.001 0.000 0.211 78 L C 2.826 179.670 176.870 -0.043 0.000 1.071 78 L CA 1.703 56.458 54.840 -0.143 0.000 0.749 78 L CB -0.826 41.122 42.059 -0.185 0.000 0.890 78 L HN 0.333 nan 8.230 nan 0.000 0.431 79 L N -0.918 120.273 121.223 -0.054 0.000 2.051 79 L HA -0.332 4.009 4.340 0.001 0.000 0.214 79 L C 2.485 179.425 176.870 0.117 0.000 1.076 79 L CA 1.630 56.475 54.840 0.008 0.000 0.758 79 L CB -0.715 41.324 42.059 -0.034 0.000 0.890 79 L HN 0.366 nan 8.230 nan 0.000 0.433 80 H N -1.468 117.595 119.070 -0.012 0.000 2.502 80 H HA -0.115 4.442 4.556 0.000 0.000 0.283 80 H C 1.664 176.991 175.328 -0.001 0.000 1.015 80 H CA 0.305 56.351 56.048 -0.003 0.000 1.298 80 H CB 0.350 30.109 29.762 -0.005 0.000 1.411 80 H HN 0.388 nan 8.280 nan 0.000 0.556 81 D N 0.822 121.289 120.400 0.112 0.000 2.077 81 D HA -0.131 4.509 4.640 0.001 0.000 0.196 81 D C 1.543 177.874 176.300 0.052 0.000 0.986 81 D CA 1.080 55.117 54.000 0.061 0.000 0.829 81 D CB -0.253 40.572 40.800 0.041 0.000 0.983 81 D HN 0.336 nan 8.370 nan 0.000 0.453 82 D N 0.468 120.900 120.400 0.054 0.000 2.172 82 D HA -0.142 4.498 4.640 0.001 0.000 0.196 82 D C 2.005 178.336 176.300 0.052 0.000 0.999 82 D CA 0.368 54.398 54.000 0.052 0.000 0.856 82 D CB -0.367 40.465 40.800 0.054 0.000 0.934 82 D HN 0.069 nan 8.370 nan 0.000 0.453 83 V N 0.318 120.268 119.914 0.060 0.000 2.667 83 V HA -0.143 3.977 4.120 0.001 0.000 0.252 83 V C 1.956 178.064 176.094 0.024 0.000 1.065 83 V CA 1.021 63.349 62.300 0.047 0.000 1.083 83 V CB -0.195 31.658 31.823 0.051 0.000 0.692 83 V HN 0.161 nan 8.190 nan 0.000 0.468 84 I N 0.355 120.935 120.570 0.017 0.000 2.353 84 I HA -0.128 4.042 4.170 0.001 0.000 0.248 84 I C 2.021 178.148 176.117 0.016 0.000 1.119 84 I CA 1.840 63.142 61.300 0.004 0.000 1.417 84 I CB -0.414 37.585 38.000 -0.003 0.000 1.078 84 I HN 0.330 nan 8.210 nan 0.000 0.421 85 D N 0.767 121.183 120.400 0.026 0.000 2.213 85 D HA 0.065 4.705 4.640 0.001 0.000 0.205 85 D C 1.354 177.673 176.300 0.032 0.000 0.961 85 D CA 1.152 55.170 54.000 0.030 0.000 0.853 85 D CB -0.060 40.760 40.800 0.033 0.000 0.967 85 D HN 0.349 nan 8.370 nan 0.000 0.496 86 G N 0.225 109.046 108.800 0.034 0.000 2.370 86 G HA2 -0.009 3.951 3.960 0.001 0.000 0.268 86 G HA3 -0.009 3.951 3.960 0.001 0.000 0.268 86 G C 0.119 175.039 174.900 0.033 0.000 1.122 86 G CA -0.028 45.095 45.100 0.038 0.000 0.963 86 G HN 0.564 nan 8.290 nan 0.000 0.500 87 A N -0.315 122.522 122.820 0.029 0.000 2.293 87 A HA 0.855 5.175 4.320 0.001 0.000 0.302 87 A C 1.168 178.722 177.584 -0.049 0.000 1.119 87 A CA 0.388 52.429 52.037 0.005 0.000 0.823 87 A CB 0.818 19.836 19.000 0.029 0.000 1.097 87 A HN 0.745 nan 8.150 nan 0.000 0.491 88 R N 0.305 120.684 120.500 -0.203 0.000 2.237 88 R HA 0.238 4.578 4.340 0.001 0.000 0.195 88 R C -1.055 174.781 176.300 -0.773 0.000 0.956 88 R CA 0.462 56.215 56.100 -0.577 0.000 1.029 88 R CB 0.157 29.806 30.300 -1.086 0.000 0.972 88 R HN 0.636 nan 8.270 nan 0.000 0.493 89 F N 0.672 120.575 119.950 -0.079 0.000 2.529 89 F HA 0.394 4.921 4.527 0.000 0.000 0.320 89 F C -0.288 175.505 175.800 -0.012 0.000 1.118 89 F CA -1.297 56.672 58.000 -0.053 0.000 0.915 89 F CB 1.815 40.772 39.000 -0.072 0.000 1.161 89 F HN -0.189 nan 8.300 nan 0.000 0.445 90 R N 2.864 123.479 120.500 0.191 0.000 2.412 90 R HA 0.572 4.912 4.340 0.001 0.000 0.304 90 R C -0.741 175.622 176.300 0.106 0.000 1.066 90 R CA -0.977 55.194 56.100 0.118 0.000 0.923 90 R CB 0.465 30.813 30.300 0.081 0.000 1.156 90 R HN 0.516 nan 8.270 nan 0.000 0.513 91 R N 3.468 124.023 120.500 0.091 0.000 3.267 91 R HA -0.139 4.201 4.340 0.001 0.000 0.254 91 R C 0.800 177.133 176.300 0.055 0.000 0.993 91 R CA 1.265 57.405 56.100 0.068 0.000 0.670 91 R CB -2.235 28.108 30.300 0.070 0.000 1.125 91 R HN 1.360 nan 8.270 nan 0.000 0.434 92 G N -1.295 107.529 108.800 0.040 0.000 2.143 92 G HA2 -0.399 3.561 3.960 0.001 0.000 0.249 92 G HA3 -0.399 3.561 3.960 0.001 0.000 0.249 92 G C -0.040 174.901 174.900 0.069 0.000 0.981 92 G CA 0.744 45.847 45.100 0.005 0.000 0.665 92 G HN 0.788 nan 8.290 nan 0.000 0.528 93 K N -0.667 119.834 120.400 0.169 0.000 2.509 93 K HA 0.708 5.028 4.320 0.001 0.000 0.266 93 K C -0.705 176.073 176.600 0.297 0.000 0.987 93 K CA -1.181 55.231 56.287 0.208 0.000 0.868 93 K CB 1.816 34.383 32.500 0.112 0.000 1.421 93 K HN 0.089 nan 8.250 nan 0.000 0.444 94 E N 1.908 122.229 120.200 0.201 0.000 2.289 94 E HA 0.065 4.416 4.350 0.001 0.000 0.278 94 E C -0.204 176.436 176.600 0.066 0.000 1.032 94 E CA -0.479 55.920 56.400 -0.002 0.000 0.854 94 E CB 1.143 30.852 29.700 0.016 0.000 1.046 94 E HN 0.665 nan 8.360 nan 0.000 0.409 95 T N 0.095 114.670 114.554 0.035 0.000 2.856 95 T HA 0.048 4.398 4.350 0.001 0.000 0.306 95 T C 1.501 176.283 174.700 0.137 0.000 1.062 95 T CA -0.783 61.368 62.100 0.086 0.000 1.083 95 T CB 0.565 69.474 68.868 0.068 0.000 0.984 95 T HN 0.294 nan 8.240 nan 0.000 0.542 96 I N 2.470 123.127 120.570 0.146 0.000 2.361 96 I HA -0.155 4.015 4.170 0.001 0.000 0.251 96 I C 2.234 178.477 176.117 0.210 0.000 1.133 96 I CA 1.784 63.219 61.300 0.226 0.000 1.413 96 I CB -1.768 36.342 38.000 0.183 0.000 1.073 96 I HN 0.847 nan 8.210 nan 0.000 0.424 97 N N 0.436 119.218 118.700 0.138 0.000 2.457 97 N HA -0.199 4.541 4.740 0.001 0.000 0.180 97 N C 1.647 177.189 175.510 0.053 0.000 1.050 97 N CA 0.609 53.717 53.050 0.097 0.000 0.906 97 N CB -0.818 37.719 38.487 0.084 0.000 0.968 97 N HN 0.313 nan 8.380 nan 0.000 0.445 98 F N 0.609 120.526 119.950 -0.055 0.000 2.317 98 F HA 0.334 4.861 4.527 0.000 0.000 0.293 98 F C 1.980 177.690 175.800 -0.151 0.000 1.085 98 F CA 0.563 58.492 58.000 -0.118 0.000 1.390 98 F CB 0.022 38.901 39.000 -0.202 0.000 1.077 98 F HN -0.054 nan 8.300 nan 0.000 0.517 99 M N -1.090 118.326 119.600 -0.308 0.000 2.123 99 M HA -0.144 4.336 4.480 0.001 0.000 0.263 99 M C 1.195 177.039 176.300 -0.760 0.000 1.069 99 M CA 1.940 56.879 55.300 -0.602 0.000 1.133 99 M CB -0.429 31.841 32.600 -0.550 0.000 1.356 99 M HN 0.177 nan 8.290 nan 0.000 0.415 100 Y N -0.710 119.520 120.300 -0.117 0.000 2.453 100 Y HA 0.498 5.048 4.550 0.001 0.000 0.247 100 Y C 0.989 176.842 175.900 -0.079 0.000 1.124 100 Y CA 0.075 58.124 58.100 -0.084 0.000 1.243 100 Y CB 0.489 38.931 38.460 -0.029 0.000 1.213 100 Y HN 0.304 nan 8.280 nan 0.000 0.523 101 G N 0.187 109.003 108.800 0.027 0.000 2.423 101 G HA2 -0.184 3.777 3.960 0.001 0.000 0.684 101 G HA3 -0.184 3.777 3.960 0.001 0.000 0.684 101 G C -0.590 174.337 174.900 0.045 0.000 1.309 101 G CA -0.285 44.821 45.100 0.009 0.000 0.950 101 G HN -0.014 nan 8.290 nan 0.000 0.587 102 D N -0.369 120.048 120.400 0.028 0.000 2.149 102 D HA -0.022 4.618 4.640 0.001 0.000 0.201 102 D C 2.207 178.531 176.300 0.039 0.000 0.972 102 D CA 1.306 55.327 54.000 0.035 0.000 0.835 102 D CB 0.060 40.871 40.800 0.019 0.000 0.966 102 D HN 0.492 nan 8.370 nan 0.000 0.476 103 K N 0.671 121.090 120.400 0.031 0.000 2.057 103 K HA -0.051 4.269 4.320 0.001 0.000 0.206 103 K C 2.006 178.632 176.600 0.042 0.000 1.050 103 K CA 1.033 57.336 56.287 0.028 0.000 0.935 103 K CB 0.023 32.533 32.500 0.017 0.000 0.715 103 K HN -0.011 nan 8.250 nan 0.000 0.439 104 A N 1.361 124.212 122.820 0.052 0.000 1.892 104 A HA -0.194 4.126 4.320 0.001 0.000 0.218 104 A C 2.361 179.990 177.584 0.074 0.000 1.188 104 A CA 2.174 54.243 52.037 0.054 0.000 0.631 104 A CB -1.005 18.049 19.000 0.090 0.000 0.822 104 A HN 0.493 nan 8.150 nan 0.000 0.447 105 A N -0.669 122.211 122.820 0.100 0.000 1.892 105 A HA -0.058 4.262 4.320 0.001 0.000 0.218 105 A C 2.270 179.944 177.584 0.150 0.000 1.188 105 A CA 2.114 54.223 52.037 0.120 0.000 0.631 105 A CB -1.037 18.031 19.000 0.114 0.000 0.822 105 A HN 0.473 nan 8.150 nan 0.000 0.447 106 V N -0.265 119.735 119.914 0.145 0.000 2.270 106 V HA -0.206 3.915 4.120 0.001 0.000 0.245 106 V C 3.058 179.278 176.094 0.210 0.000 1.043 106 V CA 1.883 64.318 62.300 0.225 0.000 1.014 106 V CB -1.435 30.432 31.823 0.073 0.000 0.645 106 V HN 0.615 nan 8.190 nan 0.000 0.447 107 A N 0.111 122.990 122.820 0.098 0.000 1.986 107 A HA -0.185 4.136 4.320 0.001 0.000 0.220 107 A C 2.392 179.978 177.584 0.003 0.000 1.171 107 A CA 2.354 54.413 52.037 0.037 0.000 0.640 107 A CB -0.761 18.235 19.000 -0.007 0.000 0.811 107 A HN 0.602 nan 8.150 nan 0.000 0.451 108 A N -0.588 122.261 122.820 0.049 0.000 1.873 108 A HA 0.173 4.493 4.320 0.001 0.000 0.215 108 A C 2.448 180.088 177.584 0.093 0.000 1.186 108 A CA 1.779 53.886 52.037 0.116 0.000 0.616 108 A CB -1.426 17.707 19.000 0.222 0.000 0.823 108 A HN 0.790 nan 8.150 nan 0.000 0.442 109 G N -0.204 108.602 108.800 0.010 0.000 2.450 109 G HA2 -0.237 3.723 3.960 0.001 0.000 0.220 109 G HA3 -0.237 3.723 3.960 0.001 0.000 0.220 109 G C 1.080 175.826 174.900 -0.256 0.000 1.130 109 G CA 1.263 46.224 45.100 -0.231 0.000 0.760 109 G HN 0.525 nan 8.290 nan 0.000 0.557 110 D N -0.044 120.297 120.400 -0.098 0.000 2.183 110 D HA -0.024 4.616 4.640 0.001 0.000 0.205 110 D C 2.349 178.611 176.300 -0.064 0.000 0.962 110 D CA 0.225 54.199 54.000 -0.044 0.000 0.849 110 D CB -0.096 40.731 40.800 0.045 0.000 0.978 110 D HN 0.244 nan 8.370 nan 0.000 0.488 111 L N 1.095 122.256 121.223 -0.102 0.000 2.093 111 L HA -0.088 4.252 4.340 0.001 0.000 0.208 111 L C 2.197 178.970 176.870 -0.162 0.000 1.085 111 L CA 1.138 55.865 54.840 -0.189 0.000 0.755 111 L CB -0.428 41.360 42.059 -0.452 0.000 0.904 111 L HN -0.185 nan 8.230 nan 0.000 0.435 112 V N -0.589 119.317 119.914 -0.013 0.000 2.295 112 V HA -0.275 3.845 4.120 0.001 0.000 0.246 112 V C 2.491 178.494 176.094 -0.153 0.000 1.049 112 V CA 1.732 64.029 62.300 -0.005 0.000 1.024 112 V CB -0.645 31.190 31.823 0.019 0.000 0.648 112 V HN 0.469 nan 8.190 nan 0.000 0.447 113 L N -0.136 120.995 121.223 -0.153 0.000 2.079 113 L HA -0.131 4.209 4.340 0.001 0.000 0.210 113 L C 2.325 179.092 176.870 -0.172 0.000 1.081 113 L CA 1.778 56.496 54.840 -0.203 0.000 0.752 113 L CB -0.529 41.444 42.059 -0.145 0.000 0.896 113 L HN 0.131 nan 8.230 nan 0.000 0.433 114 V N -0.425 119.437 119.914 -0.086 0.000 2.343 114 V HA -0.280 3.840 4.120 0.001 0.000 0.247 114 V C 2.739 178.684 176.094 -0.249 0.000 1.051 114 V CA 1.740 64.032 62.300 -0.013 0.000 1.036 114 V CB -0.877 30.914 31.823 -0.052 0.000 0.654 114 V HN 0.765 nan 8.190 nan 0.000 0.451 115 S N 1.063 116.369 115.700 -0.655 0.000 2.383 115 S HA -0.204 4.267 4.470 0.001 0.000 0.229 115 S C 2.074 176.486 174.600 -0.314 0.000 1.030 115 S CA 1.490 59.118 58.200 -0.953 0.000 1.002 115 S CB -0.586 62.075 63.200 -0.899 0.000 0.829 115 S HN 0.587 nan 8.310 nan 0.000 0.467 116 A N 1.221 123.884 122.820 -0.261 0.000 1.873 116 A HA 0.144 4.464 4.320 0.001 0.000 0.215 116 A C 1.980 179.432 177.584 -0.220 0.000 1.186 116 A CA 1.234 53.119 52.037 -0.255 0.000 0.616 116 A CB -1.206 17.595 19.000 -0.332 0.000 0.823 116 A HN 0.557 nan 8.150 nan 0.000 0.442 117 F N -0.843 119.025 119.950 -0.137 0.000 2.091 117 F HA -0.275 4.252 4.527 0.000 0.000 0.299 117 F C 2.607 178.368 175.800 -0.064 0.000 1.103 117 F CA 1.647 59.586 58.000 -0.101 0.000 1.228 117 F CB -0.276 38.696 39.000 -0.046 0.000 0.984 117 F HN 0.452 nan 8.300 nan 0.000 0.477 118 H N 0.125 119.270 119.070 0.126 0.000 2.321 118 H HA -0.144 4.413 4.556 0.001 0.000 0.300 118 H C 2.030 177.400 175.328 0.071 0.000 1.087 118 H CA 2.083 58.208 56.048 0.128 0.000 1.319 118 H CB -0.381 29.544 29.762 0.270 0.000 1.379 118 H HN 0.155 nan 8.280 nan 0.000 0.501 119 T N 0.893 115.530 114.554 0.139 0.000 2.652 119 T HA -0.127 4.224 4.350 0.001 0.000 0.267 119 T C 2.370 177.012 174.700 -0.096 0.000 1.039 119 T CA 1.748 63.874 62.100 0.043 0.000 1.153 119 T CB -0.558 68.311 68.868 0.001 0.000 0.863 119 T HN 0.151 nan 8.240 nan 0.000 0.428 120 V N 1.403 121.209 119.914 -0.180 0.000 2.332 120 V HA -0.182 3.938 4.120 0.001 0.000 0.248 120 V C 2.570 178.603 176.094 -0.102 0.000 1.055 120 V CA 2.064 64.242 62.300 -0.205 0.000 1.038 120 V CB -0.692 30.917 31.823 -0.358 0.000 0.651 120 V HN 0.447 nan 8.190 nan 0.000 0.450 121 E N 0.656 120.799 120.200 -0.095 0.000 2.038 121 E HA -0.246 4.104 4.350 0.001 0.000 0.195 121 E C 2.177 178.702 176.600 -0.126 0.000 1.000 121 E CA 1.723 58.063 56.400 -0.100 0.000 0.803 121 E CB -0.313 29.312 29.700 -0.125 0.000 0.750 121 E HN 0.562 nan 8.360 nan 0.000 0.448 122 E N 0.163 120.245 120.200 -0.197 0.000 2.171 122 E HA -0.203 4.147 4.350 0.001 0.000 0.197 122 E C 2.299 178.860 176.600 -0.065 0.000 0.997 122 E CA 1.281 57.595 56.400 -0.144 0.000 0.810 122 E CB -0.324 29.294 29.700 -0.136 0.000 0.738 122 E HN 0.491 nan 8.360 nan 0.000 0.467 123 I N 0.296 120.836 120.570 -0.051 0.000 2.454 123 I HA -0.155 4.015 4.170 0.001 0.000 0.254 123 I C 1.485 177.598 176.117 -0.007 0.000 1.156 123 I CA 0.854 62.144 61.300 -0.017 0.000 1.433 123 I CB -0.536 37.461 38.000 -0.004 0.000 1.082 123 I HN 0.128 nan 8.210 nan 0.000 0.432 124 G N 1.067 109.858 108.800 -0.015 0.000 2.698 124 G HA2 -0.265 3.695 3.960 0.001 0.000 0.225 124 G HA3 -0.265 3.695 3.960 0.001 0.000 0.225 124 G C -0.127 174.780 174.900 0.011 0.000 1.345 124 G CA -0.186 44.910 45.100 -0.005 0.000 0.871 124 G HN 0.534 nan 8.290 nan 0.000 0.540 125 N N -0.755 117.954 118.700 0.015 0.000 2.468 125 N HA -0.138 4.602 4.740 0.001 0.000 0.274 125 N C 0.967 176.496 175.510 0.032 0.000 1.380 125 N CA 1.106 54.172 53.050 0.027 0.000 0.782 125 N CB -1.017 37.495 38.487 0.042 0.000 0.898 125 N HN 0.714 nan 8.380 nan 0.000 0.496 126 N N 3.016 121.730 118.700 0.023 0.000 2.166 126 N HA -0.107 4.633 4.740 0.001 0.000 0.186 126 N C 1.309 176.839 175.510 0.035 0.000 1.019 126 N CA 1.395 54.459 53.050 0.024 0.000 0.856 126 N CB 0.009 38.504 38.487 0.012 0.000 0.993 126 N HN 0.662 nan 8.380 nan 0.000 0.426 127 K N 0.432 120.850 120.400 0.030 0.000 2.057 127 K HA -0.083 4.238 4.320 0.001 0.000 0.207 127 K C 1.968 178.602 176.600 0.056 0.000 1.049 127 K CA 0.646 56.949 56.287 0.027 0.000 0.931 127 K CB -0.207 32.300 32.500 0.012 0.000 0.714 127 K HN 0.028 nan 8.250 nan 0.000 0.440 128 L N 1.587 122.863 121.223 0.088 0.000 2.005 128 L HA -0.121 4.219 4.340 0.001 0.000 0.207 128 L C 2.415 179.429 176.870 0.240 0.000 1.072 128 L CA 1.572 56.514 54.840 0.170 0.000 0.744 128 L CB -0.466 41.701 42.059 0.180 0.000 0.895 128 L HN 0.030 nan 8.230 nan 0.000 0.433 129 R N -0.669 119.928 120.500 0.162 0.000 2.113 129 R HA -0.212 4.128 4.340 0.001 0.000 0.244 129 R C 2.442 178.855 176.300 0.189 0.000 1.142 129 R CA 2.047 58.244 56.100 0.161 0.000 0.953 129 R CB -0.199 30.149 30.300 0.081 0.000 0.860 129 R HN 0.370 nan 8.270 nan 0.000 0.438 130 R N -0.660 119.912 120.500 0.120 0.000 2.115 130 R HA -0.019 4.321 4.340 0.001 0.000 0.226 130 R C 2.247 178.599 176.300 0.087 0.000 1.100 130 R CA 0.970 57.124 56.100 0.091 0.000 0.980 130 R CB -0.134 30.190 30.300 0.039 0.000 0.875 130 R HN 0.273 nan 8.270 nan 0.000 0.445 131 A N 0.511 123.375 122.820 0.074 0.000 1.898 131 A HA -0.135 4.185 4.320 0.001 0.000 0.216 131 A C 1.820 179.407 177.584 0.005 0.000 1.181 131 A CA 1.036 53.065 52.037 -0.013 0.000 0.620 131 A CB -0.508 18.454 19.000 -0.065 0.000 0.819 131 A HN 0.188 nan 8.150 nan 0.000 0.442 132 F N -0.734 119.242 119.950 0.043 0.000 2.186 132 F HA -0.105 4.423 4.527 0.001 0.000 0.299 132 F C 2.023 177.877 175.800 0.090 0.000 1.090 132 F CA 1.503 59.532 58.000 0.049 0.000 1.307 132 F CB -0.198 38.833 39.000 0.051 0.000 1.019 132 F HN 0.272 nan 8.300 nan 0.000 0.489 133 L N 0.140 121.569 121.223 0.344 0.000 2.109 133 L HA -0.167 4.173 4.340 0.001 0.000 0.207 133 L C 1.932 178.909 176.870 0.179 0.000 1.086 133 L CA 1.679 56.712 54.840 0.323 0.000 0.760 133 L CB -0.956 41.248 42.059 0.242 0.000 0.910 133 L HN 0.013 nan 8.230 nan 0.000 0.437 134 N N -1.166 117.595 118.700 0.102 0.000 2.270 134 N HA -0.133 4.607 4.740 0.001 0.000 0.181 134 N C 1.651 177.190 175.510 0.049 0.000 1.016 134 N CA 1.398 54.477 53.050 0.048 0.000 0.870 134 N CB -0.025 38.454 38.487 -0.014 0.000 0.979 134 N HN 0.246 nan 8.380 nan 0.000 0.431 135 V N 0.629 120.568 119.914 0.043 0.000 2.453 135 V HA -0.093 4.027 4.120 0.001 0.000 0.247 135 V C 2.157 178.282 176.094 0.051 0.000 1.048 135 V CA 1.048 63.373 62.300 0.042 0.000 1.049 135 V CB -0.343 31.470 31.823 -0.017 0.000 0.672 135 V HN 0.325 nan 8.190 nan 0.000 0.457 136 I N 0.800 121.416 120.570 0.077 0.000 2.226 136 I HA -0.159 4.011 4.170 0.001 0.000 0.245 136 I C 2.559 178.730 176.117 0.090 0.000 1.100 136 I CA 1.706 63.051 61.300 0.074 0.000 1.374 136 I CB -0.847 37.208 38.000 0.092 0.000 1.057 136 I HN 0.422 nan 8.210 nan 0.000 0.413 137 G N 0.671 109.535 108.800 0.106 0.000 2.418 137 G HA2 -0.232 3.728 3.960 0.001 0.000 0.217 137 G HA3 -0.232 3.728 3.960 0.001 0.000 0.217 137 G C 1.738 176.676 174.900 0.063 0.000 1.158 137 G CA 0.481 45.633 45.100 0.088 0.000 0.771 137 G HN 0.283 nan 8.290 nan 0.000 0.545 138 K N -0.492 119.943 120.400 0.058 0.000 2.103 138 K HA 0.017 4.337 4.320 0.001 0.000 0.207 138 K C 2.627 179.252 176.600 0.042 0.000 1.048 138 K CA 1.264 57.581 56.287 0.050 0.000 0.930 138 K CB -0.189 32.348 32.500 0.061 0.000 0.716 138 K HN 0.307 nan 8.250 nan 0.000 0.444 139 M N -0.296 119.330 119.600 0.042 0.000 2.200 139 M HA -0.126 4.354 4.480 0.001 0.000 0.265 139 M C 2.116 178.439 176.300 0.039 0.000 1.066 139 M CA 1.342 56.663 55.300 0.035 0.000 1.127 139 M CB 0.070 32.688 32.600 0.029 0.000 1.379 139 M HN -0.007 nan 8.290 nan 0.000 0.420 140 S N -0.083 115.646 115.700 0.048 0.000 2.406 140 S HA -0.128 4.342 4.470 0.001 0.000 0.228 140 S C 1.758 176.381 174.600 0.040 0.000 1.020 140 S CA 0.977 59.208 58.200 0.051 0.000 0.965 140 S CB -0.237 63.002 63.200 0.065 0.000 0.798 140 S HN 0.460 nan 8.310 nan 0.000 0.488 141 E N 1.384 121.606 120.200 0.037 0.000 2.031 141 E HA -0.140 4.211 4.350 0.001 0.000 0.193 141 E C 2.198 178.811 176.600 0.021 0.000 0.994 141 E CA 1.058 57.476 56.400 0.028 0.000 0.800 141 E CB -0.221 29.496 29.700 0.029 0.000 0.752 141 E HN 0.466 nan 8.360 nan 0.000 0.447 142 A N 0.816 123.648 122.820 0.020 0.000 1.972 142 A HA -0.214 4.106 4.320 0.001 0.000 0.219 142 A C 1.960 179.551 177.584 0.012 0.000 1.169 142 A CA 1.743 53.786 52.037 0.011 0.000 0.635 142 A CB -0.496 18.507 19.000 0.005 0.000 0.810 142 A HN 0.281 nan 8.150 nan 0.000 0.446 143 E N -0.283 119.929 120.200 0.020 0.000 2.038 143 E HA -0.188 4.162 4.350 0.001 0.000 0.195 143 E C 1.836 178.442 176.600 0.010 0.000 1.000 143 E CA 1.502 57.914 56.400 0.020 0.000 0.803 143 E CB -0.348 29.371 29.700 0.032 0.000 0.750 143 E HN 0.454 nan 8.360 nan 0.000 0.448 144 L N 0.364 121.594 121.223 0.011 0.000 2.027 144 L HA -0.037 4.303 4.340 0.001 0.000 0.206 144 L C 2.132 179.002 176.870 -0.001 0.000 1.074 144 L CA 1.612 56.453 54.840 0.002 0.000 0.745 144 L CB -0.556 41.507 42.059 0.007 0.000 0.898 144 L HN 0.277 nan 8.230 nan 0.000 0.433 145 I N -0.251 120.323 120.570 0.006 0.000 2.208 145 I HA -0.327 3.843 4.170 0.001 0.000 0.245 145 I C 2.550 178.669 176.117 0.005 0.000 1.097 145 I CA 1.770 63.074 61.300 0.007 0.000 1.363 145 I CB -0.466 37.541 38.000 0.011 0.000 1.051 145 I HN 0.478 nan 8.210 nan 0.000 0.413 146 E N 0.664 120.867 120.200 0.005 0.000 2.097 146 E HA -0.275 4.075 4.350 0.001 0.000 0.196 146 E C 2.088 178.680 176.600 -0.014 0.000 1.000 146 E CA 1.248 57.653 56.400 0.008 0.000 0.804 146 E CB 0.121 29.829 29.700 0.013 0.000 0.740 146 E HN 0.434 nan 8.360 nan 0.000 0.454 147 Q N -0.244 119.538 119.800 -0.031 0.000 2.369 147 Q HA -0.040 4.301 4.340 0.001 0.000 0.206 147 Q C 2.055 178.008 176.000 -0.079 0.000 0.963 147 Q CA 0.584 56.346 55.803 -0.069 0.000 0.894 147 Q CB 0.129 28.829 28.738 -0.064 0.000 0.965 147 Q HN 0.434 nan 8.270 nan 0.000 0.475 148 L N -0.423 120.776 121.223 -0.040 0.000 2.558 148 L HA 0.051 4.391 4.340 0.001 0.000 0.225 148 L C 1.369 178.231 176.870 -0.014 0.000 1.128 148 L CA 0.352 55.176 54.840 -0.028 0.000 0.868 148 L CB 0.193 42.248 42.059 -0.007 0.000 1.006 148 L HN -0.026 nan 8.230 nan 0.000 0.454 149 S N -1.236 114.458 115.700 -0.009 0.000 2.539 149 S HA 0.104 4.574 4.470 0.001 0.000 0.221 149 S C 1.525 176.134 174.600 0.015 0.000 0.987 149 S CA -0.423 57.793 58.200 0.026 0.000 0.929 149 S CB 0.315 63.543 63.200 0.048 0.000 0.832 149 S HN 0.251 nan 8.310 nan 0.000 0.492 150 R N 1.291 121.740 120.500 -0.085 0.000 2.313 150 R HA -0.287 4.053 4.340 0.001 0.000 0.210 150 R C 0.530 176.750 176.300 -0.135 0.000 1.096 150 R CA 2.558 58.510 56.100 -0.248 0.000 0.681 150 R CB -0.647 29.334 30.300 -0.530 0.000 0.918 150 R HN 0.530 nan 8.270 nan 0.000 0.333 151 Y N -0.254 120.059 120.300 0.021 0.000 2.571 151 Y HA 0.278 4.828 4.550 0.001 0.000 0.275 151 Y C 0.136 176.221 175.900 0.308 0.000 1.179 151 Y CA -0.615 57.537 58.100 0.086 0.000 1.242 151 Y CB 0.613 39.093 38.460 0.034 0.000 1.126 151 Y HN 0.000 nan 8.280 nan 0.000 0.524 152 K N 2.108 122.749 120.400 0.402 0.000 2.324 152 K HA 0.299 4.619 4.320 0.001 0.000 0.253 152 K C -2.790 173.992 176.600 0.303 0.000 0.932 152 K CA -2.134 54.383 56.287 0.384 0.000 0.799 152 K CB 1.678 34.315 32.500 0.228 0.000 1.154 152 K HN -0.176 nan 8.250 nan 0.000 0.425 153 P HA 0.006 nan 4.420 nan 0.000 0.264 153 P C -0.456 176.867 177.300 0.038 0.000 1.193 153 P CA 0.168 63.271 63.100 0.005 0.000 0.763 153 P CB 0.273 31.999 31.700 0.043 0.000 0.810 154 I N 0.123 120.695 120.570 0.003 0.000 2.822 154 I HA 0.546 4.717 4.170 0.001 0.000 0.312 154 I C 0.774 176.918 176.117 0.043 0.000 1.011 154 I CA -0.958 60.371 61.300 0.049 0.000 1.105 154 I CB 1.768 39.817 38.000 0.082 0.000 1.291 154 I HN 0.261 nan 8.210 nan 0.000 0.474 155 T N 0.325 114.918 114.554 0.066 0.000 2.801 155 T HA 0.220 4.570 4.350 0.001 0.000 0.324 155 T C 0.747 175.506 174.700 0.099 0.000 1.088 155 T CA -0.091 62.048 62.100 0.065 0.000 0.975 155 T CB 0.719 69.625 68.868 0.062 0.000 1.316 155 T HN 0.784 nan 8.240 nan 0.000 0.533 156 K N 0.176 120.635 120.400 0.099 0.000 2.323 156 K HA 0.092 4.412 4.320 0.001 0.000 0.197 156 K C 2.076 178.774 176.600 0.164 0.000 1.043 156 K CA 0.878 57.255 56.287 0.150 0.000 0.997 156 K CB -0.259 32.310 32.500 0.115 0.000 0.807 156 K HN 0.796 nan 8.250 nan 0.000 0.497 157 E N -0.087 120.178 120.200 0.108 0.000 2.072 157 E HA -0.131 4.219 4.350 0.001 0.000 0.190 157 E C 1.601 178.249 176.600 0.080 0.000 0.982 157 E CA 1.214 57.663 56.400 0.081 0.000 0.803 157 E CB -0.155 29.579 29.700 0.057 0.000 0.755 157 E HN 0.319 nan 8.360 nan 0.000 0.453 158 E N 0.240 120.497 120.200 0.094 0.000 2.107 158 E HA -0.178 4.173 4.350 0.001 0.000 0.191 158 E C 1.732 178.392 176.600 0.101 0.000 0.982 158 E CA 0.899 57.349 56.400 0.084 0.000 0.809 158 E CB -0.189 29.563 29.700 0.085 0.000 0.756 158 E HN 0.303 nan 8.360 nan 0.000 0.459 159 Y N 1.192 121.513 120.300 0.034 0.000 2.181 159 Y HA -0.195 4.355 4.550 0.000 0.000 0.288 159 Y C 1.708 177.627 175.900 0.030 0.000 1.146 159 Y CA 1.429 59.552 58.100 0.039 0.000 1.164 159 Y CB -0.119 38.377 38.460 0.060 0.000 0.982 159 Y HN -0.032 nan 8.280 nan 0.000 0.515 160 L N -0.302 120.874 121.223 -0.077 0.000 2.093 160 L HA -0.174 4.166 4.340 0.001 0.000 0.208 160 L C 2.533 179.321 176.870 -0.137 0.000 1.085 160 L CA 1.361 56.100 54.840 -0.169 0.000 0.755 160 L CB -0.535 41.511 42.059 -0.022 0.000 0.904 160 L HN 0.152 nan 8.230 nan 0.000 0.435 161 R N 0.132 120.595 120.500 -0.062 0.000 2.127 161 R HA -0.133 4.208 4.340 0.001 0.000 0.238 161 R C 2.202 178.469 176.300 -0.056 0.000 1.134 161 R CA 1.255 57.333 56.100 -0.036 0.000 0.975 161 R CB -0.315 29.983 30.300 -0.003 0.000 0.865 161 R HN 0.360 nan 8.270 nan 0.000 0.447 162 I N 0.347 120.863 120.570 -0.091 0.000 2.162 162 I HA -0.221 3.949 4.170 0.001 0.000 0.238 162 I C 2.494 178.532 176.117 -0.132 0.000 1.076 162 I CA 1.155 62.401 61.300 -0.090 0.000 1.353 162 I CB -0.497 37.454 38.000 -0.081 0.000 1.063 162 I HN 0.049 nan 8.210 nan 0.000 0.408 163 V N -0.972 118.778 119.914 -0.274 0.000 2.490 163 V HA -0.212 3.909 4.120 0.001 0.000 0.250 163 V C 1.844 177.862 176.094 -0.126 0.000 1.061 163 V CA 1.674 63.821 62.300 -0.256 0.000 1.064 163 V CB -1.009 30.521 31.823 -0.487 0.000 0.670 163 V HN 0.440 nan 8.190 nan 0.000 0.461 164 E N 0.889 121.021 120.200 -0.114 0.000 2.478 164 E HA 0.103 4.453 4.350 0.001 0.000 0.198 164 E C 2.007 178.596 176.600 -0.019 0.000 1.046 164 E CA 0.765 57.129 56.400 -0.060 0.000 0.870 164 E CB 0.033 29.703 29.700 -0.050 0.000 0.818 164 E HN 0.784 nan 8.360 nan 0.000 0.527 165 G N 1.092 109.883 108.800 -0.015 0.000 2.853 165 G HA2 -0.104 3.856 3.960 0.001 0.000 0.202 165 G HA3 -0.104 3.856 3.960 0.001 0.000 0.202 165 G C 1.360 176.270 174.900 0.017 0.000 1.118 165 G CA -0.214 44.894 45.100 0.013 0.000 0.831 165 G HN -0.007 nan 8.290 nan 0.000 0.613 166 K N 0.255 120.659 120.400 0.007 0.000 2.280 166 K HA 0.007 4.327 4.320 0.001 0.000 0.202 166 K C 1.857 178.490 176.600 0.056 0.000 1.047 166 K CA 1.557 57.860 56.287 0.026 0.000 0.942 166 K CB 0.020 32.530 32.500 0.017 0.000 0.739 166 K HN 0.303 nan 8.250 nan 0.000 0.457 167 S N -2.705 113.034 115.700 0.064 0.000 2.699 167 S HA 0.143 4.614 4.470 0.001 0.000 0.277 167 S C 1.403 176.121 174.600 0.197 0.000 1.062 167 S CA 0.210 58.498 58.200 0.146 0.000 1.116 167 S CB 0.246 63.582 63.200 0.226 0.000 0.977 167 S HN 0.412 nan 8.310 nan 0.000 0.498 168 G N 1.223 110.082 108.800 0.099 0.000 2.430 168 G HA2 0.199 4.159 3.960 0.001 0.000 0.216 168 G HA3 0.199 4.159 3.960 0.001 0.000 0.216 168 G C 1.527 176.407 174.900 -0.032 0.000 1.146 168 G CA 0.869 46.005 45.100 0.060 0.000 0.793 168 G HN 0.612 nan 8.290 nan 0.000 0.537 169 A N 0.525 123.329 122.820 -0.026 0.000 1.933 169 A HA 0.065 4.385 4.320 0.001 0.000 0.218 169 A C 2.263 179.827 177.584 -0.033 0.000 1.175 169 A CA 1.536 53.568 52.037 -0.007 0.000 0.628 169 A CB -0.313 18.732 19.000 0.075 0.000 0.814 169 A HN 0.420 nan 8.150 nan 0.000 0.444 170 L N -2.043 119.127 121.223 -0.090 0.000 2.240 170 L HA 0.149 4.489 4.340 0.001 0.000 0.211 170 L C 1.848 178.547 176.870 -0.286 0.000 1.106 170 L CA 1.500 56.217 54.840 -0.205 0.000 0.793 170 L CB -0.729 41.161 42.059 -0.281 0.000 0.927 170 L HN 0.317 nan 8.230 nan 0.000 0.446 171 F N -0.383 119.483 119.950 -0.141 0.000 2.293 171 F HA 0.133 4.660 4.527 0.000 0.000 0.297 171 F C 2.403 178.091 175.800 -0.187 0.000 1.089 171 F CA 0.978 58.881 58.000 -0.162 0.000 1.377 171 F CB -1.132 37.763 39.000 -0.175 0.000 1.051 171 F HN 0.144 nan 8.300 nan 0.000 0.511 172 G N 0.141 108.855 108.800 -0.143 0.000 2.433 172 G HA2 -0.261 3.699 3.960 0.001 0.000 0.216 172 G HA3 -0.261 3.699 3.960 0.001 0.000 0.216 172 G C 1.683 176.567 174.900 -0.027 0.000 1.186 172 G CA 0.862 45.732 45.100 -0.383 0.000 0.779 172 G HN 0.276 nan 8.290 nan 0.000 0.543 173 L N 1.579 122.829 121.223 0.045 0.000 2.079 173 L HA 0.044 4.385 4.340 0.001 0.000 0.210 173 L C 3.072 179.906 176.870 -0.059 0.000 1.081 173 L CA 2.059 56.891 54.840 -0.014 0.000 0.752 173 L CB -0.827 41.099 42.059 -0.222 0.000 0.896 173 L HN 0.266 nan 8.230 nan 0.000 0.433 174 A N -0.747 122.043 122.820 -0.049 0.000 1.908 174 A HA -0.180 4.141 4.320 0.001 0.000 0.218 174 A C 2.225 179.844 177.584 0.058 0.000 1.181 174 A CA 2.040 54.082 52.037 0.009 0.000 0.627 174 A CB -0.785 18.229 19.000 0.024 0.000 0.818 174 A HN 0.498 nan 8.150 nan 0.000 0.445 175 L N -1.138 120.123 121.223 0.064 0.000 2.341 175 L HA -0.070 4.270 4.340 0.001 0.000 0.214 175 L C 2.678 179.553 176.870 0.009 0.000 1.115 175 L CA 1.233 56.120 54.840 0.079 0.000 0.820 175 L CB -0.362 41.770 42.059 0.122 0.000 0.944 175 L HN 0.625 nan 8.230 nan 0.000 0.452 176 Q N 0.527 120.335 119.800 0.014 0.000 2.354 176 Q HA -0.063 4.277 4.340 0.001 0.000 0.203 176 Q C 2.307 178.250 176.000 -0.094 0.000 0.933 176 Q CA 0.329 56.126 55.803 -0.011 0.000 0.901 176 Q CB 0.272 29.056 28.738 0.077 0.000 1.007 176 Q HN 0.498 nan 8.270 nan 0.000 0.495 177 L N 0.994 122.156 121.223 -0.102 0.000 2.010 177 L HA -0.228 4.112 4.340 0.001 0.000 0.219 177 L C -0.648 176.028 176.870 -0.324 0.000 1.077 177 L CA 1.841 56.613 54.840 -0.113 0.000 0.773 177 L CB -1.706 40.382 42.059 0.048 0.000 0.892 177 L HN 0.251 nan 8.230 nan 0.000 0.436 178 P HA -0.202 nan 4.420 nan 0.000 0.216 178 P C 1.397 178.482 177.300 -0.358 0.000 1.153 178 P CA 1.966 64.546 63.100 -0.867 0.000 0.858 178 P CB -0.016 31.169 31.700 -0.857 0.000 0.789 179 A N -0.870 121.805 122.820 -0.242 0.000 1.872 179 A HA -0.121 4.199 4.320 0.001 0.000 0.214 179 A C 2.203 179.734 177.584 -0.089 0.000 1.187 179 A CA 1.257 53.212 52.037 -0.137 0.000 0.614 179 A CB -1.576 17.362 19.000 -0.103 0.000 0.826 179 A HN 0.081 nan 8.150 nan 0.000 0.442 180 L N -0.542 120.635 121.223 -0.076 0.000 2.017 180 L HA -0.190 4.151 4.340 0.001 0.000 0.208 180 L C 2.550 179.421 176.870 0.002 0.000 1.073 180 L CA 1.164 55.989 54.840 -0.026 0.000 0.745 180 L CB -0.646 41.411 42.059 -0.003 0.000 0.894 180 L HN 0.350 nan 8.230 nan 0.000 0.432 181 L N -0.575 120.654 121.223 0.010 0.000 2.131 181 L HA -0.181 4.160 4.340 0.001 0.000 0.210 181 L C 2.634 179.523 176.870 0.032 0.000 1.092 181 L CA 0.904 55.779 54.840 0.057 0.000 0.759 181 L CB -0.410 41.727 42.059 0.130 0.000 0.903 181 L HN 0.298 nan 8.230 nan 0.000 0.435 182 E N -0.229 119.967 120.200 -0.006 0.000 2.285 182 E HA -0.051 4.299 4.350 0.001 0.000 0.194 182 E C 1.579 178.174 176.600 -0.007 0.000 0.997 182 E CA 0.920 57.315 56.400 -0.008 0.000 0.845 182 E CB 0.247 29.927 29.700 -0.035 0.000 0.782 182 E HN 0.520 nan 8.360 nan 0.000 0.491 183 G N 1.081 109.875 108.800 -0.010 0.000 2.154 183 G HA2 -0.173 3.787 3.960 0.001 0.000 0.186 183 G HA3 -0.173 3.787 3.960 0.001 0.000 0.186 183 G C 0.209 175.099 174.900 -0.018 0.000 1.000 183 G CA 0.045 45.141 45.100 -0.008 0.000 0.664 183 G HN 0.131 nan 8.290 nan 0.000 0.513 184 E N -0.490 119.692 120.200 -0.029 0.000 2.254 184 E HA 0.644 4.995 4.350 0.001 0.000 0.258 184 E C 1.642 178.220 176.600 -0.037 0.000 1.033 184 E CA -0.736 55.644 56.400 -0.034 0.000 0.893 184 E CB 1.134 30.809 29.700 -0.042 0.000 1.204 184 E HN 0.083 nan 8.360 nan 0.000 0.425 185 L N 0.355 121.557 121.223 -0.036 0.000 2.044 185 L HA 0.015 4.356 4.340 0.001 0.000 0.205 185 L C 1.388 178.235 176.870 -0.039 0.000 1.075 185 L CA 1.051 55.868 54.840 -0.039 0.000 0.747 185 L CB -0.434 41.605 42.059 -0.034 0.000 0.903 185 L HN 0.881 nan 8.230 nan 0.000 0.435 186 G N 0.126 108.907 108.800 -0.032 0.000 2.225 186 G HA2 -0.304 3.656 3.960 0.001 0.000 0.267 186 G HA3 -0.304 3.656 3.960 0.001 0.000 0.267 186 G C 0.692 175.607 174.900 0.026 0.000 1.024 186 G CA 0.724 45.814 45.100 -0.018 0.000 0.784 186 G HN 0.463 nan 8.290 nan 0.000 0.507 187 E N -0.283 119.928 120.200 0.018 0.000 2.058 187 E HA -0.157 4.194 4.350 0.001 0.000 0.194 187 E C 1.959 178.616 176.600 0.094 0.000 0.997 187 E CA 1.611 58.042 56.400 0.052 0.000 0.801 187 E CB -0.142 29.571 29.700 0.021 0.000 0.746 187 E HN 0.632 nan 8.360 nan 0.000 0.450 188 D N 0.721 121.154 120.400 0.055 0.000 2.104 188 D HA -0.160 4.480 4.640 0.001 0.000 0.194 188 D C 1.976 178.319 176.300 0.071 0.000 0.994 188 D CA 0.855 54.887 54.000 0.054 0.000 0.830 188 D CB -0.177 40.643 40.800 0.033 0.000 0.959 188 D HN 0.071 nan 8.370 nan 0.000 0.452 189 L N -0.504 120.760 121.223 0.068 0.000 2.042 189 L HA -0.216 4.124 4.340 0.001 0.000 0.210 189 L C 2.248 179.173 176.870 0.091 0.000 1.076 189 L CA 1.079 55.965 54.840 0.078 0.000 0.749 189 L CB -0.385 41.696 42.059 0.036 0.000 0.893 189 L HN 0.178 nan 8.230 nan 0.000 0.432 190 Y N 0.917 121.214 120.300 -0.005 0.000 2.224 190 Y HA -0.247 4.303 4.550 0.000 0.000 0.289 190 Y C 2.157 178.057 175.900 0.000 0.000 1.146 190 Y CA 2.001 60.095 58.100 -0.010 0.000 1.182 190 Y CB -0.311 38.133 38.460 -0.026 0.000 0.983 190 Y HN 0.269 nan 8.280 nan 0.000 0.524 191 N N -0.536 118.169 118.700 0.009 0.000 2.376 191 N HA -0.101 4.639 4.740 0.001 0.000 0.177 191 N C 1.596 177.043 175.510 -0.104 0.000 1.024 191 N CA 0.700 53.707 53.050 -0.072 0.000 0.893 191 N CB -0.135 38.369 38.487 0.029 0.000 0.980 191 N HN 0.254 nan 8.380 nan 0.000 0.439 192 L N 1.279 122.470 121.223 -0.053 0.000 2.046 192 L HA 0.003 4.344 4.340 0.001 0.000 0.208 192 L C 2.164 178.968 176.870 -0.108 0.000 1.077 192 L CA 1.577 56.385 54.840 -0.054 0.000 0.747 192 L CB -0.989 41.086 42.059 0.025 0.000 0.896 192 L HN 0.109 nan 8.230 nan 0.000 0.432 193 G N -1.090 107.639 108.800 -0.118 0.000 2.446 193 G HA2 -0.227 3.734 3.960 0.001 0.000 0.217 193 G HA3 -0.227 3.734 3.960 0.001 0.000 0.217 193 G C 1.556 176.360 174.900 -0.160 0.000 1.168 193 G CA 1.116 46.143 45.100 -0.122 0.000 0.771 193 G HN 0.328 nan 8.290 nan 0.000 0.551 194 V N 0.937 120.686 119.914 -0.275 0.000 2.332 194 V HA -0.219 3.902 4.120 0.001 0.000 0.248 194 V C 3.149 179.155 176.094 -0.147 0.000 1.055 194 V CA 2.429 64.596 62.300 -0.221 0.000 1.038 194 V CB -0.956 30.716 31.823 -0.251 0.000 0.651 194 V HN 0.405 nan 8.190 nan 0.000 0.450 195 T N 0.291 114.754 114.554 -0.150 0.000 2.643 195 T HA -0.124 4.227 4.350 0.001 0.000 0.264 195 T C 1.827 176.416 174.700 -0.186 0.000 1.045 195 T CA 1.935 63.949 62.100 -0.144 0.000 1.155 195 T CB -0.314 68.477 68.868 -0.129 0.000 0.863 195 T HN 0.335 nan 8.240 nan 0.000 0.420 196 I N 1.304 121.733 120.570 -0.236 0.000 2.113 196 I HA -0.231 3.939 4.170 0.001 0.000 0.242 196 I C 2.887 178.744 176.117 -0.433 0.000 1.064 196 I CA 1.586 62.676 61.300 -0.350 0.000 1.320 196 I CB -1.059 36.686 38.000 -0.425 0.000 1.028 196 I HN 0.353 nan 8.210 nan 0.000 0.406 197 G N 0.438 109.001 108.800 -0.395 0.000 2.491 197 G HA2 -0.295 3.666 3.960 0.001 0.000 0.218 197 G HA3 -0.295 3.666 3.960 0.001 0.000 0.218 197 G C 1.607 176.478 174.900 -0.049 0.000 1.180 197 G CA 1.710 46.685 45.100 -0.209 0.000 0.774 197 G HN 0.349 nan 8.290 nan 0.000 0.562 198 T N 1.268 115.776 114.554 -0.077 0.000 2.737 198 T HA -0.096 4.254 4.350 0.001 0.000 0.269 198 T C 2.364 177.007 174.700 -0.095 0.000 1.040 198 T CA 1.213 63.263 62.100 -0.084 0.000 1.142 198 T CB -0.161 68.638 68.868 -0.115 0.000 0.861 198 T HN 0.278 nan 8.240 nan 0.000 0.456 199 I N -0.378 120.122 120.570 -0.116 0.000 2.439 199 I HA -0.106 4.065 4.170 0.001 0.000 0.251 199 I C 2.202 178.307 176.117 -0.020 0.000 1.139 199 I CA 1.104 62.339 61.300 -0.109 0.000 1.438 199 I CB -0.317 37.597 38.000 -0.144 0.000 1.085 199 I HN 0.235 nan 8.210 nan 0.000 0.427 200 Y N 1.513 121.719 120.300 -0.156 0.000 2.181 200 Y HA -0.345 4.205 4.550 0.000 0.000 0.288 200 Y C 2.685 178.637 175.900 0.087 0.000 1.146 200 Y CA 1.802 59.863 58.100 -0.064 0.000 1.164 200 Y CB -0.013 38.322 38.460 -0.209 0.000 0.982 200 Y HN 0.094 nan 8.280 nan 0.000 0.515 201 Q N 0.184 120.031 119.800 0.078 0.000 2.230 201 Q HA -0.129 4.212 4.340 0.001 0.000 0.202 201 Q C 2.026 178.039 176.000 0.021 0.000 0.963 201 Q CA 1.711 57.532 55.803 0.030 0.000 0.866 201 Q CB -0.234 28.553 28.738 0.082 0.000 0.931 201 Q HN 0.619 nan 8.270 nan 0.000 0.452 202 M N -1.310 118.282 119.600 -0.013 0.000 2.200 202 M HA -0.036 4.445 4.480 0.001 0.000 0.265 202 M C 1.498 177.841 176.300 0.071 0.000 1.066 202 M CA 0.925 56.192 55.300 -0.055 0.000 1.127 202 M CB -0.209 32.135 32.600 -0.426 0.000 1.379 202 M HN 0.281 nan 8.290 nan 0.000 0.420 203 F N 1.601 121.497 119.950 -0.091 0.000 2.069 203 F HA -0.270 4.257 4.527 0.000 0.000 0.298 203 F C 1.692 177.454 175.800 -0.064 0.000 1.113 203 F CA 2.189 60.148 58.000 -0.069 0.000 1.214 203 F CB -0.630 38.295 39.000 -0.125 0.000 0.978 203 F HN 0.113 nan 8.300 nan 0.000 0.474 204 D N 0.289 120.533 120.400 -0.260 0.000 2.116 204 D HA -0.199 4.441 4.640 0.001 0.000 0.193 204 D C 1.807 178.007 176.300 -0.166 0.000 0.998 204 D CA 1.832 55.647 54.000 -0.307 0.000 0.836 204 D CB -0.355 40.315 40.800 -0.217 0.000 0.951 204 D HN 0.312 nan 8.370 nan 0.000 0.449 205 D N -0.598 119.787 120.400 -0.025 0.000 2.218 205 D HA -0.086 4.554 4.640 0.001 0.000 0.204 205 D C 1.989 178.320 176.300 0.051 0.000 0.976 205 D CA 0.502 54.544 54.000 0.070 0.000 0.853 205 D CB -0.055 40.859 40.800 0.190 0.000 0.939 205 D HN 0.358 nan 8.370 nan 0.000 0.481 206 I N -0.166 120.396 120.570 -0.013 0.000 2.400 206 I HA -0.144 4.026 4.170 0.001 0.000 0.248 206 I C 2.117 178.191 176.117 -0.072 0.000 1.109 206 I CA 0.387 61.671 61.300 -0.026 0.000 1.425 206 I CB -0.042 37.951 38.000 -0.010 0.000 1.094 206 I HN -0.063 nan 8.210 nan 0.000 0.425 207 M N 0.358 119.802 119.600 -0.260 0.000 2.067 207 M HA -0.246 4.235 4.480 0.001 0.000 0.260 207 M C 2.033 178.270 176.300 -0.104 0.000 1.069 207 M CA 1.868 57.013 55.300 -0.259 0.000 1.117 207 M CB -1.408 30.908 32.600 -0.474 0.000 1.334 207 M HN 0.173 nan 8.290 nan 0.000 0.407 208 D N -0.205 120.146 120.400 -0.082 0.000 2.133 208 D HA -0.224 4.417 4.640 0.001 0.000 0.195 208 D C 1.879 178.187 176.300 0.013 0.000 0.997 208 D CA 1.364 55.349 54.000 -0.025 0.000 0.840 208 D CB -0.166 40.634 40.800 -0.000 0.000 0.947 208 D HN 0.298 nan 8.370 nan 0.000 0.452 209 F N 0.412 120.315 119.950 -0.077 0.000 2.163 209 F HA 0.140 4.668 4.527 0.001 0.000 0.297 209 F C 1.805 177.565 175.800 -0.066 0.000 1.094 209 F CA 1.205 59.164 58.000 -0.067 0.000 1.290 209 F CB -0.028 38.930 39.000 -0.070 0.000 1.017 209 F HN -0.006 nan 8.300 nan 0.000 0.483 210 A N -0.513 122.418 122.820 0.185 0.000 2.503 210 A HA 0.460 4.781 4.320 0.001 0.000 0.263 210 A C 1.336 178.913 177.584 -0.011 0.000 1.360 210 A CA 0.573 52.665 52.037 0.091 0.000 0.969 210 A CB -1.326 17.731 19.000 0.096 0.000 1.000 210 A HN 0.498 nan 8.150 nan 0.000 0.530 211 G N -0.525 108.241 108.800 -0.057 0.000 3.738 211 G HA2 0.319 4.280 3.960 0.001 0.000 0.241 211 G HA3 0.319 4.280 3.960 0.001 0.000 0.241 211 G C 0.453 175.303 174.900 -0.083 0.000 1.068 211 G CA 0.121 45.184 45.100 -0.061 0.000 0.899 211 G HN 0.529 nan 8.290 nan 0.000 0.519 212 M N -0.168 119.350 119.600 -0.137 0.000 2.233 212 M HA 0.614 5.094 4.480 0.001 0.000 0.350 212 M C 0.293 176.516 176.300 -0.128 0.000 1.176 212 M CA 0.240 55.453 55.300 -0.146 0.000 1.150 212 M CB 1.470 33.935 32.600 -0.224 0.000 1.530 212 M HN -0.040 nan 8.290 nan 0.000 0.459 213 E N 1.708 121.853 120.200 -0.092 0.000 2.332 213 E HA 0.222 4.572 4.350 0.001 0.000 0.202 213 E C -0.077 176.484 176.600 -0.066 0.000 0.877 213 E CA 0.276 56.633 56.400 -0.071 0.000 0.979 213 E CB 0.779 30.451 29.700 -0.048 0.000 0.969 213 E HN 0.665 nan 8.360 nan 0.000 0.495 214 K N 0.432 120.793 120.400 -0.064 0.000 2.331 214 K HA 0.425 4.745 4.320 0.001 0.000 0.238 214 K C -0.551 176.009 176.600 -0.067 0.000 1.058 214 K CA -0.958 55.298 56.287 -0.051 0.000 0.871 214 K CB 1.895 34.377 32.500 -0.030 0.000 1.292 214 K HN -0.146 nan 8.250 nan 0.000 0.470 215 I N 1.593 122.135 120.570 -0.047 0.000 2.472 215 I HA 0.126 4.296 4.170 0.001 0.000 0.290 215 I C 0.877 176.978 176.117 -0.028 0.000 1.016 215 I CA 0.164 61.430 61.300 -0.058 0.000 1.348 215 I CB 1.054 39.044 38.000 -0.017 0.000 1.417 215 I HN 0.699 nan 8.210 nan 0.000 0.521 216 G N 4.914 113.698 108.800 -0.028 0.000 2.491 216 G HA2 0.037 3.998 3.960 0.001 0.000 0.238 216 G HA3 0.037 3.998 3.960 0.001 0.000 0.238 216 G C 0.874 175.808 174.900 0.057 0.000 1.277 216 G CA -0.347 44.766 45.100 0.023 0.000 0.851 216 G HN 0.733 nan 8.290 nan 0.000 0.573 217 K N 0.435 120.870 120.400 0.059 0.000 2.160 217 K HA -0.147 4.173 4.320 0.001 0.000 0.206 217 K C 1.868 178.526 176.600 0.096 0.000 1.047 217 K CA 1.634 57.959 56.287 0.065 0.000 0.930 217 K CB 0.092 32.626 32.500 0.056 0.000 0.720 217 K HN 0.721 nan 8.250 nan 0.000 0.450 218 D N -0.667 119.819 120.400 0.143 0.000 2.363 218 D HA -0.042 4.598 4.640 0.001 0.000 0.220 218 D C 1.106 177.572 176.300 0.278 0.000 0.994 218 D CA 1.039 55.167 54.000 0.214 0.000 0.890 218 D CB 0.149 41.104 40.800 0.259 0.000 0.906 218 D HN 0.303 nan 8.370 nan 0.000 0.530 219 G N -0.565 108.356 108.800 0.202 0.000 2.144 219 G HA2 -0.200 3.760 3.960 0.001 0.000 0.218 219 G HA3 -0.200 3.760 3.960 0.001 0.000 0.218 219 G C -0.152 174.770 174.900 0.036 0.000 0.988 219 G CA 0.031 45.197 45.100 0.110 0.000 0.659 219 G HN 0.310 nan 8.290 nan 0.000 0.522 220 F N -1.320 118.642 119.950 0.021 0.000 2.712 220 F HA 0.660 5.187 4.527 0.001 0.000 0.367 220 F C 1.772 177.293 175.800 -0.464 0.000 1.132 220 F CA -0.884 57.004 58.000 -0.187 0.000 1.066 220 F CB 0.456 39.418 39.000 -0.064 0.000 1.416 220 F HN -0.130 nan 8.300 nan 0.000 0.515 221 L N 0.262 121.188 121.223 -0.494 0.000 2.349 221 L HA -0.140 4.200 4.340 0.001 0.000 0.220 221 L C -0.102 176.636 176.870 -0.219 0.000 1.130 221 L CA 1.419 55.982 54.840 -0.463 0.000 0.791 221 L CB -0.573 41.227 42.059 -0.431 0.000 0.918 221 L HN 0.755 nan 8.230 nan 0.000 0.444 222 D N 0.111 120.461 120.400 -0.084 0.000 2.897 222 D HA -0.171 4.470 4.640 0.001 0.000 0.250 222 D C -0.832 175.435 176.300 -0.054 0.000 1.086 222 D CA 0.360 54.331 54.000 -0.047 0.000 0.799 222 D CB -1.029 39.732 40.800 -0.066 0.000 1.043 222 D HN 0.109 nan 8.370 nan 0.000 0.427 223 L N 1.913 123.129 121.223 -0.012 0.000 2.325 223 L HA 0.357 4.697 4.340 0.001 0.000 0.281 223 L C 1.765 178.655 176.870 0.033 0.000 1.004 223 L CA -1.011 53.836 54.840 0.012 0.000 0.823 223 L CB 1.657 43.748 42.059 0.053 0.000 1.236 223 L HN 0.061 nan 8.230 nan 0.000 0.415 224 K N 2.646 123.064 120.400 0.029 0.000 2.163 224 K HA -0.226 4.095 4.320 0.001 0.000 0.210 224 K C 0.506 177.134 176.600 0.046 0.000 1.048 224 K CA 2.171 58.479 56.287 0.036 0.000 0.928 224 K CB 0.051 32.574 32.500 0.037 0.000 0.716 224 K HN 0.675 nan 8.250 nan 0.000 0.459 225 N N -0.458 118.277 118.700 0.059 0.000 2.416 225 N HA 0.164 4.904 4.740 0.001 0.000 0.267 225 N C -0.070 175.480 175.510 0.068 0.000 1.294 225 N CA -0.122 52.966 53.050 0.064 0.000 0.891 225 N CB 1.421 39.958 38.487 0.084 0.000 1.238 225 N HN 0.381 nan 8.380 nan 0.000 0.508 226 G N 0.483 109.320 108.800 0.061 0.000 2.602 226 G HA2 -0.388 3.572 3.960 0.001 0.000 0.306 226 G HA3 -0.388 3.572 3.960 0.001 0.000 0.306 226 G C 1.059 176.021 174.900 0.104 0.000 1.301 226 G CA 0.369 45.513 45.100 0.073 0.000 0.974 226 G HN 0.064 nan 8.290 nan 0.000 0.547 227 V N 1.504 121.489 119.914 0.119 0.000 2.453 227 V HA 0.026 4.146 4.120 0.001 0.000 0.252 227 V C 2.698 178.829 176.094 0.063 0.000 1.068 227 V CA 2.627 64.979 62.300 0.086 0.000 1.070 227 V CB -1.136 30.752 31.823 0.108 0.000 0.664 227 V HN 1.763 nan 8.190 nan 0.000 0.461 228 A N 0.587 123.479 122.820 0.120 0.000 2.993 228 A HA 0.361 4.682 4.320 0.001 0.000 0.281 228 A C 0.577 178.321 177.584 0.268 0.000 1.847 228 A CA 0.762 52.939 52.037 0.234 0.000 1.470 228 A CB -0.477 18.648 19.000 0.209 0.000 1.028 228 A HN 0.356 nan 8.150 nan 0.000 0.604 229 S N 1.075 116.834 115.700 0.098 0.000 2.647 229 S HA 0.459 4.929 4.470 0.001 0.000 0.300 229 S C 0.497 174.960 174.600 -0.229 0.000 1.129 229 S CA -0.621 57.602 58.200 0.038 0.000 1.029 229 S CB 0.270 63.505 63.200 0.059 0.000 1.007 229 S HN 0.596 nan 8.310 nan 0.000 0.484 230 F N 8.107 127.780 119.950 -0.461 0.000 2.032 230 F HA -0.016 4.512 4.527 0.000 0.000 0.297 230 F C -0.763 174.788 175.800 -0.415 0.000 1.125 230 F CA 2.060 59.696 58.000 -0.606 0.000 1.202 230 F CB -1.150 37.709 39.000 -0.236 0.000 0.958 230 F HN 0.508 nan 8.300 nan 0.000 0.491 231 P HA -0.180 nan 4.420 nan 0.000 0.218 231 P C 2.225 179.185 177.300 -0.566 0.000 1.149 231 P CA 1.456 64.118 63.100 -0.730 0.000 0.817 231 P CB -0.213 30.991 31.700 -0.826 0.000 0.785 232 L N -0.295 120.689 121.223 -0.398 0.000 2.072 232 L HA -0.085 4.255 4.340 0.001 0.000 0.205 232 L C 2.591 179.310 176.870 -0.251 0.000 1.079 232 L CA 1.439 56.129 54.840 -0.250 0.000 0.752 232 L CB -0.879 41.106 42.059 -0.123 0.000 0.906 232 L HN -0.233 nan 8.230 nan 0.000 0.436 233 V N -1.566 118.171 119.914 -0.294 0.000 2.453 233 V HA -0.223 3.897 4.120 0.001 0.000 0.247 233 V C 2.408 178.390 176.094 -0.186 0.000 1.048 233 V CA 1.966 64.124 62.300 -0.236 0.000 1.049 233 V CB -0.721 30.924 31.823 -0.296 0.000 0.672 233 V HN 0.459 nan 8.190 nan 0.000 0.457 234 T N 0.527 114.916 114.554 -0.275 0.000 2.708 234 T HA -0.160 4.190 4.350 0.001 0.000 0.266 234 T C 2.117 176.760 174.700 -0.094 0.000 1.037 234 T CA 1.708 63.677 62.100 -0.218 0.000 1.146 234 T CB -0.397 68.214 68.868 -0.428 0.000 0.865 234 T HN 0.562 nan 8.240 nan 0.000 0.435 235 A N 1.306 124.052 122.820 -0.124 0.000 1.892 235 A HA -0.135 4.185 4.320 0.001 0.000 0.218 235 A C 2.336 180.016 177.584 0.160 0.000 1.188 235 A CA 1.826 53.867 52.037 0.008 0.000 0.631 235 A CB -0.684 18.286 19.000 -0.050 0.000 0.822 235 A HN 0.484 nan 8.150 nan 0.000 0.447 236 M N -1.415 118.225 119.600 0.066 0.000 2.156 236 M HA -0.107 4.373 4.480 0.001 0.000 0.264 236 M C 2.198 178.558 176.300 0.099 0.000 1.067 236 M CA 1.329 56.684 55.300 0.092 0.000 1.131 236 M CB -0.356 32.245 32.600 0.002 0.000 1.368 236 M HN 0.457 nan 8.290 nan 0.000 0.416 237 E N 0.519 120.752 120.200 0.056 0.000 2.047 237 E HA -0.213 4.137 4.350 0.001 0.000 0.191 237 E C 1.973 178.590 176.600 0.028 0.000 0.987 237 E CA 1.188 57.611 56.400 0.037 0.000 0.799 237 E CB -0.067 29.645 29.700 0.020 0.000 0.752 237 E HN 0.391 nan 8.360 nan 0.000 0.449 238 K N -0.462 119.970 120.400 0.053 0.000 2.148 238 K HA -0.085 4.235 4.320 0.001 0.000 0.204 238 K C -0.230 176.179 176.600 -0.319 0.000 1.050 238 K CA 0.767 57.004 56.287 -0.084 0.000 0.942 238 K CB 0.176 32.711 32.500 0.058 0.000 0.724 238 K HN -0.098 nan 8.250 nan 0.000 0.446 239 F N 0.517 120.520 119.950 0.088 0.000 2.610 239 F HA 0.270 4.797 4.527 0.001 0.000 0.355 239 F C -1.769 174.082 175.800 0.084 0.000 1.140 239 F CA -2.471 55.615 58.000 0.143 0.000 1.037 239 F CB 1.932 41.148 39.000 0.360 0.000 1.287 239 F HN -0.097 nan 8.300 nan 0.000 0.457 240 P HA -0.234 nan 4.420 nan 0.000 0.219 240 P C 1.361 178.695 177.300 0.057 0.000 1.146 240 P CA 1.476 64.629 63.100 0.089 0.000 0.808 240 P CB 0.457 32.185 31.700 0.047 0.000 0.779 241 E N 1.393 121.612 120.200 0.032 0.000 2.118 241 E HA -0.182 4.168 4.350 0.001 0.000 0.195 241 E C 2.044 178.508 176.600 -0.226 0.000 0.992 241 E CA 1.835 58.152 56.400 -0.139 0.000 0.804 241 E CB -1.172 28.372 29.700 -0.261 0.000 0.741 241 E HN 0.171 nan 8.360 nan 0.000 0.458 242 A N 0.535 123.273 122.820 -0.137 0.000 1.969 242 A HA -0.080 4.241 4.320 0.001 0.000 0.218 242 A C 2.289 179.944 177.584 0.117 0.000 1.169 242 A CA 1.454 53.484 52.037 -0.011 0.000 0.635 242 A CB -0.537 18.632 19.000 0.281 0.000 0.810 242 A HN 0.280 nan 8.150 nan 0.000 0.445 243 R N -0.870 119.701 120.500 0.119 0.000 2.193 243 R HA -0.090 4.250 4.340 0.001 0.000 0.213 243 R C 2.180 178.578 176.300 0.164 0.000 1.055 243 R CA 1.425 57.619 56.100 0.158 0.000 0.995 243 R CB -0.139 30.230 30.300 0.116 0.000 0.893 243 R HN 0.551 nan 8.270 nan 0.000 0.459 244 Q N 0.323 120.166 119.800 0.072 0.000 2.096 244 Q HA -0.023 4.317 4.340 0.001 0.000 0.197 244 Q C 1.853 177.857 176.000 0.006 0.000 0.964 244 Q CA 1.734 57.554 55.803 0.028 0.000 0.838 244 Q CB 0.012 28.736 28.738 -0.024 0.000 0.906 244 Q HN 0.334 nan 8.270 nan 0.000 0.444 245 M N -0.731 118.862 119.600 -0.012 0.000 2.213 245 M HA -0.082 4.398 4.480 0.001 0.000 0.263 245 M C 1.656 177.955 176.300 -0.002 0.000 1.062 245 M CA 1.211 56.485 55.300 -0.043 0.000 1.105 245 M CB -0.300 32.273 32.600 -0.045 0.000 1.385 245 M HN 0.244 nan 8.290 nan 0.000 0.417 246 F N 1.676 121.646 119.950 0.035 0.000 2.186 246 F HA -0.129 4.399 4.527 0.001 0.000 0.299 246 F C 2.147 177.988 175.800 0.068 0.000 1.090 246 F CA 1.503 59.602 58.000 0.164 0.000 1.307 246 F CB -0.067 39.089 39.000 0.261 0.000 1.019 246 F HN 0.124 nan 8.300 nan 0.000 0.489 247 E N -0.479 119.726 120.200 0.009 0.000 2.216 247 E HA -0.124 4.226 4.350 0.001 0.000 0.192 247 E C 1.187 177.653 176.600 -0.224 0.000 0.988 247 E CA 0.695 57.047 56.400 -0.079 0.000 0.834 247 E CB -0.337 29.395 29.700 0.052 0.000 0.772 247 E HN 0.483 nan 8.360 nan 0.000 0.479 248 N N 1.005 119.550 118.700 -0.257 0.000 2.398 248 N HA 0.005 4.746 4.740 0.001 0.000 0.188 248 N C -0.222 174.968 175.510 -0.533 0.000 1.122 248 N CA 0.155 53.020 53.050 -0.308 0.000 0.866 248 N CB 0.358 38.706 38.487 -0.232 0.000 0.970 248 N HN -0.068 nan 8.380 nan 0.000 0.462 249 R N 0.794 120.795 120.500 -0.832 0.000 3.525 249 R HA -0.167 4.173 4.340 0.001 0.000 0.276 249 R C -0.799 174.583 176.300 -1.530 0.000 1.116 249 R CA 0.144 55.294 56.100 -1.583 0.000 0.745 249 R CB -2.493 27.118 30.300 -1.148 0.000 1.185 249 R HN 0.231 nan 8.270 nan 0.000 0.454 250 D N -0.640 119.202 120.400 -0.929 0.000 2.522 250 D HA 0.116 4.757 4.640 0.001 0.000 0.218 250 D C 0.791 176.926 176.300 -0.276 0.000 1.149 250 D CA -0.303 53.386 54.000 -0.520 0.000 0.981 250 D CB -0.160 40.479 40.800 -0.268 0.000 1.041 250 D HN 0.371 nan 8.370 nan 0.000 0.518 251 W N 1.721 122.977 121.300 -0.072 0.000 2.378 251 W HA -0.135 4.525 4.660 0.000 0.000 0.313 251 W C 2.508 179.027 176.519 -0.001 0.000 1.197 251 W CA -0.003 57.326 57.345 -0.027 0.000 1.304 251 W CB -0.315 29.109 29.460 -0.060 0.000 1.148 251 W HN 0.235 nan 8.180 nan 0.000 0.494 252 S N 0.591 116.404 115.700 0.188 0.000 2.387 252 S HA -0.178 4.293 4.470 0.001 0.000 0.230 252 S C 1.967 176.627 174.600 0.101 0.000 1.035 252 S CA 1.564 59.831 58.200 0.112 0.000 1.014 252 S CB -1.016 62.214 63.200 0.050 0.000 0.836 252 S HN 0.465 nan 8.310 nan 0.000 0.466 253 G N 1.308 110.152 108.800 0.073 0.000 2.404 253 G HA2 -0.105 3.856 3.960 0.001 0.000 0.214 253 G HA3 -0.105 3.856 3.960 0.001 0.000 0.214 253 G C 1.359 176.344 174.900 0.142 0.000 1.189 253 G CA 0.705 45.846 45.100 0.068 0.000 0.789 253 G HN 0.409 nan 8.290 nan 0.000 0.533 254 L N 0.535 121.869 121.223 0.185 0.000 2.012 254 L HA -0.039 4.301 4.340 0.001 0.000 0.210 254 L C 2.741 179.785 176.870 0.290 0.000 1.073 254 L CA 1.706 56.713 54.840 0.278 0.000 0.748 254 L CB -0.397 41.905 42.059 0.405 0.000 0.891 254 L HN 0.088 nan 8.230 nan 0.000 0.431 255 M N -1.226 118.531 119.600 0.262 0.000 2.108 255 M HA -0.203 4.278 4.480 0.001 0.000 0.261 255 M C 2.592 178.987 176.300 0.158 0.000 1.066 255 M CA 1.986 57.413 55.300 0.212 0.000 1.107 255 M CB -1.734 30.954 32.600 0.147 0.000 1.356 255 M HN 0.492 nan 8.290 nan 0.000 0.406 256 S N -0.227 115.558 115.700 0.142 0.000 2.387 256 S HA -0.112 4.359 4.470 0.001 0.000 0.226 256 S C 1.814 176.477 174.600 0.104 0.000 1.026 256 S CA 0.664 58.925 58.200 0.102 0.000 0.972 256 S CB -0.334 62.921 63.200 0.090 0.000 0.814 256 S HN 0.393 nan 8.310 nan 0.000 0.477 257 F N 1.963 121.906 119.950 -0.012 0.000 2.171 257 F HA 0.064 4.591 4.527 0.000 0.000 0.300 257 F C 2.051 177.776 175.800 -0.126 0.000 1.090 257 F CA 1.532 59.489 58.000 -0.070 0.000 1.293 257 F CB -0.353 38.610 39.000 -0.061 0.000 1.013 257 F HN 0.218 nan 8.300 nan 0.000 0.486 258 M N -0.867 118.699 119.600 -0.056 0.000 2.296 258 M HA -0.131 4.350 4.480 0.001 0.000 0.265 258 M C 2.080 178.268 176.300 -0.186 0.000 1.064 258 M CA 0.989 56.186 55.300 -0.171 0.000 1.109 258 M CB -0.305 32.289 32.600 -0.010 0.000 1.396 258 M HN -0.068 nan 8.290 nan 0.000 0.430 259 R N 0.446 120.885 120.500 -0.100 0.000 2.200 259 R HA -0.021 4.319 4.340 0.001 0.000 0.208 259 R C 1.591 177.805 176.300 -0.144 0.000 1.033 259 R CA 1.045 57.095 56.100 -0.084 0.000 1.000 259 R CB -0.186 30.100 30.300 -0.023 0.000 0.906 259 R HN 0.476 nan 8.270 nan 0.000 0.462 260 E N 0.184 120.255 120.200 -0.214 0.000 2.028 260 E HA -0.136 4.214 4.350 0.001 0.000 0.190 260 E C 0.678 177.073 176.600 -0.342 0.000 0.984 260 E CA 1.113 57.358 56.400 -0.259 0.000 0.800 260 E CB 0.194 29.710 29.700 -0.306 0.000 0.758 260 E HN -0.105 nan 8.360 nan 0.000 0.448 261 K N -0.451 119.615 120.400 -0.557 0.000 2.476 261 K HA 0.139 4.459 4.320 0.001 0.000 0.196 261 K C 0.442 176.851 176.600 -0.320 0.000 1.025 261 K CA 0.629 56.592 56.287 -0.540 0.000 1.138 261 K CB 0.316 32.191 32.500 -1.042 0.000 0.860 261 K HN 0.328 nan 8.250 nan 0.000 0.515 262 G N 1.371 110.025 108.800 -0.243 0.000 2.269 262 G HA2 -0.308 3.652 3.960 0.001 0.000 0.277 262 G HA3 -0.308 3.652 3.960 0.001 0.000 0.277 262 G C 0.919 175.711 174.900 -0.180 0.000 1.008 262 G CA 0.527 45.527 45.100 -0.166 0.000 0.774 262 G HN 0.246 nan 8.290 nan 0.000 0.511 263 I N -0.340 120.083 120.570 -0.245 0.000 2.068 263 I HA -0.241 3.929 4.170 0.001 0.000 0.238 263 I C 2.797 178.750 176.117 -0.273 0.000 1.046 263 I CA 2.137 63.280 61.300 -0.262 0.000 1.306 263 I CB -1.319 36.494 38.000 -0.312 0.000 1.023 263 I HN 0.371 nan 8.210 nan 0.000 0.399 264 L N 1.001 122.055 121.223 -0.282 0.000 2.051 264 L HA -0.244 4.096 4.340 0.001 0.000 0.214 264 L C 2.495 179.267 176.870 -0.162 0.000 1.076 264 L CA 1.964 56.646 54.840 -0.264 0.000 0.758 264 L CB -0.738 41.209 42.059 -0.188 0.000 0.890 264 L HN 0.224 nan 8.230 nan 0.000 0.433 265 K N -0.742 119.587 120.400 -0.118 0.000 2.057 265 K HA -0.162 4.159 4.320 0.001 0.000 0.206 265 K C 1.966 178.527 176.600 -0.064 0.000 1.050 265 K CA 1.624 57.869 56.287 -0.069 0.000 0.935 265 K CB -0.217 32.249 32.500 -0.057 0.000 0.715 265 K HN 0.478 nan 8.250 nan 0.000 0.439 266 E N 0.341 120.484 120.200 -0.096 0.000 2.110 266 E HA -0.185 4.165 4.350 0.001 0.000 0.193 266 E C 2.091 178.649 176.600 -0.070 0.000 0.988 266 E CA 1.153 57.507 56.400 -0.077 0.000 0.804 266 E CB -0.114 29.530 29.700 -0.094 0.000 0.745 266 E HN 0.342 nan 8.360 nan 0.000 0.458 267 C N 0.529 119.734 119.300 -0.158 0.000 2.450 267 C HA -0.040 4.420 4.460 0.001 0.000 0.279 267 C C 2.467 177.530 174.990 0.123 0.000 1.335 267 C CA 0.233 59.170 59.018 -0.134 0.000 1.749 267 C CB -0.622 26.788 27.740 -0.551 0.000 1.963 267 C HN 0.469 nan 8.230 nan 0.000 0.501 268 E N 0.642 120.868 120.200 0.044 0.000 2.208 268 E HA -0.139 4.211 4.350 0.001 0.000 0.193 268 E C 2.054 178.705 176.600 0.086 0.000 0.988 268 E CA 0.812 57.264 56.400 0.086 0.000 0.828 268 E CB 0.131 29.859 29.700 0.048 0.000 0.763 268 E HN 0.530 nan 8.360 nan 0.000 0.478 269 E N -0.412 119.823 120.200 0.059 0.000 2.060 269 E HA -0.059 4.291 4.350 0.001 0.000 0.189 269 E C 2.148 178.789 176.600 0.068 0.000 0.974 269 E CA 1.088 57.519 56.400 0.050 0.000 0.808 269 E CB -0.393 29.323 29.700 0.027 0.000 0.768 269 E HN 0.177 nan 8.360 nan 0.000 0.453 270 T N 2.392 117.005 114.554 0.099 0.000 2.803 270 T HA -0.152 4.199 4.350 0.001 0.000 0.269 270 T C 1.960 176.724 174.700 0.106 0.000 1.052 270 T CA 0.969 63.142 62.100 0.120 0.000 1.136 270 T CB -0.242 68.751 68.868 0.208 0.000 0.864 270 T HN 0.030 nan 8.240 nan 0.000 0.467 271 L N 0.674 121.982 121.223 0.142 0.000 2.093 271 L HA 0.017 4.357 4.340 0.001 0.000 0.208 271 L C 2.179 179.069 176.870 0.034 0.000 1.085 271 L CA 1.680 56.570 54.840 0.082 0.000 0.755 271 L CB -0.283 41.867 42.059 0.153 0.000 0.904 271 L HN -0.096 nan 8.230 nan 0.000 0.435 272 K N -0.668 119.760 120.400 0.047 0.000 2.148 272 K HA -0.005 4.315 4.320 0.001 0.000 0.204 272 K C 2.092 178.691 176.600 -0.003 0.000 1.050 272 K CA 1.265 57.564 56.287 0.021 0.000 0.942 272 K CB -0.485 32.035 32.500 0.034 0.000 0.724 272 K HN 0.281 nan 8.250 nan 0.000 0.446 273 V N 1.752 121.668 119.914 0.004 0.000 2.270 273 V HA -0.217 3.904 4.120 0.001 0.000 0.245 273 V C 2.432 178.505 176.094 -0.035 0.000 1.043 273 V CA 1.415 63.709 62.300 -0.009 0.000 1.014 273 V CB -0.418 31.407 31.823 0.004 0.000 0.645 273 V HN 0.180 nan 8.190 nan 0.000 0.447 274 L N -0.431 120.769 121.223 -0.038 0.000 2.079 274 L HA -0.183 4.157 4.340 0.001 0.000 0.210 274 L C 2.434 179.237 176.870 -0.112 0.000 1.081 274 L CA 1.150 55.947 54.840 -0.071 0.000 0.752 274 L CB -0.710 41.304 42.059 -0.075 0.000 0.896 274 L HN 0.205 nan 8.230 nan 0.000 0.433 275 V N -0.319 119.526 119.914 -0.114 0.000 2.307 275 V HA -0.264 3.857 4.120 0.001 0.000 0.245 275 V C 2.553 178.528 176.094 -0.198 0.000 1.045 275 V CA 1.659 63.853 62.300 -0.177 0.000 1.024 275 V CB -0.514 31.224 31.823 -0.141 0.000 0.651 275 V HN 0.406 nan 8.190 nan 0.000 0.449 276 K N 0.277 120.606 120.400 -0.119 0.000 2.002 276 K HA -0.214 4.107 4.320 0.001 0.000 0.209 276 K C 2.132 178.666 176.600 -0.110 0.000 1.048 276 K CA 1.579 57.807 56.287 -0.098 0.000 0.930 276 K CB -0.769 31.704 32.500 -0.045 0.000 0.714 276 K HN 0.454 nan 8.250 nan 0.000 0.438 277 N N 1.488 120.134 118.700 -0.090 0.000 2.192 277 N HA -0.159 4.581 4.740 0.001 0.000 0.188 277 N C 1.690 177.132 175.510 -0.114 0.000 1.013 277 N CA 1.160 54.161 53.050 -0.082 0.000 0.863 277 N CB 0.092 38.541 38.487 -0.063 0.000 0.990 277 N HN -0.053 nan 8.380 nan 0.000 0.430 278 V N 1.322 121.137 119.914 -0.165 0.000 2.548 278 V HA -0.145 3.975 4.120 0.001 0.000 0.249 278 V C 2.323 178.262 176.094 -0.259 0.000 1.055 278 V CA 0.844 63.014 62.300 -0.216 0.000 1.065 278 V CB -0.255 31.401 31.823 -0.279 0.000 0.681 278 V HN 0.292 nan 8.190 nan 0.000 0.462 279 I N -0.427 119.981 120.570 -0.269 0.000 2.500 279 I HA -0.092 4.079 4.170 0.001 0.000 0.252 279 I C 2.352 178.388 176.117 -0.135 0.000 1.142 279 I CA 1.220 62.367 61.300 -0.255 0.000 1.451 279 I CB -0.889 36.964 38.000 -0.246 0.000 1.093 279 I HN 0.219 nan 8.210 nan 0.000 0.430 280 I N 1.167 121.678 120.570 -0.099 0.000 2.286 280 I HA -0.216 3.954 4.170 0.001 0.000 0.248 280 I C 1.760 177.855 176.117 -0.037 0.000 1.115 280 I CA 1.480 62.749 61.300 -0.051 0.000 1.392 280 I CB -0.866 37.109 38.000 -0.041 0.000 1.065 280 I HN 0.343 nan 8.210 nan 0.000 0.418 281 E N 0.171 120.340 120.200 -0.052 0.000 2.498 281 E HA 0.122 4.473 4.350 0.001 0.000 0.203 281 E C -0.075 176.529 176.600 0.006 0.000 1.013 281 E CA -0.013 56.377 56.400 -0.017 0.000 0.927 281 E CB 0.390 30.079 29.700 -0.018 0.000 1.012 281 E HN 0.365 nan 8.360 nan 0.000 0.482 282 N N 0.617 119.283 118.700 -0.056 0.000 2.716 282 N HA 0.026 4.766 4.740 0.001 0.000 0.245 282 N C -0.035 175.345 175.510 -0.217 0.000 1.495 282 N CA 0.020 53.016 53.050 -0.090 0.000 0.759 282 N CB 1.478 39.792 38.487 -0.288 0.000 1.261 282 N HN -0.126 nan 8.380 nan 0.000 0.515 283 S N 0.798 116.507 115.700 0.015 0.000 2.387 283 S HA -0.117 4.353 4.470 0.001 0.000 0.230 283 S C 1.682 176.307 174.600 0.041 0.000 1.035 283 S CA 1.220 59.439 58.200 0.032 0.000 1.014 283 S CB -0.109 63.152 63.200 0.102 0.000 0.836 283 S HN 0.734 nan 8.310 nan 0.000 0.466 284 W N 0.811 122.113 121.300 0.004 0.000 2.538 284 W HA 0.076 4.736 4.660 0.000 0.000 0.254 284 W C 0.725 177.257 176.519 0.022 0.000 1.249 284 W CA 0.175 57.530 57.345 0.015 0.000 1.253 284 W CB -1.031 28.434 29.460 0.009 0.000 1.130 284 W HN 0.293 nan 8.180 nan 0.000 0.618 285 L N 1.021 121.899 121.223 -0.576 0.000 2.700 285 L HA 0.249 4.590 4.340 0.001 0.000 0.234 285 L C 2.358 179.102 176.870 -0.210 0.000 1.156 285 L CA -0.083 54.425 54.840 -0.553 0.000 0.946 285 L CB -0.435 41.072 42.059 -0.920 0.000 1.216 285 L HN -0.145 nan 8.230 nan 0.000 0.493 286 R N 0.469 120.972 120.500 0.004 0.000 2.346 286 R HA -0.072 4.269 4.340 0.001 0.000 0.199 286 R C 0.224 176.798 176.300 0.457 0.000 1.015 286 R CA 0.223 56.524 56.100 0.336 0.000 1.058 286 R CB 0.054 30.471 30.300 0.194 0.000 0.921 286 R HN 0.152 nan 8.270 nan 0.000 0.475 287 D N 0.959 121.543 120.400 0.306 0.000 2.564 287 D HA 0.061 4.702 4.640 0.001 0.000 0.226 287 D C -0.947 175.505 176.300 0.254 0.000 1.149 287 D CA -0.140 53.969 54.000 0.180 0.000 0.994 287 D CB -0.228 40.639 40.800 0.112 0.000 1.029 287 D HN 0.070 nan 8.370 nan 0.000 0.517 288 F N 0.000 119.905 119.950 -0.075 0.000 2.286 288 F HA 0.000 4.527 4.527 0.001 0.000 0.279 288 F CA 0.000 57.948 58.000 -0.086 0.000 1.383 288 F CB 0.000 38.925 39.000 -0.125 0.000 1.145 288 F HN 0.000 nan 8.300 nan 0.000 0.574