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 1vg7_1_A DATA FIRST_RESID 9 DATA SEQUENCE NSYELEKVKE RIEQILSQFF PEQIMKDLPL YGKMLRVRLS ILSFKNRGVE DATA SEQUENCE IGEAAISSLA ALELVHLASL LHDDVIDGAR FRRGKETINF MYGDKAAVAA DATA SEQUENCE GDLVLVSAFH TVEEAGNNKA RRAALNVIGK MSEAELIEQL SRYKPITKEE DATA SEQUENCE YLRIVEGKSG ALFGLALQLP ALLEGELGED LYNLGVTIGT IYQMFDDIMD DATA SEQUENCE FAGMEKIGKD GFLDLKNGVA SFPLVTAMEK FPEARQMFEN RDWSGLMSFM DATA SEQUENCE REKGILKECE ETLKVLVKNV IIENSWLRD 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 0.000 175.509 175.510 -0.002 0.000 1.280 9 N CA 0.000 53.050 53.050 0.001 0.000 0.885 9 N CB 0.000 38.498 38.487 0.018 0.000 1.341 10 S N 1.486 117.191 115.700 0.008 0.000 2.121 10 S HA -0.463 4.007 4.470 -0.001 0.000 0.536 10 S C 1.523 176.143 174.600 0.034 0.000 0.916 10 S CA 2.014 60.228 58.200 0.022 0.000 3.378 10 S CB -1.195 62.034 63.200 0.048 0.000 2.349 10 S HN 0.673 nan 8.310 nan 0.000 0.584 11 Y N 3.698 123.974 120.300 -0.040 0.000 1.844 11 Y HA -0.333 4.217 4.550 -0.001 0.000 0.223 11 Y C 2.377 178.239 175.900 -0.063 0.000 1.102 11 Y CA 2.779 60.850 58.100 -0.048 0.000 1.022 11 Y CB -1.556 36.877 38.460 -0.045 0.000 0.874 11 Y HN 0.654 nan 8.280 nan 0.000 0.522 12 E N 0.330 120.051 120.200 -0.800 0.000 2.086 12 E HA -0.259 4.091 4.350 -0.001 0.000 0.205 12 E C 2.123 178.473 176.600 -0.417 0.000 1.027 12 E CA 1.916 57.816 56.400 -0.834 0.000 0.830 12 E CB -0.894 28.478 29.700 -0.547 0.000 0.751 12 E HN 0.529 nan 8.360 nan 0.000 0.456 13 L N 0.772 121.846 121.223 -0.248 0.000 1.970 13 L HA -0.206 4.134 4.340 -0.001 0.000 0.212 13 L C 2.289 179.050 176.870 -0.182 0.000 1.071 13 L CA 2.036 56.769 54.840 -0.179 0.000 0.751 13 L CB -0.501 41.485 42.059 -0.122 0.000 0.889 13 L HN 0.051 nan 8.230 nan 0.000 0.432 14 E N -0.460 119.651 120.200 -0.147 0.000 2.153 14 E HA -0.268 4.082 4.350 -0.001 0.000 0.194 14 E C 2.143 178.674 176.600 -0.116 0.000 0.988 14 E CA 1.225 57.547 56.400 -0.129 0.000 0.811 14 E CB -0.118 29.543 29.700 -0.065 0.000 0.746 14 E HN 0.311 nan 8.360 nan 0.000 0.466 15 K N -0.771 119.554 120.400 -0.125 0.000 2.211 15 K HA -0.010 4.309 4.320 -0.001 0.000 0.203 15 K C 1.654 178.182 176.600 -0.119 0.000 1.050 15 K CA 0.892 57.122 56.287 -0.096 0.000 0.945 15 K CB -0.048 32.360 32.500 -0.152 0.000 0.732 15 K HN 0.060 nan 8.250 nan 0.000 0.451 16 V N 0.777 120.593 119.914 -0.164 0.000 2.535 16 V HA -0.110 4.010 4.120 -0.001 0.000 0.246 16 V C 1.849 177.884 176.094 -0.098 0.000 1.045 16 V CA 1.418 63.641 62.300 -0.128 0.000 1.058 16 V CB -0.269 31.468 31.823 -0.144 0.000 0.689 16 V HN 0.282 nan 8.190 nan 0.000 0.461 17 K N 0.026 120.323 120.400 -0.171 0.000 2.211 17 K HA -0.208 4.112 4.320 -0.001 0.000 0.204 17 K C 2.042 178.604 176.600 -0.064 0.000 1.047 17 K CA 1.561 57.692 56.287 -0.259 0.000 0.935 17 K CB -0.099 32.053 32.500 -0.581 0.000 0.728 17 K HN 0.598 nan 8.250 nan 0.000 0.452 18 E N 0.249 120.421 120.200 -0.046 0.000 2.028 18 E HA -0.163 4.186 4.350 -0.001 0.000 0.190 18 E C 2.115 178.739 176.600 0.040 0.000 0.984 18 E CA 0.699 57.107 56.400 0.013 0.000 0.800 18 E CB -0.010 29.692 29.700 0.003 0.000 0.758 18 E HN 0.045 nan 8.360 nan 0.000 0.448 19 R N 1.350 121.864 120.500 0.023 0.000 2.096 19 R HA -0.086 4.253 4.340 -0.001 0.000 0.235 19 R C 2.058 178.399 176.300 0.069 0.000 1.127 19 R CA 1.064 57.188 56.100 0.040 0.000 0.968 19 R CB -0.567 29.745 30.300 0.020 0.000 0.861 19 R HN 0.181 nan 8.270 nan 0.000 0.440 20 I N 0.477 121.094 120.570 0.078 0.000 2.076 20 I HA -0.326 3.843 4.170 -0.001 0.000 0.237 20 I C 2.251 178.440 176.117 0.120 0.000 1.059 20 I CA 2.039 63.405 61.300 0.110 0.000 1.317 20 I CB -0.566 37.534 38.000 0.167 0.000 1.037 20 I HN 0.294 nan 8.210 nan 0.000 0.398 21 E N 1.172 121.464 120.200 0.153 0.000 2.209 21 E HA -0.318 4.031 4.350 -0.001 0.000 0.196 21 E C 2.038 178.691 176.600 0.088 0.000 0.993 21 E CA 1.674 58.144 56.400 0.116 0.000 0.819 21 E CB -0.423 29.375 29.700 0.163 0.000 0.745 21 E HN 0.566 nan 8.360 nan 0.000 0.477 22 Q N 0.059 119.911 119.800 0.086 0.000 2.137 22 Q HA -0.050 4.289 4.340 -0.001 0.000 0.198 22 Q C 2.147 178.198 176.000 0.086 0.000 0.960 22 Q CA 1.447 57.292 55.803 0.070 0.000 0.847 22 Q CB -0.035 28.738 28.738 0.058 0.000 0.915 22 Q HN 0.512 nan 8.270 nan 0.000 0.448 23 I N 0.481 121.124 120.570 0.122 0.000 2.353 23 I HA -0.257 3.912 4.170 -0.001 0.000 0.248 23 I C 2.108 178.391 176.117 0.277 0.000 1.119 23 I CA 0.680 62.096 61.300 0.192 0.000 1.417 23 I CB -0.170 37.954 38.000 0.207 0.000 1.078 23 I HN 0.236 nan 8.210 nan 0.000 0.421 24 L N 0.556 121.910 121.223 0.218 0.000 1.988 24 L HA -0.181 4.158 4.340 -0.001 0.000 0.207 24 L C 2.833 179.866 176.870 0.273 0.000 1.071 24 L CA 1.747 56.751 54.840 0.275 0.000 0.744 24 L CB -0.870 41.232 42.059 0.071 0.000 0.893 24 L HN 0.336 nan 8.230 nan 0.000 0.433 25 S N -0.835 114.948 115.700 0.139 0.000 2.462 25 S HA -0.293 4.177 4.470 -0.001 0.000 0.243 25 S C 1.830 176.459 174.600 0.049 0.000 1.003 25 S CA 1.513 59.769 58.200 0.094 0.000 0.970 25 S CB -0.348 62.882 63.200 0.050 0.000 0.762 25 S HN 0.378 nan 8.310 nan 0.000 0.510 26 Q N -0.044 119.765 119.800 0.015 0.000 2.137 26 Q HA 0.246 4.586 4.340 -0.001 0.000 0.198 26 Q C 1.196 176.986 176.000 -0.350 0.000 0.960 26 Q CA 1.425 57.106 55.803 -0.202 0.000 0.847 26 Q CB -0.164 28.385 28.738 -0.315 0.000 0.915 26 Q HN 0.702 nan 8.270 nan 0.000 0.448 27 F N -2.033 117.926 119.950 0.016 0.000 2.622 27 F HA 0.275 4.802 4.527 -0.001 0.000 0.288 27 F C 0.059 175.757 175.800 -0.171 0.000 1.120 27 F CA -0.171 57.780 58.000 -0.082 0.000 1.423 27 F CB 0.481 39.425 39.000 -0.093 0.000 1.127 27 F HN -0.140 nan 8.300 nan 0.000 0.588 28 F N 1.076 121.092 119.950 0.111 0.000 2.421 28 F HA 0.428 4.954 4.527 -0.001 0.000 0.337 28 F C -2.015 173.782 175.800 -0.006 0.000 1.105 28 F CA -2.754 55.267 58.000 0.034 0.000 1.049 28 F CB 0.426 39.431 39.000 0.008 0.000 1.139 28 F HN -0.350 nan 8.300 nan 0.000 0.479 29 P HA -0.033 nan 4.420 nan 0.000 0.267 29 P C 0.473 177.819 177.300 0.077 0.000 1.200 29 P CA 0.201 63.338 63.100 0.061 0.000 0.772 29 P CB 0.729 32.445 31.700 0.026 0.000 0.855 30 E N 2.840 123.068 120.200 0.047 0.000 2.171 30 E HA -0.277 4.072 4.350 -0.001 0.000 0.197 30 E C 1.722 178.344 176.600 0.037 0.000 0.997 30 E CA 1.957 58.381 56.400 0.040 0.000 0.810 30 E CB -0.393 29.323 29.700 0.028 0.000 0.738 30 E HN 0.590 nan 8.360 nan 0.000 0.467 31 Q N -0.234 119.589 119.800 0.038 0.000 2.119 31 Q HA -0.099 4.241 4.340 -0.001 0.000 0.201 31 Q C 2.327 178.349 176.000 0.038 0.000 0.972 31 Q CA 1.613 57.444 55.803 0.047 0.000 0.847 31 Q CB -0.456 28.319 28.738 0.062 0.000 0.903 31 Q HN 0.449 nan 8.270 nan 0.000 0.433 32 I N -0.493 120.077 120.570 -0.000 0.000 2.876 32 I HA -0.100 4.069 4.170 -0.001 0.000 0.264 32 I C 2.009 178.088 176.117 -0.064 0.000 1.204 32 I CA 0.230 61.485 61.300 -0.075 0.000 1.485 32 I CB 0.177 38.111 38.000 -0.109 0.000 1.103 32 I HN 0.294 nan 8.210 nan 0.000 0.446 33 M N 1.998 121.586 119.600 -0.020 0.000 2.073 33 M HA -0.289 4.190 4.480 -0.001 0.000 0.258 33 M C 2.169 178.421 176.300 -0.080 0.000 1.070 33 M CA 2.386 57.651 55.300 -0.058 0.000 1.103 33 M CB -0.495 32.105 32.600 0.001 0.000 1.321 33 M HN 0.207 nan 8.290 nan 0.000 0.405 34 K N -1.383 118.998 120.400 -0.031 0.000 2.211 34 K HA -0.171 4.149 4.320 -0.001 0.000 0.204 34 K C 1.046 177.629 176.600 -0.029 0.000 1.047 34 K CA 1.839 58.112 56.287 -0.022 0.000 0.935 34 K CB -0.617 31.891 32.500 0.013 0.000 0.728 34 K HN 0.412 nan 8.250 nan 0.000 0.452 35 D N 1.034 121.422 120.400 -0.020 0.000 2.305 35 D HA 0.054 4.694 4.640 -0.001 0.000 0.206 35 D C 0.608 176.872 176.300 -0.060 0.000 0.974 35 D CA 0.167 54.171 54.000 0.006 0.000 0.871 35 D CB 0.083 40.952 40.800 0.114 0.000 0.947 35 D HN 0.182 nan 8.370 nan 0.000 0.516 36 L N 3.637 124.768 121.223 -0.153 0.000 2.540 36 L HA 0.024 4.364 4.340 -0.001 0.000 0.276 36 L C -1.696 175.057 176.870 -0.195 0.000 1.212 36 L CA -0.907 53.799 54.840 -0.223 0.000 0.893 36 L CB -0.055 41.779 42.059 -0.375 0.000 1.138 36 L HN -0.183 nan 8.230 nan 0.000 0.491 37 P HA 0.052 nan 4.420 nan 0.000 0.244 37 P C -0.263 176.927 177.300 -0.184 0.000 1.723 37 P CA 0.089 63.116 63.100 -0.121 0.000 1.110 37 P CB -0.069 31.593 31.700 -0.065 0.000 1.972 38 L N 3.624 124.650 121.223 -0.328 0.000 2.426 38 L HA 0.145 4.484 4.340 -0.001 0.000 0.271 38 L C 0.839 177.416 176.870 -0.488 0.000 1.169 38 L CA 0.100 54.591 54.840 -0.582 0.000 0.836 38 L CB -0.356 41.047 42.059 -1.093 0.000 1.112 38 L HN 0.412 nan 8.230 nan 0.000 0.465 39 Y N 0.975 121.269 120.300 -0.009 0.000 2.926 39 Y HA -0.145 4.405 4.550 -0.001 0.000 0.463 39 Y C 0.887 176.800 175.900 0.023 0.000 1.225 39 Y CA 0.132 58.234 58.100 0.003 0.000 2.393 39 Y CB -1.509 36.951 38.460 -0.000 0.000 1.300 39 Y HN 0.842 nan 8.280 nan 0.000 0.633 40 G N -0.595 108.340 108.800 0.226 0.000 2.288 40 G HA2 0.062 4.022 3.960 -0.001 0.000 0.227 40 G HA3 0.062 4.022 3.960 -0.001 0.000 0.227 40 G C -0.363 174.594 174.900 0.094 0.000 1.339 40 G CA -0.237 44.946 45.100 0.138 0.000 1.057 40 G HN 0.517 nan 8.290 nan 0.000 0.470 41 K N -0.050 120.399 120.400 0.081 0.000 2.147 41 K HA 0.078 4.397 4.320 -0.001 0.000 0.205 41 K C 1.150 177.759 176.600 0.015 0.000 1.049 41 K CA 1.338 57.657 56.287 0.054 0.000 0.936 41 K CB -0.267 32.276 32.500 0.073 0.000 0.722 41 K HN 0.512 nan 8.250 nan 0.000 0.446 42 M N 0.769 120.368 119.600 -0.003 0.000 2.212 42 M HA -0.245 4.235 4.480 -0.001 0.000 0.193 42 M C 0.422 176.681 176.300 -0.069 0.000 0.493 42 M CA 0.200 55.471 55.300 -0.049 0.000 0.427 42 M CB -1.508 31.073 32.600 -0.032 0.000 1.120 42 M HN 0.169 nan 8.290 nan 0.000 0.929 43 L N -0.870 120.299 121.223 -0.090 0.000 2.056 43 L HA -0.173 4.167 4.340 -0.001 0.000 0.207 43 L C 2.453 179.304 176.870 -0.032 0.000 1.078 43 L CA 1.700 56.515 54.840 -0.043 0.000 0.749 43 L CB -0.484 41.553 42.059 -0.037 0.000 0.901 43 L HN 0.522 nan 8.230 nan 0.000 0.433 44 R N -0.277 120.102 120.500 -0.201 0.000 2.105 44 R HA -0.132 4.208 4.340 -0.001 0.000 0.239 44 R C 2.250 178.488 176.300 -0.104 0.000 1.135 44 R CA 1.270 57.205 56.100 -0.274 0.000 0.967 44 R CB -0.549 29.433 30.300 -0.530 0.000 0.861 44 R HN 0.189 nan 8.270 nan 0.000 0.442 45 V N 0.780 120.641 119.914 -0.088 0.000 2.323 45 V HA -0.177 3.943 4.120 -0.001 0.000 0.244 45 V C 2.253 178.344 176.094 -0.005 0.000 1.041 45 V CA 1.554 63.828 62.300 -0.043 0.000 1.025 45 V CB -0.436 31.348 31.823 -0.065 0.000 0.656 45 V HN 0.274 nan 8.190 nan 0.000 0.451 46 R N -0.124 120.371 120.500 -0.010 0.000 2.105 46 R HA -0.103 4.237 4.340 -0.001 0.000 0.239 46 R C 2.199 178.538 176.300 0.064 0.000 1.135 46 R CA 1.354 57.462 56.100 0.014 0.000 0.967 46 R CB -0.407 29.895 30.300 0.003 0.000 0.861 46 R HN 0.421 nan 8.270 nan 0.000 0.442 47 L N -0.133 121.138 121.223 0.080 0.000 2.291 47 L HA -0.068 4.272 4.340 -0.001 0.000 0.214 47 L C 2.499 179.482 176.870 0.187 0.000 1.120 47 L CA 0.651 55.570 54.840 0.132 0.000 0.799 47 L CB -0.264 41.885 42.059 0.150 0.000 0.925 47 L HN 0.187 nan 8.230 nan 0.000 0.446 48 S N 0.711 116.505 115.700 0.156 0.000 2.377 48 S HA -0.102 4.368 4.470 -0.001 0.000 0.223 48 S C 2.007 176.814 174.600 0.345 0.000 1.030 48 S CA 0.903 59.235 58.200 0.220 0.000 0.970 48 S CB -0.097 63.218 63.200 0.191 0.000 0.830 48 S HN 0.473 nan 8.310 nan 0.000 0.473 49 I N -0.355 120.347 120.570 0.220 0.000 2.226 49 I HA -0.115 4.055 4.170 -0.001 0.000 0.245 49 I C 2.134 178.386 176.117 0.224 0.000 1.100 49 I CA 1.402 62.809 61.300 0.179 0.000 1.374 49 I CB -0.684 37.330 38.000 0.022 0.000 1.057 49 I HN 0.230 nan 8.210 nan 0.000 0.413 50 L N 0.875 122.228 121.223 0.218 0.000 2.017 50 L HA -0.185 4.155 4.340 -0.001 0.000 0.208 50 L C 2.994 179.987 176.870 0.205 0.000 1.073 50 L CA 1.797 56.794 54.840 0.261 0.000 0.745 50 L CB -0.692 41.586 42.059 0.366 0.000 0.894 50 L HN 0.403 nan 8.230 nan 0.000 0.432 51 S N -0.409 115.424 115.700 0.222 0.000 2.383 51 S HA -0.194 4.276 4.470 -0.001 0.000 0.229 51 S C 1.924 176.411 174.600 -0.188 0.000 1.030 51 S CA 1.286 59.417 58.200 -0.115 0.000 1.002 51 S CB -0.275 62.935 63.200 0.016 0.000 0.829 51 S HN 0.256 nan 8.310 nan 0.000 0.467 52 F N 2.027 121.936 119.950 -0.069 0.000 2.051 52 F HA -0.044 4.483 4.527 -0.001 0.000 0.296 52 F C 2.543 178.292 175.800 -0.084 0.000 1.122 52 F CA 1.509 59.468 58.000 -0.067 0.000 1.201 52 F CB -0.315 38.666 39.000 -0.032 0.000 0.978 52 F HN 0.085 nan 8.300 nan 0.000 0.472 53 K N 0.249 120.743 120.400 0.157 0.000 2.020 53 K HA -0.267 4.053 4.320 -0.001 0.000 0.212 53 K C 1.853 178.429 176.600 -0.041 0.000 1.050 53 K CA 1.713 58.040 56.287 0.067 0.000 0.929 53 K CB -1.405 31.142 32.500 0.078 0.000 0.714 53 K HN 0.417 nan 8.250 nan 0.000 0.443 54 N N 0.879 119.486 118.700 -0.154 0.000 2.036 54 N HA -0.210 4.530 4.740 -0.001 0.000 0.195 54 N C 1.968 177.287 175.510 -0.318 0.000 1.037 54 N CA 1.062 53.905 53.050 -0.346 0.000 0.855 54 N CB 0.012 37.955 38.487 -0.907 0.000 1.033 54 N HN 0.123 nan 8.380 nan 0.000 0.423 55 R N 0.039 120.346 120.500 -0.322 0.000 2.328 55 R HA -0.044 4.295 4.340 -0.001 0.000 0.207 55 R C 0.683 176.905 176.300 -0.130 0.000 1.056 55 R CA 0.762 56.717 56.100 -0.241 0.000 1.016 55 R CB -0.235 29.908 30.300 -0.263 0.000 0.872 55 R HN 0.479 nan 8.270 nan 0.000 0.471 56 G N 0.388 109.139 108.800 -0.081 0.000 2.176 56 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.252 56 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.252 56 G C -0.156 174.757 174.900 0.021 0.000 1.024 56 G CA 0.334 45.420 45.100 -0.022 0.000 0.755 56 G HN 0.186 nan 8.290 nan 0.000 0.507 57 V N -0.001 119.953 119.914 0.067 0.000 2.539 57 V HA 0.496 4.615 4.120 -0.001 0.000 0.292 57 V C 0.742 176.972 176.094 0.226 0.000 1.045 57 V CA -0.788 61.594 62.300 0.138 0.000 0.945 57 V CB 1.919 33.826 31.823 0.141 0.000 0.993 57 V HN 0.423 nan 8.190 nan 0.000 0.464 58 E N 2.815 123.106 120.200 0.151 0.000 2.331 58 E HA 0.356 4.706 4.350 -0.001 0.000 0.272 58 E C -0.728 175.902 176.600 0.050 0.000 1.036 58 E CA -0.533 55.925 56.400 0.098 0.000 0.864 58 E CB 0.991 30.728 29.700 0.061 0.000 1.035 58 E HN 0.576 nan 8.360 nan 0.000 0.408 59 I N 4.618 125.143 120.570 -0.074 0.000 2.241 59 I HA 0.176 4.345 4.170 -0.001 0.000 0.294 59 I C 0.850 176.911 176.117 -0.093 0.000 1.145 59 I CA -0.360 60.770 61.300 -0.282 0.000 1.261 59 I CB 0.273 37.983 38.000 -0.484 0.000 1.475 59 I HN 0.499 nan 8.210 nan 0.000 0.533 60 G N 3.898 112.670 108.800 -0.046 0.000 2.504 60 G HA2 0.162 4.121 3.960 -0.001 0.000 0.257 60 G HA3 0.162 4.121 3.960 -0.001 0.000 0.257 60 G C 0.650 175.541 174.900 -0.015 0.000 1.451 60 G CA -0.195 44.907 45.100 0.003 0.000 1.059 60 G HN 0.554 nan 8.290 nan 0.000 0.550 61 E N -0.253 119.951 120.200 0.007 0.000 2.000 61 E HA -0.190 4.160 4.350 -0.001 0.000 0.199 61 E C 2.894 179.492 176.600 -0.004 0.000 1.011 61 E CA 1.180 57.583 56.400 0.004 0.000 0.836 61 E CB -0.439 29.271 29.700 0.016 0.000 0.778 61 E HN 0.402 nan 8.360 nan 0.000 0.462 62 A N 1.694 124.521 122.820 0.012 0.000 1.954 62 A HA -0.325 3.995 4.320 -0.001 0.000 0.222 62 A C 2.410 180.007 177.584 0.020 0.000 1.199 62 A CA 2.596 54.647 52.037 0.023 0.000 0.657 62 A CB -1.051 17.972 19.000 0.037 0.000 0.823 62 A HN 0.366 nan 8.150 nan 0.000 0.463 63 A N -0.175 122.643 122.820 -0.003 0.000 1.851 63 A HA -0.107 4.212 4.320 -0.001 0.000 0.216 63 A C 2.045 179.553 177.584 -0.128 0.000 1.195 63 A CA 1.762 53.760 52.037 -0.066 0.000 0.622 63 A CB -0.598 18.232 19.000 -0.284 0.000 0.831 63 A HN 0.444 nan 8.150 nan 0.000 0.444 64 I N 0.528 121.007 120.570 -0.152 0.000 2.264 64 I HA -0.188 3.982 4.170 -0.001 0.000 0.248 64 I C 2.538 178.616 176.117 -0.066 0.000 1.111 64 I CA 1.867 63.082 61.300 -0.142 0.000 1.382 64 I CB -1.561 36.366 38.000 -0.123 0.000 1.060 64 I HN 0.244 nan 8.210 nan 0.000 0.418 65 S N 0.525 116.209 115.700 -0.026 0.000 2.402 65 S HA -0.099 4.371 4.470 -0.001 0.000 0.229 65 S C 2.181 176.789 174.600 0.014 0.000 1.021 65 S CA 1.306 59.511 58.200 0.009 0.000 0.974 65 S CB -0.061 63.155 63.200 0.026 0.000 0.800 65 S HN 0.425 nan 8.310 nan 0.000 0.484 66 S N 1.614 117.323 115.700 0.016 0.000 2.395 66 S HA 0.180 4.649 4.470 -0.001 0.000 0.225 66 S C 1.739 176.354 174.600 0.024 0.000 1.027 66 S CA 0.498 58.719 58.200 0.035 0.000 0.965 66 S CB -0.284 62.964 63.200 0.079 0.000 0.812 66 S HN 0.370 nan 8.310 nan 0.000 0.482 67 L N 1.178 122.402 121.223 0.002 0.000 2.131 67 L HA -0.107 4.232 4.340 -0.001 0.000 0.210 67 L C 2.711 179.565 176.870 -0.027 0.000 1.092 67 L CA 1.118 55.948 54.840 -0.017 0.000 0.759 67 L CB -0.661 41.349 42.059 -0.082 0.000 0.903 67 L HN 0.327 nan 8.230 nan 0.000 0.435 68 A N 0.111 122.919 122.820 -0.020 0.000 1.897 68 A HA -0.071 4.249 4.320 -0.001 0.000 0.215 68 A C 2.597 180.178 177.584 -0.006 0.000 1.181 68 A CA 1.326 53.360 52.037 -0.005 0.000 0.620 68 A CB -0.621 18.387 19.000 0.014 0.000 0.821 68 A HN 0.352 nan 8.150 nan 0.000 0.443 69 A N -0.294 122.521 122.820 -0.009 0.000 1.927 69 A HA -0.165 4.155 4.320 -0.001 0.000 0.220 69 A C 2.030 179.580 177.584 -0.057 0.000 1.185 69 A CA 1.975 53.992 52.037 -0.034 0.000 0.639 69 A CB -0.641 18.340 19.000 -0.032 0.000 0.820 69 A HN 0.410 nan 8.150 nan 0.000 0.451 70 L N -0.124 121.071 121.223 -0.047 0.000 1.970 70 L HA -0.173 4.167 4.340 -0.001 0.000 0.212 70 L C 2.488 179.325 176.870 -0.054 0.000 1.071 70 L CA 2.139 56.938 54.840 -0.068 0.000 0.751 70 L CB -0.922 41.090 42.059 -0.078 0.000 0.889 70 L HN 0.363 nan 8.230 nan 0.000 0.432 71 E N -0.527 119.653 120.200 -0.032 0.000 2.265 71 E HA -0.156 4.194 4.350 -0.001 0.000 0.196 71 E C 2.314 178.926 176.600 0.020 0.000 0.996 71 E CA 0.782 57.191 56.400 0.014 0.000 0.832 71 E CB -0.156 29.563 29.700 0.030 0.000 0.756 71 E HN 0.472 nan 8.360 nan 0.000 0.491 72 L N -0.233 120.979 121.223 -0.018 0.000 2.095 72 L HA -0.100 4.240 4.340 -0.001 0.000 0.204 72 L C 2.456 179.275 176.870 -0.085 0.000 1.080 72 L CA 0.528 55.339 54.840 -0.048 0.000 0.759 72 L CB -0.416 41.611 42.059 -0.054 0.000 0.914 72 L HN -0.031 nan 8.230 nan 0.000 0.439 73 V N -0.458 119.399 119.914 -0.096 0.000 2.343 73 V HA -0.323 3.796 4.120 -0.001 0.000 0.247 73 V C 2.473 178.526 176.094 -0.067 0.000 1.051 73 V CA 2.117 64.344 62.300 -0.120 0.000 1.036 73 V CB -0.726 31.021 31.823 -0.126 0.000 0.654 73 V HN 0.487 nan 8.190 nan 0.000 0.451 74 H N -0.167 118.829 119.070 -0.123 0.000 2.326 74 H HA -0.138 4.418 4.556 -0.001 0.000 0.301 74 H C 1.906 177.180 175.328 -0.089 0.000 1.081 74 H CA 2.038 58.022 56.048 -0.106 0.000 1.334 74 H CB -0.210 29.483 29.762 -0.116 0.000 1.385 74 H HN 0.271 nan 8.280 nan 0.000 0.504 75 L N 0.396 121.544 121.223 -0.124 0.000 2.083 75 L HA -0.041 4.298 4.340 -0.001 0.000 0.209 75 L C 2.397 179.139 176.870 -0.215 0.000 1.083 75 L CA 1.946 56.679 54.840 -0.179 0.000 0.752 75 L CB -1.246 40.748 42.059 -0.109 0.000 0.899 75 L HN 0.375 nan 8.230 nan 0.000 0.433 76 A N -0.843 121.856 122.820 -0.202 0.000 1.902 76 A HA -0.216 4.103 4.320 -0.001 0.000 0.217 76 A C 2.441 179.808 177.584 -0.362 0.000 1.181 76 A CA 2.070 53.946 52.037 -0.269 0.000 0.623 76 A CB -1.085 17.779 19.000 -0.227 0.000 0.818 76 A HN 0.666 nan 8.150 nan 0.000 0.443 77 S N -0.300 115.247 115.700 -0.255 0.000 2.453 77 S HA 0.037 4.506 4.470 -0.001 0.000 0.231 77 S C 1.776 176.280 174.600 -0.160 0.000 1.005 77 S CA 1.113 59.208 58.200 -0.176 0.000 0.949 77 S CB -0.533 62.604 63.200 -0.106 0.000 0.774 77 S HN 0.453 nan 8.310 nan 0.000 0.510 78 L N 0.542 121.617 121.223 -0.246 0.000 2.095 78 L HA 0.110 4.449 4.340 -0.001 0.000 0.204 78 L C 2.495 179.314 176.870 -0.085 0.000 1.080 78 L CA 0.877 55.607 54.840 -0.184 0.000 0.759 78 L CB -0.600 41.313 42.059 -0.244 0.000 0.914 78 L HN 0.289 nan 8.230 nan 0.000 0.439 79 L N -0.941 120.217 121.223 -0.108 0.000 2.191 79 L HA -0.237 4.103 4.340 -0.001 0.000 0.212 79 L C 2.398 179.322 176.870 0.090 0.000 1.103 79 L CA 1.256 56.075 54.840 -0.034 0.000 0.769 79 L CB -0.610 41.407 42.059 -0.070 0.000 0.908 79 L HN 0.370 nan 8.230 nan 0.000 0.438 80 H N -1.074 117.984 119.070 -0.019 0.000 2.436 80 H HA -0.092 4.464 4.556 -0.001 0.000 0.294 80 H C 1.525 176.852 175.328 -0.002 0.000 1.048 80 H CA 0.542 56.588 56.048 -0.004 0.000 1.353 80 H CB 0.413 30.172 29.762 -0.005 0.000 1.414 80 H HN 0.327 nan 8.280 nan 0.000 0.536 81 D N 0.476 120.944 120.400 0.114 0.000 2.183 81 D HA -0.117 4.523 4.640 -0.001 0.000 0.203 81 D C 1.477 177.810 176.300 0.054 0.000 0.969 81 D CA 0.713 54.752 54.000 0.065 0.000 0.842 81 D CB -0.069 40.754 40.800 0.039 0.000 0.957 81 D HN 0.413 nan 8.370 nan 0.000 0.484 82 D N 0.599 121.031 120.400 0.054 0.000 2.097 82 D HA -0.108 4.532 4.640 -0.001 0.000 0.197 82 D C 2.201 178.536 176.300 0.059 0.000 0.984 82 D CA 0.426 54.456 54.000 0.051 0.000 0.826 82 D CB -0.177 40.649 40.800 0.045 0.000 0.973 82 D HN 0.026 nan 8.370 nan 0.000 0.460 83 V N 1.276 121.232 119.914 0.069 0.000 2.407 83 V HA -0.208 3.912 4.120 -0.001 0.000 0.248 83 V C 2.220 178.341 176.094 0.045 0.000 1.055 83 V CA 1.238 63.575 62.300 0.063 0.000 1.049 83 V CB -0.281 31.581 31.823 0.066 0.000 0.662 83 V HN 0.116 nan 8.190 nan 0.000 0.455 84 I N 0.099 120.693 120.570 0.039 0.000 2.193 84 I HA -0.121 4.048 4.170 -0.001 0.000 0.240 84 I C 2.081 178.218 176.117 0.033 0.000 1.084 84 I CA 1.741 63.058 61.300 0.028 0.000 1.365 84 I CB -0.587 37.425 38.000 0.020 0.000 1.064 84 I HN 0.280 nan 8.210 nan 0.000 0.410 85 D N 0.886 121.308 120.400 0.038 0.000 2.348 85 D HA -0.023 4.617 4.640 -0.001 0.000 0.216 85 D C 1.742 178.068 176.300 0.044 0.000 0.970 85 D CA 1.135 55.158 54.000 0.039 0.000 0.889 85 D CB -0.180 40.643 40.800 0.039 0.000 0.912 85 D HN 0.483 nan 8.370 nan 0.000 0.524 86 G N 0.564 109.393 108.800 0.048 0.000 2.155 86 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.257 86 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.257 86 G C 0.597 175.530 174.900 0.055 0.000 0.983 86 G CA 0.373 45.507 45.100 0.056 0.000 0.676 86 G HN 0.664 nan 8.290 nan 0.000 0.528 87 A N -0.335 122.514 122.820 0.048 0.000 2.565 87 A HA 0.511 4.830 4.320 -0.001 0.000 0.237 87 A C 1.389 178.970 177.584 -0.005 0.000 1.053 87 A CA 1.489 53.550 52.037 0.040 0.000 0.755 87 A CB 0.125 19.156 19.000 0.051 0.000 0.980 87 A HN 0.801 nan 8.150 nan 0.000 0.506 88 R N 1.103 121.550 120.500 -0.088 0.000 2.128 88 R HA 0.152 4.491 4.340 -0.001 0.000 0.211 88 R C -0.769 175.170 176.300 -0.603 0.000 1.067 88 R CA 0.590 56.420 56.100 -0.450 0.000 1.010 88 R CB 0.125 29.932 30.300 -0.823 0.000 0.922 88 R HN 0.621 nan 8.270 nan 0.000 0.457 89 F N 0.934 120.807 119.950 -0.127 0.000 2.449 89 F HA 0.372 4.898 4.527 -0.001 0.000 0.342 89 F C 0.129 175.906 175.800 -0.039 0.000 1.127 89 F CA -1.214 56.733 58.000 -0.088 0.000 0.975 89 F CB 1.638 40.583 39.000 -0.092 0.000 1.146 89 F HN -0.207 nan 8.300 nan 0.000 0.444 90 R N 3.372 123.949 120.500 0.129 0.000 3.657 90 R HA 0.362 4.702 4.340 -0.001 0.000 0.220 90 R C -0.601 175.753 176.300 0.090 0.000 1.548 90 R CA -1.065 55.084 56.100 0.082 0.000 1.465 90 R CB -0.698 29.624 30.300 0.037 0.000 1.330 90 R HN 0.496 nan 8.270 nan 0.000 0.707 91 R N 1.620 122.181 120.500 0.102 0.000 2.564 91 R HA -0.185 4.155 4.340 -0.001 0.000 0.298 91 R C 0.999 177.340 176.300 0.068 0.000 1.011 91 R CA 1.279 57.422 56.100 0.071 0.000 0.867 91 R CB -1.809 28.530 30.300 0.066 0.000 2.352 91 R HN 0.987 nan 8.270 nan 0.000 0.511 92 G N -0.485 108.352 108.800 0.062 0.000 2.317 92 G HA2 -0.369 3.590 3.960 -0.001 0.000 0.227 92 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.227 92 G C 0.215 175.184 174.900 0.115 0.000 1.042 92 G CA 0.496 45.631 45.100 0.058 0.000 0.623 92 G HN 0.634 nan 8.290 nan 0.000 0.509 93 K N 0.626 121.116 120.400 0.149 0.000 2.444 93 K HA 0.556 4.875 4.320 -0.001 0.000 0.252 93 K C -0.618 176.065 176.600 0.138 0.000 0.993 93 K CA -0.747 55.626 56.287 0.142 0.000 0.847 93 K CB 1.494 34.032 32.500 0.064 0.000 1.340 93 K HN 0.204 nan 8.250 nan 0.000 0.446 94 E N 1.429 121.651 120.200 0.037 0.000 2.338 94 E HA 0.041 4.390 4.350 -0.001 0.000 0.272 94 E C -0.297 176.283 176.600 -0.033 0.000 1.029 94 E CA -0.217 56.087 56.400 -0.159 0.000 0.872 94 E CB 1.017 30.625 29.700 -0.153 0.000 1.015 94 E HN 0.598 nan 8.360 nan 0.000 0.417 95 T N 0.002 114.523 114.554 -0.056 0.000 2.813 95 T HA 0.092 4.442 4.350 -0.001 0.000 0.297 95 T C 1.400 176.188 174.700 0.147 0.000 1.036 95 T CA -0.792 61.335 62.100 0.045 0.000 1.044 95 T CB 0.568 69.458 68.868 0.036 0.000 0.993 95 T HN 0.270 nan 8.240 nan 0.000 0.535 96 I N 2.312 122.972 120.570 0.149 0.000 2.353 96 I HA -0.079 4.090 4.170 -0.001 0.000 0.248 96 I C 2.318 178.592 176.117 0.262 0.000 1.119 96 I CA 1.361 62.812 61.300 0.252 0.000 1.417 96 I CB -1.920 36.153 38.000 0.122 0.000 1.078 96 I HN 0.826 nan 8.210 nan 0.000 0.421 97 N N 1.171 119.972 118.700 0.168 0.000 2.289 97 N HA -0.256 4.484 4.740 -0.001 0.000 0.184 97 N C 1.749 177.333 175.510 0.123 0.000 1.016 97 N CA 1.153 54.284 53.050 0.135 0.000 0.872 97 N CB -0.974 37.577 38.487 0.106 0.000 0.973 97 N HN 0.335 nan 8.380 nan 0.000 0.433 98 F N 0.566 120.506 119.950 -0.016 0.000 2.219 98 F HA 0.298 4.824 4.527 -0.001 0.000 0.294 98 F C 2.018 177.751 175.800 -0.111 0.000 1.086 98 F CA 0.736 58.688 58.000 -0.080 0.000 1.330 98 F CB 0.022 38.929 39.000 -0.155 0.000 1.047 98 F HN -0.046 nan 8.300 nan 0.000 0.495 99 M N -1.571 117.962 119.600 -0.112 0.000 2.447 99 M HA -0.047 4.433 4.480 -0.001 0.000 0.264 99 M C 0.416 176.281 176.300 -0.725 0.000 1.095 99 M CA 1.309 56.336 55.300 -0.454 0.000 1.125 99 M CB 0.010 32.400 32.600 -0.349 0.000 1.389 99 M HN 0.186 nan 8.290 nan 0.000 0.459 100 Y N -0.718 119.536 120.300 -0.076 0.000 2.666 100 Y HA 0.502 5.051 4.550 -0.001 0.000 0.260 100 Y C 0.840 176.713 175.900 -0.044 0.000 1.089 100 Y CA -0.138 57.931 58.100 -0.052 0.000 1.246 100 Y CB 0.517 38.972 38.460 -0.009 0.000 1.353 100 Y HN 0.193 nan 8.280 nan 0.000 0.558 101 G N 0.595 109.436 108.800 0.067 0.000 2.619 101 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.686 101 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.686 101 G C -0.441 174.500 174.900 0.068 0.000 1.256 101 G CA -0.293 44.831 45.100 0.040 0.000 0.826 101 G HN 0.031 nan 8.290 nan 0.000 0.619 102 D N 0.193 120.621 120.400 0.047 0.000 2.078 102 D HA -0.082 4.557 4.640 -0.001 0.000 0.193 102 D C 2.254 178.585 176.300 0.051 0.000 0.990 102 D CA 1.559 55.589 54.000 0.049 0.000 0.827 102 D CB -0.156 40.664 40.800 0.032 0.000 0.975 102 D HN 0.620 nan 8.370 nan 0.000 0.451 103 K N 0.658 121.081 120.400 0.039 0.000 2.044 103 K HA -0.188 4.132 4.320 -0.001 0.000 0.210 103 K C 2.035 178.664 176.600 0.048 0.000 1.049 103 K CA 1.565 57.873 56.287 0.034 0.000 0.927 103 K CB -0.156 32.359 32.500 0.024 0.000 0.713 103 K HN 0.078 nan 8.250 nan 0.000 0.443 104 A N 0.943 123.799 122.820 0.060 0.000 1.908 104 A HA -0.150 4.169 4.320 -0.001 0.000 0.218 104 A C 2.323 179.953 177.584 0.076 0.000 1.181 104 A CA 2.035 54.109 52.037 0.063 0.000 0.627 104 A CB -0.929 18.127 19.000 0.094 0.000 0.818 104 A HN 0.523 nan 8.150 nan 0.000 0.445 105 A N -0.398 122.479 122.820 0.094 0.000 1.841 105 A HA -0.092 4.227 4.320 -0.001 0.000 0.216 105 A C 2.232 179.896 177.584 0.133 0.000 1.199 105 A CA 2.197 54.298 52.037 0.107 0.000 0.621 105 A CB -1.301 17.762 19.000 0.106 0.000 0.835 105 A HN 0.543 nan 8.150 nan 0.000 0.445 106 V N 0.098 120.088 119.914 0.128 0.000 2.324 106 V HA -0.312 3.808 4.120 -0.001 0.000 0.250 106 V C 3.053 179.250 176.094 0.172 0.000 1.060 106 V CA 2.189 64.587 62.300 0.164 0.000 1.042 106 V CB -1.570 30.276 31.823 0.038 0.000 0.650 106 V HN 0.672 nan 8.190 nan 0.000 0.450 107 A N 0.189 123.069 122.820 0.099 0.000 1.873 107 A HA -0.232 4.087 4.320 -0.001 0.000 0.218 107 A C 2.465 180.098 177.584 0.082 0.000 1.193 107 A CA 2.714 54.790 52.037 0.066 0.000 0.629 107 A CB -1.007 18.010 19.000 0.029 0.000 0.826 107 A HN 0.631 nan 8.150 nan 0.000 0.447 108 A N -0.691 122.209 122.820 0.134 0.000 1.877 108 A HA 0.121 4.440 4.320 -0.001 0.000 0.216 108 A C 2.508 180.228 177.584 0.227 0.000 1.186 108 A CA 2.115 54.319 52.037 0.278 0.000 0.620 108 A CB -1.599 17.590 19.000 0.314 0.000 0.822 108 A HN 0.871 nan 8.150 nan 0.000 0.443 109 G N 0.134 109.009 108.800 0.125 0.000 2.553 109 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.218 109 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.218 109 G C 1.169 176.016 174.900 -0.089 0.000 1.195 109 G CA 1.281 46.333 45.100 -0.079 0.000 0.779 109 G HN 0.515 nan 8.290 nan 0.000 0.577 110 D N 0.067 120.548 120.400 0.135 0.000 2.218 110 D HA -0.087 4.553 4.640 -0.001 0.000 0.204 110 D C 2.388 178.707 176.300 0.032 0.000 0.976 110 D CA 0.655 54.726 54.000 0.118 0.000 0.853 110 D CB -0.090 40.805 40.800 0.159 0.000 0.939 110 D HN 0.255 nan 8.370 nan 0.000 0.481 111 L N 0.780 122.011 121.223 0.013 0.000 2.056 111 L HA -0.108 4.231 4.340 -0.001 0.000 0.207 111 L C 2.254 179.093 176.870 -0.052 0.000 1.078 111 L CA 1.152 55.941 54.840 -0.085 0.000 0.749 111 L CB -0.412 41.498 42.059 -0.247 0.000 0.901 111 L HN -0.177 nan 8.230 nan 0.000 0.433 112 V N -0.416 119.554 119.914 0.094 0.000 2.407 112 V HA -0.268 3.851 4.120 -0.001 0.000 0.248 112 V C 2.512 178.557 176.094 -0.081 0.000 1.055 112 V CA 1.634 63.966 62.300 0.054 0.000 1.049 112 V CB -0.707 31.116 31.823 -0.001 0.000 0.662 112 V HN 0.489 nan 8.190 nan 0.000 0.455 113 L N 0.026 121.197 121.223 -0.087 0.000 2.046 113 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 113 L C 2.353 179.178 176.870 -0.074 0.000 1.077 113 L CA 1.839 56.611 54.840 -0.115 0.000 0.747 113 L CB -0.475 41.581 42.059 -0.005 0.000 0.896 113 L HN 0.147 nan 8.230 nan 0.000 0.432 114 V N -0.319 119.587 119.914 -0.013 0.000 2.295 114 V HA -0.296 3.823 4.120 -0.001 0.000 0.246 114 V C 2.772 178.754 176.094 -0.187 0.000 1.049 114 V CA 1.799 64.100 62.300 0.001 0.000 1.024 114 V CB -1.248 30.475 31.823 -0.166 0.000 0.648 114 V HN 0.761 nan 8.190 nan 0.000 0.447 115 S N 1.136 116.576 115.700 -0.433 0.000 2.402 115 S HA -0.236 4.234 4.470 -0.001 0.000 0.233 115 S C 2.006 176.550 174.600 -0.093 0.000 1.030 115 S CA 1.598 59.526 58.200 -0.452 0.000 1.003 115 S CB -0.593 62.453 63.200 -0.255 0.000 0.813 115 S HN 0.624 nan 8.310 nan 0.000 0.477 116 A N 1.684 124.423 122.820 -0.135 0.000 1.828 116 A HA 0.136 4.456 4.320 -0.001 0.000 0.215 116 A C 1.905 179.431 177.584 -0.096 0.000 1.203 116 A CA 1.418 53.352 52.037 -0.171 0.000 0.614 116 A CB -1.447 17.328 19.000 -0.375 0.000 0.844 116 A HN 0.532 nan 8.150 nan 0.000 0.445 117 F N -0.485 119.467 119.950 0.002 0.000 2.063 117 F HA -0.335 4.191 4.527 -0.001 0.000 0.298 117 F C 2.544 178.371 175.800 0.045 0.000 1.105 117 F CA 1.987 59.996 58.000 0.015 0.000 1.215 117 F CB -0.613 38.390 39.000 0.005 0.000 0.972 117 F HN 0.477 nan 8.300 nan 0.000 0.483 118 H N 0.388 119.568 119.070 0.184 0.000 2.289 118 H HA -0.165 4.391 4.556 -0.001 0.000 0.296 118 H C 2.085 177.496 175.328 0.140 0.000 1.091 118 H CA 2.264 58.409 56.048 0.162 0.000 1.274 118 H CB -0.448 29.441 29.762 0.210 0.000 1.364 118 H HN 0.202 nan 8.280 nan 0.000 0.490 119 T N 0.952 115.648 114.554 0.237 0.000 2.652 119 T HA -0.132 4.218 4.350 -0.001 0.000 0.267 119 T C 2.385 177.114 174.700 0.048 0.000 1.039 119 T CA 1.729 63.919 62.100 0.150 0.000 1.153 119 T CB -0.661 68.288 68.868 0.135 0.000 0.863 119 T HN 0.153 nan 8.240 nan 0.000 0.428 120 V N 1.619 121.562 119.914 0.048 0.000 2.324 120 V HA -0.213 3.907 4.120 -0.001 0.000 0.250 120 V C 2.594 178.702 176.094 0.024 0.000 1.060 120 V CA 2.190 64.513 62.300 0.037 0.000 1.042 120 V CB -0.701 31.151 31.823 0.049 0.000 0.650 120 V HN 0.485 nan 8.190 nan 0.000 0.450 121 E N 0.209 120.416 120.200 0.011 0.000 2.153 121 E HA -0.208 4.141 4.350 -0.001 0.000 0.194 121 E C 2.121 178.677 176.600 -0.075 0.000 0.988 121 E CA 1.296 57.677 56.400 -0.031 0.000 0.811 121 E CB -0.168 29.497 29.700 -0.059 0.000 0.746 121 E HN 0.562 nan 8.360 nan 0.000 0.466 122 E N 0.116 120.248 120.200 -0.113 0.000 2.107 122 E HA -0.093 4.256 4.350 -0.001 0.000 0.191 122 E C 2.036 178.620 176.600 -0.026 0.000 0.982 122 E CA 1.004 57.351 56.400 -0.088 0.000 0.809 122 E CB -0.462 29.190 29.700 -0.080 0.000 0.756 122 E HN 0.395 nan 8.360 nan 0.000 0.459 123 A N 0.400 123.217 122.820 -0.005 0.000 1.940 123 A HA -0.074 4.245 4.320 -0.001 0.000 0.219 123 A C 1.974 179.562 177.584 0.007 0.000 1.176 123 A CA 2.193 54.236 52.037 0.010 0.000 0.631 123 A CB -0.680 18.334 19.000 0.022 0.000 0.814 123 A HN 0.373 nan 8.150 nan 0.000 0.446 124 G N -1.545 107.255 108.800 -0.000 0.000 2.143 124 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.249 124 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.249 124 G C 0.073 174.977 174.900 0.005 0.000 0.981 124 G CA 0.317 45.417 45.100 -0.000 0.000 0.665 124 G HN 0.677 nan 8.290 nan 0.000 0.528 125 N N 0.759 119.465 118.700 0.010 0.000 2.469 125 N HA 0.235 4.975 4.740 -0.001 0.000 0.239 125 N C 1.390 176.905 175.510 0.008 0.000 1.053 125 N CA -0.090 52.966 53.050 0.010 0.000 0.937 125 N CB 0.325 38.822 38.487 0.016 0.000 1.163 125 N HN 0.219 nan 8.380 nan 0.000 0.509 126 N N 2.923 121.625 118.700 0.004 0.000 2.061 126 N HA -0.175 4.565 4.740 -0.001 0.000 0.193 126 N C 1.130 176.640 175.510 -0.000 0.000 1.030 126 N CA 1.678 54.729 53.050 0.002 0.000 0.856 126 N CB 0.118 38.604 38.487 -0.002 0.000 1.023 126 N HN 0.562 nan 8.380 nan 0.000 0.424 127 K N -0.104 120.293 120.400 -0.005 0.000 2.147 127 K HA 0.012 4.332 4.320 -0.001 0.000 0.205 127 K C 1.906 178.499 176.600 -0.012 0.000 1.049 127 K CA 1.152 57.431 56.287 -0.014 0.000 0.936 127 K CB -0.073 32.415 32.500 -0.019 0.000 0.722 127 K HN 0.200 nan 8.250 nan 0.000 0.446 128 A N 1.269 124.088 122.820 -0.001 0.000 1.930 128 A HA -0.095 4.224 4.320 -0.001 0.000 0.215 128 A C 2.069 179.663 177.584 0.017 0.000 1.176 128 A CA 0.884 52.924 52.037 0.006 0.000 0.632 128 A CB -0.303 18.707 19.000 0.017 0.000 0.819 128 A HN 0.175 nan 8.150 nan 0.000 0.445 129 R N -0.247 120.268 120.500 0.024 0.000 2.073 129 R HA -0.097 4.243 4.340 -0.001 0.000 0.234 129 R C 2.299 178.633 176.300 0.055 0.000 1.134 129 R CA 1.600 57.729 56.100 0.048 0.000 0.952 129 R CB -0.243 30.082 30.300 0.042 0.000 0.850 129 R HN 0.454 nan 8.270 nan 0.000 0.433 130 R N -0.300 120.217 120.500 0.028 0.000 2.148 130 R HA -0.035 4.304 4.340 -0.001 0.000 0.227 130 R C 2.225 178.531 176.300 0.010 0.000 1.103 130 R CA 1.005 57.117 56.100 0.021 0.000 0.983 130 R CB -0.157 30.143 30.300 -0.001 0.000 0.874 130 R HN 0.279 nan 8.270 nan 0.000 0.451 131 A N 1.244 124.060 122.820 -0.007 0.000 1.873 131 A HA -0.066 4.254 4.320 -0.001 0.000 0.215 131 A C 2.344 179.924 177.584 -0.005 0.000 1.186 131 A CA 1.561 53.578 52.037 -0.033 0.000 0.616 131 A CB -0.495 18.478 19.000 -0.045 0.000 0.823 131 A HN 0.357 nan 8.150 nan 0.000 0.442 132 A N -0.625 122.205 122.820 0.018 0.000 1.930 132 A HA 0.036 4.355 4.320 -0.001 0.000 0.217 132 A C 2.109 179.725 177.584 0.054 0.000 1.175 132 A CA 1.632 53.678 52.037 0.014 0.000 0.627 132 A CB -0.529 18.465 19.000 -0.011 0.000 0.815 132 A HN 0.686 nan 8.150 nan 0.000 0.443 133 L N 0.587 121.886 121.223 0.126 0.000 2.056 133 L HA -0.101 4.239 4.340 -0.001 0.000 0.207 133 L C 1.860 178.802 176.870 0.120 0.000 1.078 133 L CA 2.341 57.309 54.840 0.213 0.000 0.749 133 L CB -0.899 41.273 42.059 0.188 0.000 0.901 133 L HN 0.539 nan 8.230 nan 0.000 0.433 134 N N -1.243 117.493 118.700 0.059 0.000 2.364 134 N HA -0.145 4.594 4.740 -0.001 0.000 0.183 134 N C 1.567 177.103 175.510 0.044 0.000 1.022 134 N CA 1.022 54.091 53.050 0.031 0.000 0.883 134 N CB 0.227 38.703 38.487 -0.018 0.000 0.965 134 N HN 0.321 nan 8.380 nan 0.000 0.438 135 V N 1.002 120.948 119.914 0.052 0.000 2.374 135 V HA -0.080 4.040 4.120 -0.001 0.000 0.241 135 V C 2.124 178.256 176.094 0.063 0.000 1.034 135 V CA 0.855 63.197 62.300 0.070 0.000 1.037 135 V CB -0.189 31.673 31.823 0.065 0.000 0.682 135 V HN 0.262 nan 8.190 nan 0.000 0.463 136 I N 1.155 121.758 120.570 0.055 0.000 2.423 136 I HA -0.184 3.985 4.170 -0.001 0.000 0.254 136 I C 2.378 178.552 176.117 0.095 0.000 1.151 136 I CA 1.615 62.950 61.300 0.060 0.000 1.421 136 I CB -0.681 37.360 38.000 0.069 0.000 1.079 136 I HN 0.436 nan 8.210 nan 0.000 0.431 137 G N 0.554 109.413 108.800 0.098 0.000 2.430 137 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.216 137 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.216 137 G C 1.741 176.680 174.900 0.066 0.000 1.146 137 G CA 0.159 45.309 45.100 0.083 0.000 0.793 137 G HN 0.313 nan 8.290 nan 0.000 0.537 138 K N -0.355 120.085 120.400 0.066 0.000 2.116 138 K HA 0.173 4.492 4.320 -0.001 0.000 0.203 138 K C 2.561 179.195 176.600 0.057 0.000 1.052 138 K CA 0.626 56.951 56.287 0.062 0.000 0.952 138 K CB -0.168 32.379 32.500 0.079 0.000 0.729 138 K HN 0.248 nan 8.250 nan 0.000 0.446 139 M N 0.554 120.190 119.600 0.059 0.000 2.086 139 M HA -0.161 4.319 4.480 -0.001 0.000 0.261 139 M C 2.212 178.545 176.300 0.054 0.000 1.067 139 M CA 1.572 56.905 55.300 0.055 0.000 1.116 139 M CB -0.189 32.441 32.600 0.050 0.000 1.348 139 M HN 0.000 nan 8.290 nan 0.000 0.407 140 S N -0.147 115.589 115.700 0.061 0.000 2.383 140 S HA -0.156 4.313 4.470 -0.001 0.000 0.227 140 S C 1.786 176.414 174.600 0.047 0.000 1.026 140 S CA 1.213 59.450 58.200 0.062 0.000 0.981 140 S CB -0.323 62.922 63.200 0.074 0.000 0.818 140 S HN 0.480 nan 8.310 nan 0.000 0.472 141 E N 1.365 121.592 120.200 0.045 0.000 2.047 141 E HA -0.107 4.242 4.350 -0.001 0.000 0.191 141 E C 2.198 178.816 176.600 0.030 0.000 0.987 141 E CA 0.948 57.369 56.400 0.036 0.000 0.799 141 E CB -0.234 29.488 29.700 0.036 0.000 0.752 141 E HN 0.454 nan 8.360 nan 0.000 0.449 142 A N 1.308 124.147 122.820 0.031 0.000 1.933 142 A HA -0.233 4.086 4.320 -0.001 0.000 0.218 142 A C 2.034 179.631 177.584 0.021 0.000 1.175 142 A CA 1.722 53.772 52.037 0.022 0.000 0.628 142 A CB -0.578 18.433 19.000 0.019 0.000 0.814 142 A HN 0.445 nan 8.150 nan 0.000 0.444 143 E N -0.766 119.451 120.200 0.028 0.000 2.204 143 E HA -0.163 4.187 4.350 -0.001 0.000 0.194 143 E C 1.828 178.438 176.600 0.016 0.000 0.989 143 E CA 1.073 57.489 56.400 0.026 0.000 0.824 143 E CB -0.121 29.601 29.700 0.037 0.000 0.756 143 E HN 0.483 nan 8.360 nan 0.000 0.477 144 L N 0.577 121.811 121.223 0.018 0.000 2.023 144 L HA -0.089 4.250 4.340 -0.001 0.000 0.205 144 L C 2.004 178.879 176.870 0.008 0.000 1.073 144 L CA 1.365 56.212 54.840 0.011 0.000 0.745 144 L CB -0.460 41.609 42.059 0.016 0.000 0.900 144 L HN 0.126 nan 8.230 nan 0.000 0.435 145 I N 0.314 120.893 120.570 0.014 0.000 2.335 145 I HA -0.286 3.883 4.170 -0.001 0.000 0.251 145 I C 2.568 178.691 176.117 0.011 0.000 1.129 145 I CA 1.510 62.819 61.300 0.015 0.000 1.402 145 I CB -0.685 37.328 38.000 0.020 0.000 1.069 145 I HN 0.493 nan 8.210 nan 0.000 0.424 146 E N -0.055 120.150 120.200 0.007 0.000 2.150 146 E HA -0.235 4.115 4.350 -0.001 0.000 0.193 146 E C 1.959 178.540 176.600 -0.030 0.000 0.985 146 E CA 0.926 57.328 56.400 0.002 0.000 0.814 146 E CB 0.153 29.858 29.700 0.009 0.000 0.752 146 E HN 0.439 nan 8.360 nan 0.000 0.466 147 Q N -0.035 119.743 119.800 -0.036 0.000 2.212 147 Q HA 0.011 4.351 4.340 -0.001 0.000 0.199 147 Q C 2.286 178.243 176.000 -0.071 0.000 0.950 147 Q CA 0.567 56.327 55.803 -0.072 0.000 0.863 147 Q CB 0.045 28.755 28.738 -0.047 0.000 0.944 147 Q HN 0.411 nan 8.270 nan 0.000 0.465 148 L N 0.958 122.164 121.223 -0.028 0.000 2.376 148 L HA -0.021 4.319 4.340 -0.001 0.000 0.219 148 L C 1.088 177.959 176.870 0.003 0.000 1.133 148 L CA 1.026 55.863 54.840 -0.005 0.000 0.816 148 L CB -0.255 41.811 42.059 0.012 0.000 0.933 148 L HN 0.097 nan 8.230 nan 0.000 0.449 149 S N -1.582 114.112 115.700 -0.011 0.000 2.668 149 S HA 0.204 4.674 4.470 -0.001 0.000 0.244 149 S C 0.999 175.580 174.600 -0.031 0.000 1.140 149 S CA -0.715 57.496 58.200 0.018 0.000 1.134 149 S CB 0.422 63.649 63.200 0.045 0.000 0.954 149 S HN 0.226 nan 8.310 nan 0.000 0.490 150 R N 0.466 120.858 120.500 -0.179 0.000 2.275 150 R HA 0.229 4.569 4.340 -0.001 0.000 0.199 150 R C -0.078 175.851 176.300 -0.619 0.000 0.989 150 R CA 0.892 56.728 56.100 -0.439 0.000 1.016 150 R CB 0.100 29.983 30.300 -0.694 0.000 0.918 150 R HN 0.671 nan 8.270 nan 0.000 0.473 151 Y N -1.090 119.248 120.300 0.062 0.000 2.779 151 Y HA 0.354 4.903 4.550 -0.001 0.000 0.251 151 Y C -0.633 175.434 175.900 0.279 0.000 1.145 151 Y CA -0.754 57.406 58.100 0.101 0.000 1.201 151 Y CB 1.051 39.488 38.460 -0.038 0.000 1.281 151 Y HN -0.259 nan 8.280 nan 0.000 0.563 152 K N 2.594 123.236 120.400 0.403 0.000 2.345 152 K HA 0.339 4.659 4.320 -0.001 0.000 0.255 152 K C -2.915 173.929 176.600 0.406 0.000 0.934 152 K CA -2.094 54.426 56.287 0.388 0.000 0.801 152 K CB 1.769 34.401 32.500 0.220 0.000 1.137 152 K HN -0.195 nan 8.250 nan 0.000 0.424 153 P HA 0.031 nan 4.420 nan 0.000 0.266 153 P C -0.431 176.917 177.300 0.081 0.000 1.215 153 P CA 0.046 63.236 63.100 0.151 0.000 0.763 153 P CB 0.147 31.974 31.700 0.211 0.000 0.806 154 I N 1.058 121.640 120.570 0.019 0.000 2.783 154 I HA 0.570 4.740 4.170 -0.001 0.000 0.312 154 I C 0.589 176.718 176.117 0.021 0.000 0.988 154 I CA -0.883 60.443 61.300 0.042 0.000 1.182 154 I CB 1.586 39.626 38.000 0.067 0.000 1.368 154 I HN 0.217 nan 8.210 nan 0.000 0.511 155 T N 0.045 114.626 114.554 0.046 0.000 2.862 155 T HA 0.313 4.663 4.350 -0.001 0.000 0.276 155 T C 0.751 175.495 174.700 0.073 0.000 0.974 155 T CA -0.607 61.515 62.100 0.038 0.000 0.966 155 T CB 1.521 70.413 68.868 0.040 0.000 1.072 155 T HN 0.706 nan 8.240 nan 0.000 0.538 156 K N 0.086 120.524 120.400 0.063 0.000 2.209 156 K HA -0.053 4.267 4.320 -0.001 0.000 0.204 156 K C 2.093 178.787 176.600 0.156 0.000 1.048 156 K CA 1.234 57.593 56.287 0.119 0.000 0.940 156 K CB -0.421 32.127 32.500 0.079 0.000 0.729 156 K HN 0.668 nan 8.250 nan 0.000 0.451 157 E N 0.619 120.878 120.200 0.099 0.000 2.015 157 E HA -0.118 4.232 4.350 -0.001 0.000 0.191 157 E C 1.618 178.267 176.600 0.083 0.000 0.991 157 E CA 1.641 58.087 56.400 0.077 0.000 0.802 157 E CB -0.028 29.703 29.700 0.052 0.000 0.759 157 E HN 0.353 nan 8.360 nan 0.000 0.447 158 E N -0.717 119.536 120.200 0.088 0.000 2.160 158 E HA -0.241 4.108 4.350 -0.001 0.000 0.195 158 E C 1.899 178.565 176.600 0.109 0.000 0.991 158 E CA 1.050 57.499 56.400 0.082 0.000 0.810 158 E CB -0.299 29.448 29.700 0.080 0.000 0.742 158 E HN 0.312 nan 8.360 nan 0.000 0.466 159 Y N 1.802 122.114 120.300 0.021 0.000 2.089 159 Y HA -0.231 4.319 4.550 -0.001 0.000 0.282 159 Y C 2.002 177.915 175.900 0.022 0.000 1.139 159 Y CA 1.490 59.605 58.100 0.025 0.000 1.123 159 Y CB -0.497 37.987 38.460 0.040 0.000 0.980 159 Y HN -0.083 nan 8.280 nan 0.000 0.493 160 L N 0.019 121.173 121.223 -0.116 0.000 2.013 160 L HA -0.307 4.032 4.340 -0.001 0.000 0.212 160 L C 2.666 179.432 176.870 -0.173 0.000 1.073 160 L CA 1.922 56.626 54.840 -0.226 0.000 0.753 160 L CB -0.668 41.358 42.059 -0.055 0.000 0.890 160 L HN 0.189 nan 8.230 nan 0.000 0.432 161 R N -0.121 120.335 120.500 -0.072 0.000 2.139 161 R HA -0.183 4.156 4.340 -0.001 0.000 0.243 161 R C 2.158 178.425 176.300 -0.055 0.000 1.145 161 R CA 1.395 57.471 56.100 -0.040 0.000 0.976 161 R CB -0.356 29.943 30.300 -0.002 0.000 0.866 161 R HN 0.443 nan 8.270 nan 0.000 0.449 162 I N -0.112 120.404 120.570 -0.091 0.000 2.400 162 I HA -0.177 3.993 4.170 -0.001 0.000 0.248 162 I C 2.393 178.440 176.117 -0.116 0.000 1.109 162 I CA 0.742 61.995 61.300 -0.077 0.000 1.425 162 I CB -0.219 37.752 38.000 -0.049 0.000 1.094 162 I HN 0.038 nan 8.210 nan 0.000 0.425 163 V N -1.071 118.694 119.914 -0.249 0.000 2.379 163 V HA -0.141 3.978 4.120 -0.001 0.000 0.245 163 V C 1.899 177.923 176.094 -0.116 0.000 1.044 163 V CA 1.393 63.557 62.300 -0.225 0.000 1.036 163 V CB -0.983 30.579 31.823 -0.436 0.000 0.664 163 V HN 0.386 nan 8.190 nan 0.000 0.453 164 E N 1.156 121.283 120.200 -0.122 0.000 2.409 164 E HA 0.015 4.365 4.350 -0.001 0.000 0.198 164 E C 2.031 178.623 176.600 -0.014 0.000 1.024 164 E CA 0.991 57.350 56.400 -0.068 0.000 0.861 164 E CB -0.187 29.473 29.700 -0.066 0.000 0.788 164 E HN 0.778 nan 8.360 nan 0.000 0.521 165 G N 2.222 111.017 108.800 -0.008 0.000 2.692 165 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.209 165 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.209 165 G C 1.476 176.401 174.900 0.041 0.000 1.166 165 G CA 0.215 45.332 45.100 0.028 0.000 0.844 165 G HN 0.158 nan 8.290 nan 0.000 0.596 166 K N -0.092 120.327 120.400 0.032 0.000 2.217 166 K HA 0.152 4.471 4.320 -0.001 0.000 0.202 166 K C 2.099 178.750 176.600 0.085 0.000 1.051 166 K CA 1.787 58.105 56.287 0.053 0.000 0.952 166 K CB 0.009 32.536 32.500 0.045 0.000 0.736 166 K HN 0.266 nan 8.250 nan 0.000 0.453 167 S N -0.615 115.140 115.700 0.091 0.000 2.931 167 S HA 0.193 4.663 4.470 -0.001 0.000 0.251 167 S C 1.919 176.650 174.600 0.218 0.000 1.078 167 S CA 0.191 58.498 58.200 0.178 0.000 0.835 167 S CB -0.124 63.194 63.200 0.196 0.000 0.798 167 S HN 0.472 nan 8.310 nan 0.000 0.495 168 G N 1.719 110.582 108.800 0.105 0.000 2.433 168 G HA2 -0.009 3.951 3.960 -0.001 0.000 0.216 168 G HA3 -0.009 3.951 3.960 -0.001 0.000 0.216 168 G C 1.693 176.617 174.900 0.040 0.000 1.186 168 G CA 1.070 46.206 45.100 0.060 0.000 0.779 168 G HN 0.683 nan 8.290 nan 0.000 0.543 169 A N 0.584 123.428 122.820 0.040 0.000 1.909 169 A HA -0.177 4.142 4.320 -0.001 0.000 0.221 169 A C 2.410 180.067 177.584 0.122 0.000 1.223 169 A CA 2.167 54.267 52.037 0.105 0.000 0.658 169 A CB -0.733 18.351 19.000 0.140 0.000 0.831 169 A HN 0.502 nan 8.150 nan 0.000 0.462 170 L N -1.989 119.267 121.223 0.055 0.000 2.046 170 L HA -0.047 4.292 4.340 -0.001 0.000 0.208 170 L C 2.221 179.038 176.870 -0.087 0.000 1.077 170 L CA 1.787 56.605 54.840 -0.037 0.000 0.747 170 L CB -0.755 41.221 42.059 -0.138 0.000 0.896 170 L HN 0.367 nan 8.230 nan 0.000 0.432 171 F N -0.264 119.653 119.950 -0.055 0.000 2.171 171 F HA -0.060 4.466 4.527 -0.001 0.000 0.300 171 F C 2.413 178.173 175.800 -0.067 0.000 1.090 171 F CA 1.412 59.362 58.000 -0.083 0.000 1.293 171 F CB -1.184 37.745 39.000 -0.118 0.000 1.013 171 F HN 0.179 nan 8.300 nan 0.000 0.486 172 G N -0.246 108.587 108.800 0.054 0.000 2.421 172 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.216 172 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.216 172 G C 1.655 176.697 174.900 0.238 0.000 1.171 172 G CA 0.853 45.921 45.100 -0.053 0.000 0.775 172 G HN 0.314 nan 8.290 nan 0.000 0.543 173 L N 1.383 122.768 121.223 0.269 0.000 2.083 173 L HA 0.127 4.467 4.340 -0.001 0.000 0.209 173 L C 3.050 179.978 176.870 0.096 0.000 1.083 173 L CA 2.000 56.953 54.840 0.189 0.000 0.752 173 L CB -0.635 41.494 42.059 0.117 0.000 0.899 173 L HN 0.244 nan 8.230 nan 0.000 0.433 174 A N -0.431 122.428 122.820 0.065 0.000 1.883 174 A HA -0.177 4.142 4.320 -0.001 0.000 0.217 174 A C 2.169 179.804 177.584 0.084 0.000 1.186 174 A CA 2.107 54.175 52.037 0.051 0.000 0.624 174 A CB -0.912 18.094 19.000 0.010 0.000 0.822 174 A HN 0.492 nan 8.150 nan 0.000 0.444 175 L N -0.992 120.298 121.223 0.112 0.000 2.478 175 L HA -0.048 4.292 4.340 -0.001 0.000 0.223 175 L C 2.589 179.475 176.870 0.028 0.000 1.140 175 L CA 1.105 56.011 54.840 0.111 0.000 0.842 175 L CB -0.313 41.858 42.059 0.186 0.000 0.953 175 L HN 0.605 nan 8.230 nan 0.000 0.452 176 Q N 0.426 120.254 119.800 0.047 0.000 2.376 176 Q HA -0.033 4.307 4.340 -0.001 0.000 0.206 176 Q C 2.270 178.218 176.000 -0.087 0.000 0.921 176 Q CA 0.210 56.019 55.803 0.011 0.000 0.911 176 Q CB 0.313 29.115 28.738 0.107 0.000 1.032 176 Q HN 0.486 nan 8.270 nan 0.000 0.510 177 L N 1.748 122.916 121.223 -0.091 0.000 1.997 177 L HA -0.253 4.087 4.340 -0.001 0.000 0.227 177 L C -0.592 176.091 176.870 -0.311 0.000 1.087 177 L CA 2.322 57.091 54.840 -0.118 0.000 0.797 177 L CB -1.619 40.453 42.059 0.022 0.000 0.902 177 L HN 0.323 nan 8.230 nan 0.000 0.441 178 P HA -0.270 nan 4.420 nan 0.000 0.215 178 P C 1.297 178.392 177.300 -0.341 0.000 1.163 178 P CA 2.501 65.078 63.100 -0.871 0.000 0.894 178 P CB -0.113 30.916 31.700 -1.118 0.000 0.791 179 A N -0.151 122.514 122.820 -0.257 0.000 1.940 179 A HA -0.150 4.170 4.320 -0.001 0.000 0.219 179 A C 2.542 180.068 177.584 -0.096 0.000 1.176 179 A CA 1.585 53.536 52.037 -0.144 0.000 0.631 179 A CB -1.589 17.347 19.000 -0.108 0.000 0.814 179 A HN 0.153 nan 8.150 nan 0.000 0.446 180 L N -0.816 120.353 121.223 -0.091 0.000 2.027 180 L HA -0.110 4.229 4.340 -0.001 0.000 0.206 180 L C 2.297 179.149 176.870 -0.029 0.000 1.074 180 L CA 0.909 55.718 54.840 -0.052 0.000 0.745 180 L CB -0.520 41.515 42.059 -0.039 0.000 0.898 180 L HN 0.338 nan 8.230 nan 0.000 0.433 181 L N -0.493 120.717 121.223 -0.021 0.000 2.456 181 L HA -0.110 4.229 4.340 -0.001 0.000 0.224 181 L C 2.127 179.006 176.870 0.015 0.000 1.148 181 L CA 0.528 55.383 54.840 0.024 0.000 0.825 181 L CB -0.333 41.783 42.059 0.095 0.000 0.937 181 L HN 0.296 nan 8.230 nan 0.000 0.450 182 E N -0.202 119.989 120.200 -0.015 0.000 2.452 182 E HA 0.085 4.435 4.350 -0.001 0.000 0.197 182 E C 1.620 178.211 176.600 -0.016 0.000 1.022 182 E CA 0.792 57.183 56.400 -0.014 0.000 0.890 182 E CB 0.791 30.471 29.700 -0.033 0.000 0.918 182 E HN 0.430 nan 8.360 nan 0.000 0.496 183 G N 1.815 110.602 108.800 -0.021 0.000 2.176 183 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.232 183 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.232 183 G C 0.056 174.941 174.900 -0.026 0.000 0.986 183 G CA 0.086 45.174 45.100 -0.019 0.000 0.643 183 G HN 0.294 nan 8.290 nan 0.000 0.522 184 E N 0.056 120.235 120.200 -0.035 0.000 2.313 184 E HA 0.588 4.938 4.350 -0.001 0.000 0.272 184 E C 1.442 178.018 176.600 -0.040 0.000 1.038 184 E CA -0.590 55.787 56.400 -0.037 0.000 0.863 184 E CB 1.324 30.997 29.700 -0.045 0.000 1.060 184 E HN 0.163 nan 8.360 nan 0.000 0.402 185 L N 1.675 122.878 121.223 -0.035 0.000 1.970 185 L HA -0.117 4.223 4.340 -0.001 0.000 0.212 185 L C 1.383 178.233 176.870 -0.034 0.000 1.071 185 L CA 1.347 56.165 54.840 -0.036 0.000 0.751 185 L CB -0.635 41.407 42.059 -0.027 0.000 0.889 185 L HN 0.981 nan 8.230 nan 0.000 0.432 186 G N 0.179 108.963 108.800 -0.027 0.000 2.350 186 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.298 186 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.298 186 G C 0.551 175.466 174.900 0.025 0.000 1.037 186 G CA 0.619 45.709 45.100 -0.016 0.000 1.074 186 G HN 0.536 nan 8.290 nan 0.000 0.511 187 E N -0.608 119.610 120.200 0.031 0.000 2.216 187 E HA -0.061 4.289 4.350 -0.001 0.000 0.192 187 E C 1.665 178.334 176.600 0.116 0.000 0.988 187 E CA 0.687 57.131 56.400 0.073 0.000 0.834 187 E CB 0.046 29.772 29.700 0.042 0.000 0.772 187 E HN 0.558 nan 8.360 nan 0.000 0.479 188 D N 1.287 121.731 120.400 0.073 0.000 2.117 188 D HA -0.131 4.508 4.640 -0.001 0.000 0.197 188 D C 2.175 178.530 176.300 0.092 0.000 0.987 188 D CA 0.820 54.863 54.000 0.072 0.000 0.829 188 D CB -0.100 40.730 40.800 0.050 0.000 0.961 188 D HN 0.162 nan 8.370 nan 0.000 0.460 189 L N 0.040 121.320 121.223 0.095 0.000 2.017 189 L HA -0.228 4.112 4.340 -0.001 0.000 0.208 189 L C 2.559 179.505 176.870 0.128 0.000 1.073 189 L CA 1.083 55.993 54.840 0.116 0.000 0.745 189 L CB -0.594 41.510 42.059 0.076 0.000 0.894 189 L HN 0.053 nan 8.230 nan 0.000 0.432 190 Y N 1.528 121.845 120.300 0.028 0.000 2.040 190 Y HA -0.360 4.189 4.550 -0.001 0.000 0.275 190 Y C 2.350 178.271 175.900 0.034 0.000 1.171 190 Y CA 2.153 60.271 58.100 0.029 0.000 1.123 190 Y CB -0.733 37.736 38.460 0.015 0.000 0.963 190 Y HN 0.244 nan 8.280 nan 0.000 0.493 191 N N -0.167 118.515 118.700 -0.029 0.000 2.137 191 N HA -0.238 4.501 4.740 -0.001 0.000 0.190 191 N C 1.728 177.163 175.510 -0.126 0.000 1.017 191 N CA 1.100 54.079 53.050 -0.119 0.000 0.859 191 N CB -0.375 38.121 38.487 0.015 0.000 1.002 191 N HN 0.325 nan 8.380 nan 0.000 0.428 192 L N 1.341 122.534 121.223 -0.050 0.000 2.017 192 L HA -0.032 4.308 4.340 -0.001 0.000 0.208 192 L C 2.257 179.073 176.870 -0.090 0.000 1.073 192 L CA 1.736 56.550 54.840 -0.043 0.000 0.745 192 L CB -1.132 40.950 42.059 0.038 0.000 0.894 192 L HN 0.105 nan 8.230 nan 0.000 0.432 193 G N -1.099 107.655 108.800 -0.076 0.000 2.421 193 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.216 193 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.216 193 G C 1.568 176.392 174.900 -0.128 0.000 1.171 193 G CA 1.098 46.162 45.100 -0.060 0.000 0.775 193 G HN 0.338 nan 8.290 nan 0.000 0.543 194 V N 1.079 120.843 119.914 -0.249 0.000 2.380 194 V HA -0.233 3.887 4.120 -0.001 0.000 0.251 194 V C 3.131 179.123 176.094 -0.170 0.000 1.063 194 V CA 2.420 64.572 62.300 -0.247 0.000 1.055 194 V CB -0.975 30.629 31.823 -0.365 0.000 0.657 194 V HN 0.405 nan 8.190 nan 0.000 0.455 195 T N 0.089 114.544 114.554 -0.166 0.000 2.777 195 T HA -0.035 4.315 4.350 -0.001 0.000 0.266 195 T C 1.812 176.400 174.700 -0.187 0.000 1.040 195 T CA 1.594 63.604 62.100 -0.151 0.000 1.141 195 T CB -0.232 68.560 68.868 -0.126 0.000 0.868 195 T HN 0.377 nan 8.240 nan 0.000 0.444 196 I N 1.274 121.705 120.570 -0.232 0.000 2.226 196 I HA -0.108 4.062 4.170 -0.001 0.000 0.245 196 I C 2.906 178.745 176.117 -0.464 0.000 1.100 196 I CA 1.322 62.417 61.300 -0.341 0.000 1.374 196 I CB -0.809 36.951 38.000 -0.400 0.000 1.057 196 I HN 0.303 nan 8.210 nan 0.000 0.413 197 G N 0.328 108.854 108.800 -0.456 0.000 2.422 197 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.218 197 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.218 197 G C 1.664 176.512 174.900 -0.087 0.000 1.146 197 G CA 1.359 46.269 45.100 -0.317 0.000 0.769 197 G HN 0.292 nan 8.290 nan 0.000 0.547 198 T N 1.265 115.747 114.554 -0.120 0.000 2.777 198 T HA -0.008 4.342 4.350 -0.001 0.000 0.266 198 T C 2.380 177.003 174.700 -0.129 0.000 1.040 198 T CA 0.825 62.851 62.100 -0.124 0.000 1.141 198 T CB -0.114 68.666 68.868 -0.147 0.000 0.868 198 T HN 0.251 nan 8.240 nan 0.000 0.444 199 I N -0.088 120.397 120.570 -0.143 0.000 2.252 199 I HA -0.158 4.011 4.170 -0.001 0.000 0.245 199 I C 2.247 178.338 176.117 -0.044 0.000 1.102 199 I CA 1.424 62.647 61.300 -0.128 0.000 1.385 199 I CB -0.379 37.531 38.000 -0.150 0.000 1.064 199 I HN 0.251 nan 8.210 nan 0.000 0.414 200 Y N 1.582 121.772 120.300 -0.183 0.000 2.181 200 Y HA -0.354 4.195 4.550 -0.001 0.000 0.288 200 Y C 2.725 178.658 175.900 0.055 0.000 1.146 200 Y CA 1.953 60.003 58.100 -0.083 0.000 1.164 200 Y CB -0.074 38.242 38.460 -0.239 0.000 0.982 200 Y HN 0.116 nan 8.280 nan 0.000 0.515 201 Q N 0.376 120.174 119.800 -0.002 0.000 2.046 201 Q HA -0.180 4.160 4.340 -0.001 0.000 0.200 201 Q C 2.209 178.185 176.000 -0.041 0.000 0.975 201 Q CA 2.253 58.028 55.803 -0.047 0.000 0.836 201 Q CB -0.345 28.407 28.738 0.023 0.000 0.896 201 Q HN 0.601 nan 8.270 nan 0.000 0.428 202 M N -0.813 118.757 119.600 -0.049 0.000 2.149 202 M HA -0.150 4.330 4.480 -0.001 0.000 0.261 202 M C 1.702 178.025 176.300 0.038 0.000 1.064 202 M CA 1.482 56.729 55.300 -0.088 0.000 1.102 202 M CB -0.329 32.004 32.600 -0.445 0.000 1.369 202 M HN 0.300 nan 8.290 nan 0.000 0.408 203 F N 1.022 120.899 119.950 -0.122 0.000 2.186 203 F HA -0.186 4.341 4.527 -0.001 0.000 0.299 203 F C 1.858 177.600 175.800 -0.096 0.000 1.090 203 F CA 1.925 59.871 58.000 -0.090 0.000 1.307 203 F CB -0.389 38.535 39.000 -0.125 0.000 1.019 203 F HN 0.134 nan 8.300 nan 0.000 0.489 204 D N -0.235 119.987 120.400 -0.298 0.000 2.224 204 D HA -0.142 4.498 4.640 -0.001 0.000 0.205 204 D C 1.509 177.700 176.300 -0.183 0.000 0.965 204 D CA 1.231 55.016 54.000 -0.357 0.000 0.852 204 D CB -0.215 40.385 40.800 -0.333 0.000 0.947 204 D HN 0.216 nan 8.370 nan 0.000 0.494 205 D N -0.738 119.630 120.400 -0.054 0.000 2.317 205 D HA 0.038 4.677 4.640 -0.001 0.000 0.211 205 D C 1.832 178.162 176.300 0.050 0.000 0.966 205 D CA 0.380 54.410 54.000 0.051 0.000 0.876 205 D CB 0.177 41.081 40.800 0.173 0.000 0.927 205 D HN 0.382 nan 8.370 nan 0.000 0.519 206 I N -0.145 120.424 120.570 -0.000 0.000 2.585 206 I HA -0.087 4.083 4.170 -0.001 0.000 0.254 206 I C 1.949 178.045 176.117 -0.033 0.000 1.129 206 I CA 0.387 61.693 61.300 0.010 0.000 1.455 206 I CB 0.039 38.066 38.000 0.046 0.000 1.111 206 I HN -0.064 nan 8.210 nan 0.000 0.433 207 M N 0.153 119.628 119.600 -0.208 0.000 2.254 207 M HA -0.159 4.321 4.480 -0.001 0.000 0.265 207 M C 1.777 178.019 176.300 -0.097 0.000 1.066 207 M CA 1.553 56.724 55.300 -0.215 0.000 1.123 207 M CB -1.166 31.175 32.600 -0.431 0.000 1.388 207 M HN 0.172 nan 8.290 nan 0.000 0.425 208 D N -0.206 120.154 120.400 -0.067 0.000 2.269 208 D HA -0.142 4.497 4.640 -0.001 0.000 0.208 208 D C 1.756 178.069 176.300 0.021 0.000 0.963 208 D CA 0.757 54.743 54.000 -0.023 0.000 0.864 208 D CB 0.046 40.841 40.800 -0.010 0.000 0.936 208 D HN 0.250 nan 8.370 nan 0.000 0.505 209 F N 0.475 120.380 119.950 -0.075 0.000 2.179 209 F HA 0.223 4.750 4.527 -0.001 0.000 0.292 209 F C 2.181 177.947 175.800 -0.057 0.000 1.089 209 F CA 1.128 59.091 58.000 -0.062 0.000 1.295 209 F CB -0.294 38.668 39.000 -0.062 0.000 1.041 209 F HN -0.005 nan 8.300 nan 0.000 0.487 210 A N -0.023 122.882 122.820 0.141 0.000 1.969 210 A HA -0.000 4.320 4.320 -0.001 0.000 0.218 210 A C 2.271 179.826 177.584 -0.048 0.000 1.169 210 A CA 1.495 53.565 52.037 0.054 0.000 0.635 210 A CB -1.652 17.390 19.000 0.069 0.000 0.810 210 A HN 0.470 nan 8.150 nan 0.000 0.445 211 G N -1.435 107.329 108.800 -0.059 0.000 2.985 211 G HA2 0.215 4.175 3.960 -0.001 0.000 0.209 211 G HA3 0.215 4.175 3.960 -0.001 0.000 0.209 211 G C 0.687 175.527 174.900 -0.099 0.000 1.165 211 G CA 0.125 45.184 45.100 -0.069 0.000 0.776 211 G HN 0.487 nan 8.290 nan 0.000 0.541 212 M N 1.278 120.783 119.600 -0.159 0.000 2.336 212 M HA 0.029 4.508 4.480 -0.001 0.000 0.371 212 M C 1.001 177.210 176.300 -0.151 0.000 1.542 212 M CA 0.389 55.573 55.300 -0.194 0.000 0.959 212 M CB 0.667 33.051 32.600 -0.361 0.000 2.033 212 M HN 0.060 nan 8.290 nan 0.000 0.472 213 E N 4.693 124.828 120.200 -0.109 0.000 2.075 213 E HA 0.181 4.530 4.350 -0.001 0.000 0.193 213 E C 0.005 176.560 176.600 -0.075 0.000 0.950 213 E CA 0.979 57.331 56.400 -0.080 0.000 0.859 213 E CB 0.253 29.920 29.700 -0.055 0.000 0.846 213 E HN 0.667 nan 8.360 nan 0.000 0.467 214 K N 0.147 120.508 120.400 -0.065 0.000 2.316 214 K HA 0.381 4.701 4.320 -0.001 0.000 0.234 214 K C -0.191 176.370 176.600 -0.065 0.000 1.054 214 K CA -1.060 55.196 56.287 -0.051 0.000 0.879 214 K CB 1.662 34.146 32.500 -0.027 0.000 1.252 214 K HN -0.097 nan 8.250 nan 0.000 0.471 215 I N 0.982 121.525 120.570 -0.045 0.000 2.720 215 I HA 0.122 4.291 4.170 -0.001 0.000 0.287 215 I C 0.436 176.538 176.117 -0.025 0.000 1.090 215 I CA 0.539 61.806 61.300 -0.056 0.000 1.384 215 I CB 0.891 38.887 38.000 -0.005 0.000 1.420 215 I HN 0.647 nan 8.210 nan 0.000 0.575 216 G N 4.868 113.653 108.800 -0.025 0.000 2.594 216 G HA2 0.095 4.055 3.960 -0.001 0.000 0.243 216 G HA3 0.095 4.055 3.960 -0.001 0.000 0.243 216 G C 0.384 175.326 174.900 0.069 0.000 1.229 216 G CA -0.448 44.670 45.100 0.031 0.000 0.843 216 G HN 0.773 nan 8.290 nan 0.000 0.578 217 K N -0.072 120.370 120.400 0.070 0.000 2.525 217 K HA -0.012 4.308 4.320 -0.001 0.000 0.192 217 K C 0.732 177.394 176.600 0.103 0.000 1.029 217 K CA 0.860 57.191 56.287 0.073 0.000 1.029 217 K CB 0.317 32.851 32.500 0.057 0.000 0.814 217 K HN 0.674 nan 8.250 nan 0.000 0.503 218 D N -1.136 119.354 120.400 0.150 0.000 2.462 218 D HA 0.076 4.716 4.640 -0.001 0.000 0.221 218 D C 1.023 177.527 176.300 0.340 0.000 1.173 218 D CA 0.326 54.448 54.000 0.204 0.000 0.831 218 D CB 0.608 41.531 40.800 0.204 0.000 1.001 218 D HN 0.178 nan 8.370 nan 0.000 0.499 219 G N 0.021 108.986 108.800 0.276 0.000 2.253 219 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.251 219 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.251 219 G C -0.011 175.101 174.900 0.353 0.000 0.998 219 G CA 0.237 45.513 45.100 0.294 0.000 0.621 219 G HN 0.315 nan 8.290 nan 0.000 0.524 220 F N 0.652 120.681 119.950 0.133 0.000 2.403 220 F HA 0.722 5.249 4.527 -0.001 0.000 0.326 220 F C 1.317 176.853 175.800 -0.440 0.000 1.099 220 F CA -1.274 56.646 58.000 -0.133 0.000 1.036 220 F CB 0.381 39.428 39.000 0.079 0.000 1.336 220 F HN -0.011 nan 8.300 nan 0.000 0.497 221 L N 1.094 121.988 121.223 -0.547 0.000 2.540 221 L HA -0.000 4.339 4.340 -0.001 0.000 0.276 221 L C 0.096 176.882 176.870 -0.140 0.000 1.212 221 L CA 0.001 54.597 54.840 -0.407 0.000 0.893 221 L CB -0.122 41.723 42.059 -0.357 0.000 1.138 221 L HN 0.495 nan 8.230 nan 0.000 0.491 222 D N 4.597 124.918 120.400 -0.131 0.000 2.597 222 D HA 0.228 4.867 4.640 -0.001 0.000 0.228 222 D C -0.659 175.611 176.300 -0.051 0.000 1.120 222 D CA 0.210 54.171 54.000 -0.064 0.000 1.083 222 D CB -0.212 40.548 40.800 -0.067 0.000 1.116 222 D HN 0.243 nan 8.370 nan 0.000 0.487 223 L N 3.281 124.496 121.223 -0.013 0.000 2.333 223 L HA 0.293 4.633 4.340 -0.001 0.000 0.280 223 L C 1.711 178.594 176.870 0.022 0.000 1.004 223 L CA -0.912 53.938 54.840 0.016 0.000 0.820 223 L CB 1.822 43.914 42.059 0.056 0.000 1.247 223 L HN 0.201 nan 8.230 nan 0.000 0.416 224 K N 1.291 121.703 120.400 0.021 0.000 2.089 224 K HA -0.185 4.135 4.320 -0.001 0.000 0.210 224 K C 0.703 177.318 176.600 0.025 0.000 1.048 224 K CA 1.834 58.134 56.287 0.022 0.000 0.926 224 K CB -0.044 32.470 32.500 0.024 0.000 0.714 224 K HN 0.515 nan 8.250 nan 0.000 0.448 225 N N 0.694 119.416 118.700 0.037 0.000 2.214 225 N HA 0.110 4.850 4.740 -0.001 0.000 0.214 225 N C 0.690 176.217 175.510 0.028 0.000 1.132 225 N CA 0.717 53.789 53.050 0.037 0.000 0.856 225 N CB 1.074 39.600 38.487 0.065 0.000 1.020 225 N HN 0.515 nan 8.380 nan 0.000 0.509 226 G N 1.060 109.875 108.800 0.026 0.000 2.622 226 G HA2 -0.398 3.562 3.960 -0.001 0.000 0.307 226 G HA3 -0.398 3.562 3.960 -0.001 0.000 0.307 226 G C 1.085 176.020 174.900 0.059 0.000 1.226 226 G CA 0.715 45.832 45.100 0.029 0.000 0.997 226 G HN 0.074 nan 8.290 nan 0.000 0.551 227 V N 1.703 121.652 119.914 0.057 0.000 2.594 227 V HA 0.140 4.260 4.120 -0.001 0.000 0.253 227 V C 2.721 178.820 176.094 0.008 0.000 1.069 227 V CA 2.528 64.848 62.300 0.033 0.000 1.082 227 V CB -1.058 30.808 31.823 0.072 0.000 0.680 227 V HN 1.741 nan 8.190 nan 0.000 0.469 228 A N 0.478 123.341 122.820 0.072 0.000 3.046 228 A HA 0.350 4.669 4.320 -0.001 0.000 0.259 228 A C 0.710 178.417 177.584 0.205 0.000 1.843 228 A CA 0.503 52.654 52.037 0.190 0.000 1.451 228 A CB -0.526 18.590 19.000 0.193 0.000 1.025 228 A HN 0.332 nan 8.150 nan 0.000 0.625 229 S N -0.089 115.616 115.700 0.009 0.000 2.498 229 S HA 0.443 4.913 4.470 -0.001 0.000 0.317 229 S C 0.613 175.032 174.600 -0.303 0.000 1.090 229 S CA -0.645 57.530 58.200 -0.042 0.000 1.089 229 S CB 0.185 63.371 63.200 -0.023 0.000 0.997 229 S HN 0.584 nan 8.310 nan 0.000 0.470 230 F N 8.457 128.144 119.950 -0.440 0.000 2.087 230 F HA 0.009 4.536 4.527 -0.001 0.000 0.299 230 F C -0.887 174.653 175.800 -0.433 0.000 1.100 230 F CA 1.707 59.357 58.000 -0.584 0.000 1.226 230 F CB -1.023 37.871 39.000 -0.176 0.000 0.983 230 F HN 0.495 nan 8.300 nan 0.000 0.479 231 P HA -0.155 nan 4.420 nan 0.000 0.217 231 P C 2.203 179.136 177.300 -0.612 0.000 1.151 231 P CA 1.261 63.885 63.100 -0.793 0.000 0.828 231 P CB -0.198 30.970 31.700 -0.886 0.000 0.788 232 L N 0.244 121.178 121.223 -0.483 0.000 1.994 232 L HA -0.114 4.226 4.340 -0.001 0.000 0.208 232 L C 2.613 179.305 176.870 -0.297 0.000 1.071 232 L CA 1.690 56.342 54.840 -0.313 0.000 0.745 232 L CB -1.305 40.629 42.059 -0.208 0.000 0.892 232 L HN -0.240 nan 8.230 nan 0.000 0.431 233 V N -0.925 118.779 119.914 -0.350 0.000 2.255 233 V HA -0.341 3.779 4.120 -0.001 0.000 0.247 233 V C 2.462 178.406 176.094 -0.252 0.000 1.051 233 V CA 2.272 64.393 62.300 -0.297 0.000 1.018 233 V CB -1.256 30.341 31.823 -0.376 0.000 0.641 233 V HN 0.531 nan 8.190 nan 0.000 0.445 234 T N 0.517 114.865 114.554 -0.342 0.000 2.624 234 T HA -0.295 4.055 4.350 -0.001 0.000 0.268 234 T C 2.052 176.628 174.700 -0.207 0.000 1.041 234 T CA 2.110 64.027 62.100 -0.304 0.000 1.159 234 T CB -0.559 68.004 68.868 -0.508 0.000 0.863 234 T HN 0.613 nan 8.240 nan 0.000 0.434 235 A N 1.270 123.988 122.820 -0.169 0.000 1.883 235 A HA -0.079 4.241 4.320 -0.001 0.000 0.217 235 A C 2.362 179.995 177.584 0.081 0.000 1.186 235 A CA 1.805 53.857 52.037 0.025 0.000 0.624 235 A CB -0.714 18.332 19.000 0.077 0.000 0.822 235 A HN 0.503 nan 8.150 nan 0.000 0.444 236 M N -0.992 118.607 119.600 -0.002 0.000 2.279 236 M HA -0.123 4.356 4.480 -0.001 0.000 0.264 236 M C 2.007 178.299 176.300 -0.015 0.000 1.062 236 M CA 1.101 56.407 55.300 0.010 0.000 1.099 236 M CB -0.348 32.216 32.600 -0.060 0.000 1.394 236 M HN 0.382 nan 8.290 nan 0.000 0.426 237 E N 0.961 121.119 120.200 -0.069 0.000 2.028 237 E HA -0.126 4.223 4.350 -0.001 0.000 0.191 237 E C 1.905 178.427 176.600 -0.130 0.000 0.988 237 E CA 1.283 57.635 56.400 -0.081 0.000 0.799 237 E CB -0.069 29.577 29.700 -0.089 0.000 0.755 237 E HN 0.519 nan 8.360 nan 0.000 0.447 238 K N -0.554 119.697 120.400 -0.248 0.000 2.116 238 K HA -0.014 4.306 4.320 -0.001 0.000 0.203 238 K C 0.200 176.448 176.600 -0.586 0.000 1.052 238 K CA 0.561 56.540 56.287 -0.512 0.000 0.952 238 K CB 0.111 32.107 32.500 -0.840 0.000 0.729 238 K HN -0.042 nan 8.250 nan 0.000 0.446 239 F N 0.416 120.424 119.950 0.097 0.000 2.403 239 F HA 0.280 4.807 4.527 -0.001 0.000 0.355 239 F C -2.028 173.804 175.800 0.054 0.000 1.119 239 F CA -2.939 55.150 58.000 0.148 0.000 1.007 239 F CB 1.614 40.864 39.000 0.417 0.000 1.194 239 F HN -0.203 nan 8.300 nan 0.000 0.443 240 P HA -0.106 nan 4.420 nan 0.000 0.221 240 P C 1.042 178.348 177.300 0.009 0.000 1.150 240 P CA 1.308 64.455 63.100 0.079 0.000 0.800 240 P CB 0.284 32.023 31.700 0.064 0.000 0.787 241 E N -0.233 119.931 120.200 -0.060 0.000 2.153 241 E HA -0.155 4.195 4.350 -0.001 0.000 0.194 241 E C 1.995 178.368 176.600 -0.378 0.000 0.988 241 E CA 1.216 57.450 56.400 -0.276 0.000 0.811 241 E CB -0.496 28.904 29.700 -0.498 0.000 0.746 241 E HN 0.213 nan 8.360 nan 0.000 0.466 242 A N 1.709 124.335 122.820 -0.324 0.000 1.872 242 A HA -0.155 4.165 4.320 -0.001 0.000 0.214 242 A C 2.135 179.752 177.584 0.054 0.000 1.187 242 A CA 1.224 53.183 52.037 -0.129 0.000 0.614 242 A CB -0.423 18.683 19.000 0.176 0.000 0.826 242 A HN 0.068 nan 8.150 nan 0.000 0.442 243 R N -0.732 119.814 120.500 0.077 0.000 2.094 243 R HA -0.278 4.061 4.340 -0.001 0.000 0.239 243 R C 2.414 178.809 176.300 0.158 0.000 1.137 243 R CA 2.293 58.472 56.100 0.132 0.000 0.943 243 R CB -0.303 30.052 30.300 0.091 0.000 0.850 243 R HN 0.545 nan 8.270 nan 0.000 0.433 244 Q N 0.384 120.218 119.800 0.056 0.000 2.084 244 Q HA -0.107 4.233 4.340 -0.001 0.000 0.202 244 Q C 2.071 178.066 176.000 -0.007 0.000 0.978 244 Q CA 2.004 57.817 55.803 0.017 0.000 0.844 244 Q CB -0.175 28.545 28.738 -0.031 0.000 0.898 244 Q HN 0.394 nan 8.270 nan 0.000 0.426 245 M N -0.959 118.624 119.600 -0.029 0.000 2.202 245 M HA -0.146 4.334 4.480 -0.001 0.000 0.262 245 M C 1.579 177.881 176.300 0.002 0.000 1.063 245 M CA 1.272 56.540 55.300 -0.053 0.000 1.097 245 M CB -0.233 32.329 32.600 -0.063 0.000 1.382 245 M HN 0.310 nan 8.290 nan 0.000 0.413 246 F N 1.185 121.135 119.950 -0.000 0.000 2.163 246 F HA -0.143 4.383 4.527 -0.001 0.000 0.297 246 F C 1.993 177.796 175.800 0.006 0.000 1.094 246 F CA 1.654 59.721 58.000 0.111 0.000 1.290 246 F CB -0.247 38.881 39.000 0.214 0.000 1.017 246 F HN 0.098 nan 8.300 nan 0.000 0.483 247 E N -0.223 119.945 120.200 -0.053 0.000 2.268 247 E HA -0.162 4.187 4.350 -0.001 0.000 0.195 247 E C 1.281 177.731 176.600 -0.250 0.000 0.995 247 E CA 0.935 57.240 56.400 -0.158 0.000 0.836 247 E CB -0.196 29.503 29.700 -0.002 0.000 0.763 247 E HN 0.447 nan 8.360 nan 0.000 0.491 248 N N 0.499 119.038 118.700 -0.269 0.000 2.336 248 N HA 0.013 4.753 4.740 -0.001 0.000 0.189 248 N C -0.200 175.001 175.510 -0.515 0.000 1.113 248 N CA 0.210 53.076 53.050 -0.307 0.000 0.858 248 N CB 0.538 38.889 38.487 -0.226 0.000 0.970 248 N HN -0.017 nan 8.380 nan 0.000 0.471 249 R N 0.313 120.327 120.500 -0.810 0.000 3.776 249 R HA -0.166 4.173 4.340 -0.001 0.000 0.312 249 R C -0.700 174.693 176.300 -1.511 0.000 1.181 249 R CA 0.326 55.492 56.100 -1.556 0.000 0.836 249 R CB -2.863 26.744 30.300 -1.156 0.000 1.324 249 R HN 0.279 nan 8.270 nan 0.000 0.501 250 D N 0.004 119.905 120.400 -0.832 0.000 2.619 250 D HA 0.137 4.776 4.640 -0.001 0.000 0.224 250 D C 1.176 177.374 176.300 -0.169 0.000 1.133 250 D CA -0.141 53.594 54.000 -0.442 0.000 1.017 250 D CB -0.278 40.383 40.800 -0.232 0.000 1.077 250 D HN 0.356 nan 8.370 nan 0.000 0.503 251 W N 1.195 122.472 121.300 -0.037 0.000 2.318 251 W HA -0.237 4.423 4.660 0.000 0.000 0.313 251 W C 2.497 179.031 176.519 0.025 0.000 1.221 251 W CA 0.265 57.614 57.345 0.007 0.000 1.266 251 W CB -0.370 29.076 29.460 -0.023 0.000 1.150 251 W HN 0.212 nan 8.180 nan 0.000 0.496 252 S N 0.508 116.341 115.700 0.223 0.000 2.359 252 S HA -0.171 4.298 4.470 -0.001 0.000 0.224 252 S C 2.036 176.710 174.600 0.123 0.000 1.035 252 S CA 1.584 59.865 58.200 0.135 0.000 1.018 252 S CB -1.164 62.079 63.200 0.070 0.000 0.876 252 S HN 0.476 nan 8.310 nan 0.000 0.448 253 G N 1.031 109.884 108.800 0.089 0.000 2.422 253 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.218 253 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.218 253 G C 1.371 176.367 174.900 0.160 0.000 1.140 253 G CA 0.577 45.729 45.100 0.085 0.000 0.775 253 G HN 0.391 nan 8.290 nan 0.000 0.545 254 L N 0.182 121.528 121.223 0.205 0.000 2.109 254 L HA 0.131 4.471 4.340 -0.001 0.000 0.207 254 L C 2.679 179.743 176.870 0.323 0.000 1.086 254 L CA 1.343 56.360 54.840 0.295 0.000 0.760 254 L CB -0.270 42.036 42.059 0.411 0.000 0.910 254 L HN 0.061 nan 8.230 nan 0.000 0.437 255 M N -0.668 119.096 119.600 0.273 0.000 2.077 255 M HA -0.116 4.363 4.480 -0.001 0.000 0.261 255 M C 2.526 178.932 176.300 0.176 0.000 1.070 255 M CA 1.887 57.322 55.300 0.225 0.000 1.125 255 M CB -1.625 31.065 32.600 0.150 0.000 1.339 255 M HN 0.543 nan 8.290 nan 0.000 0.409 256 S N -0.244 115.547 115.700 0.150 0.000 2.447 256 S HA -0.129 4.341 4.470 -0.001 0.000 0.233 256 S C 1.835 176.501 174.600 0.110 0.000 1.006 256 S CA 0.731 58.994 58.200 0.105 0.000 0.957 256 S CB -0.976 62.277 63.200 0.087 0.000 0.773 256 S HN 0.412 nan 8.310 nan 0.000 0.507 257 F N 1.709 121.670 119.950 0.017 0.000 2.293 257 F HA 0.338 4.864 4.527 -0.000 0.000 0.297 257 F C 2.140 177.919 175.800 -0.036 0.000 1.089 257 F CA 0.749 58.730 58.000 -0.032 0.000 1.377 257 F CB -0.260 38.725 39.000 -0.025 0.000 1.051 257 F HN 0.112 nan 8.300 nan 0.000 0.511 258 M N -0.697 118.934 119.600 0.051 0.000 2.200 258 M HA -0.095 4.384 4.480 -0.001 0.000 0.265 258 M C 2.181 178.432 176.300 -0.081 0.000 1.066 258 M CA 1.026 56.312 55.300 -0.024 0.000 1.127 258 M CB -0.290 32.377 32.600 0.111 0.000 1.379 258 M HN -0.081 nan 8.290 nan 0.000 0.420 259 R N 0.377 120.860 120.500 -0.028 0.000 2.090 259 R HA -0.093 4.247 4.340 -0.001 0.000 0.228 259 R C 1.913 178.153 176.300 -0.099 0.000 1.110 259 R CA 1.210 57.290 56.100 -0.032 0.000 0.973 259 R CB -0.545 29.759 30.300 0.007 0.000 0.869 259 R HN 0.521 nan 8.270 nan 0.000 0.440 260 E N 0.711 120.817 120.200 -0.158 0.000 2.058 260 E HA -0.182 4.167 4.350 -0.001 0.000 0.194 260 E C 0.909 177.350 176.600 -0.265 0.000 0.997 260 E CA 1.289 57.564 56.400 -0.209 0.000 0.801 260 E CB 0.233 29.773 29.700 -0.267 0.000 0.746 260 E HN -0.018 nan 8.360 nan 0.000 0.450 261 K N -0.568 119.593 120.400 -0.398 0.000 2.444 261 K HA 0.085 4.405 4.320 -0.001 0.000 0.193 261 K C 0.703 177.218 176.600 -0.141 0.000 1.024 261 K CA 0.696 56.792 56.287 -0.318 0.000 1.077 261 K CB 0.470 32.666 32.500 -0.508 0.000 0.833 261 K HN 0.309 nan 8.250 nan 0.000 0.517 262 G N 2.828 111.552 108.800 -0.128 0.000 2.366 262 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.299 262 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.299 262 G C 0.793 175.648 174.900 -0.075 0.000 1.020 262 G CA 0.086 45.140 45.100 -0.076 0.000 1.026 262 G HN 0.217 nan 8.290 nan 0.000 0.512 263 I N -0.617 119.895 120.570 -0.095 0.000 2.286 263 I HA -0.118 4.052 4.170 -0.001 0.000 0.248 263 I C 2.696 178.695 176.117 -0.195 0.000 1.115 263 I CA 1.464 62.685 61.300 -0.132 0.000 1.392 263 I CB -0.811 37.102 38.000 -0.146 0.000 1.065 263 I HN 0.428 nan 8.210 nan 0.000 0.418 264 L N 0.957 122.076 121.223 -0.172 0.000 2.201 264 L HA -0.164 4.176 4.340 -0.001 0.000 0.212 264 L C 2.181 178.999 176.870 -0.087 0.000 1.105 264 L CA 1.738 56.478 54.840 -0.165 0.000 0.775 264 L CB -0.505 41.514 42.059 -0.066 0.000 0.913 264 L HN 0.024 nan 8.230 nan 0.000 0.440 265 K N -0.303 120.061 120.400 -0.060 0.000 2.076 265 K HA -0.018 4.302 4.320 -0.001 0.000 0.204 265 K C 1.975 178.560 176.600 -0.025 0.000 1.051 265 K CA 1.213 57.484 56.287 -0.026 0.000 0.949 265 K CB -0.311 32.177 32.500 -0.020 0.000 0.726 265 K HN 0.319 nan 8.250 nan 0.000 0.443 266 E N 0.101 120.270 120.200 -0.052 0.000 2.110 266 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 266 E C 1.891 178.478 176.600 -0.021 0.000 0.988 266 E CA 1.297 57.672 56.400 -0.041 0.000 0.804 266 E CB -0.180 29.479 29.700 -0.068 0.000 0.745 266 E HN 0.268 nan 8.360 nan 0.000 0.458 267 C N 1.015 120.261 119.300 -0.089 0.000 2.425 267 C HA -0.083 4.377 4.460 -0.001 0.000 0.277 267 C C 2.322 177.430 174.990 0.196 0.000 1.280 267 C CA 0.515 59.525 59.018 -0.014 0.000 1.744 267 C CB -0.740 26.785 27.740 -0.358 0.000 1.989 267 C HN 0.447 nan 8.230 nan 0.000 0.491 268 E N 0.470 120.726 120.200 0.095 0.000 2.152 268 E HA -0.141 4.209 4.350 -0.001 0.000 0.192 268 E C 2.043 178.696 176.600 0.088 0.000 0.983 268 E CA 0.693 57.159 56.400 0.110 0.000 0.818 268 E CB -0.134 29.611 29.700 0.074 0.000 0.758 268 E HN 0.624 nan 8.360 nan 0.000 0.467 269 E N 0.148 120.387 120.200 0.065 0.000 2.170 269 E HA -0.036 4.314 4.350 -0.001 0.000 0.191 269 E C 2.017 178.650 176.600 0.056 0.000 0.981 269 E CA 0.807 57.234 56.400 0.046 0.000 0.830 269 E CB -0.061 29.655 29.700 0.026 0.000 0.775 269 E HN 0.138 nan 8.360 nan 0.000 0.470 270 T N 1.730 116.341 114.554 0.094 0.000 2.962 270 T HA -0.084 4.265 4.350 -0.001 0.000 0.270 270 T C 1.792 176.540 174.700 0.079 0.000 1.088 270 T CA 0.463 62.628 62.100 0.108 0.000 1.127 270 T CB -0.024 68.967 68.868 0.206 0.000 0.883 270 T HN -0.005 nan 8.240 nan 0.000 0.493 271 L N 0.880 122.158 121.223 0.092 0.000 2.127 271 L HA 0.156 4.496 4.340 -0.001 0.000 0.203 271 L C 2.136 179.004 176.870 -0.005 0.000 1.080 271 L CA 1.543 56.400 54.840 0.029 0.000 0.768 271 L CB -0.341 41.766 42.059 0.081 0.000 0.924 271 L HN -0.130 nan 8.230 nan 0.000 0.444 272 K N -0.317 120.089 120.400 0.010 0.000 2.044 272 K HA -0.140 4.180 4.320 -0.001 0.000 0.210 272 K C 2.078 178.662 176.600 -0.028 0.000 1.049 272 K CA 1.775 58.054 56.287 -0.014 0.000 0.927 272 K CB -1.119 31.379 32.500 -0.002 0.000 0.713 272 K HN 0.274 nan 8.250 nan 0.000 0.443 273 V N 2.286 122.191 119.914 -0.015 0.000 2.255 273 V HA -0.256 3.864 4.120 -0.001 0.000 0.247 273 V C 2.584 178.654 176.094 -0.039 0.000 1.051 273 V CA 1.706 63.993 62.300 -0.022 0.000 1.018 273 V CB -0.613 31.205 31.823 -0.009 0.000 0.641 273 V HN 0.209 nan 8.190 nan 0.000 0.445 274 L N -0.391 120.806 121.223 -0.044 0.000 2.042 274 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 274 L C 2.476 179.294 176.870 -0.087 0.000 1.076 274 L CA 1.336 56.136 54.840 -0.067 0.000 0.749 274 L CB -0.756 41.253 42.059 -0.083 0.000 0.893 274 L HN 0.223 nan 8.230 nan 0.000 0.432 275 V N -0.236 119.625 119.914 -0.090 0.000 2.307 275 V HA -0.264 3.856 4.120 -0.001 0.000 0.245 275 V C 2.494 178.525 176.094 -0.104 0.000 1.045 275 V CA 1.695 63.928 62.300 -0.112 0.000 1.024 275 V CB -0.509 31.243 31.823 -0.119 0.000 0.651 275 V HN 0.404 nan 8.190 nan 0.000 0.449 276 K N 0.334 120.686 120.400 -0.080 0.000 1.991 276 K HA -0.245 4.074 4.320 -0.001 0.000 0.212 276 K C 2.229 178.785 176.600 -0.073 0.000 1.049 276 K CA 1.791 58.036 56.287 -0.071 0.000 0.932 276 K CB -0.532 31.938 32.500 -0.051 0.000 0.717 276 K HN 0.397 nan 8.250 nan 0.000 0.441 277 N N 1.284 119.945 118.700 -0.064 0.000 2.091 277 N HA -0.175 4.565 4.740 -0.001 0.000 0.193 277 N C 1.710 177.172 175.510 -0.079 0.000 1.021 277 N CA 1.485 54.499 53.050 -0.060 0.000 0.862 277 N CB -0.106 38.350 38.487 -0.051 0.000 1.018 277 N HN -0.032 nan 8.380 nan 0.000 0.429 278 V N 1.658 121.510 119.914 -0.103 0.000 2.407 278 V HA -0.206 3.914 4.120 -0.001 0.000 0.248 278 V C 2.515 178.510 176.094 -0.165 0.000 1.055 278 V CA 1.003 63.220 62.300 -0.138 0.000 1.049 278 V CB -0.337 31.385 31.823 -0.168 0.000 0.662 278 V HN 0.282 nan 8.190 nan 0.000 0.455 279 I N -0.266 120.216 120.570 -0.146 0.000 2.133 279 I HA -0.197 3.973 4.170 -0.001 0.000 0.238 279 I C 2.375 178.427 176.117 -0.109 0.000 1.074 279 I CA 1.818 63.031 61.300 -0.146 0.000 1.342 279 I CB -0.927 37.005 38.000 -0.114 0.000 1.053 279 I HN 0.242 nan 8.210 nan 0.000 0.404 280 I N 0.911 121.435 120.570 -0.077 0.000 2.069 280 I HA -0.328 3.842 4.170 -0.001 0.000 0.237 280 I C 2.272 178.366 176.117 -0.038 0.000 1.053 280 I CA 1.730 63.001 61.300 -0.048 0.000 1.311 280 I CB -0.582 37.396 38.000 -0.037 0.000 1.030 280 I HN 0.285 nan 8.210 nan 0.000 0.398 281 E N 0.553 120.728 120.200 -0.041 0.000 2.472 281 E HA -0.060 4.289 4.350 -0.001 0.000 0.200 281 E C -0.118 176.479 176.600 -0.004 0.000 1.046 281 E CA 0.421 56.811 56.400 -0.016 0.000 0.871 281 E CB -0.072 29.617 29.700 -0.017 0.000 0.806 281 E HN 0.465 nan 8.360 nan 0.000 0.533 282 N N 0.088 118.747 118.700 -0.068 0.000 2.675 282 N HA 0.020 4.759 4.740 -0.001 0.000 0.254 282 N C -0.186 175.193 175.510 -0.217 0.000 1.224 282 N CA -0.001 52.972 53.050 -0.129 0.000 0.777 282 N CB 1.646 39.936 38.487 -0.329 0.000 1.256 282 N HN -0.136 nan 8.380 nan 0.000 0.531 283 S N 1.188 116.876 115.700 -0.021 0.000 2.382 283 S HA -0.083 4.386 4.470 -0.001 0.000 0.228 283 S C 1.393 175.999 174.600 0.009 0.000 1.027 283 S CA 0.758 58.956 58.200 -0.003 0.000 0.991 283 S CB -0.083 63.157 63.200 0.067 0.000 0.823 283 S HN 0.730 nan 8.310 nan 0.000 0.469 284 W N 1.069 122.361 121.300 -0.013 0.000 3.124 284 W HA 0.202 4.861 4.660 -0.001 0.000 0.248 284 W C 0.113 176.624 176.519 -0.013 0.000 1.323 284 W CA -0.056 57.284 57.345 -0.009 0.000 1.450 284 W CB -0.989 28.468 29.460 -0.005 0.000 1.108 284 W HN 0.307 nan 8.180 nan 0.000 0.717 285 L N 0.969 121.962 121.223 -0.382 0.000 3.298 285 L HA 0.220 4.559 4.340 -0.001 0.000 0.296 285 L C 2.052 178.783 176.870 -0.232 0.000 1.237 285 L CA -0.474 54.115 54.840 -0.419 0.000 1.038 285 L CB -0.024 41.607 42.059 -0.713 0.000 1.423 285 L HN -0.290 nan 8.230 nan 0.000 0.605 286 R N 0.556 120.970 120.500 -0.143 0.000 2.211 286 R HA -0.122 4.217 4.340 -0.001 0.000 0.240 286 R C 0.508 176.757 176.300 -0.085 0.000 1.144 286 R CA 0.962 57.004 56.100 -0.097 0.000 0.992 286 R CB -0.537 29.733 30.300 -0.050 0.000 0.869 286 R HN 0.390 nan 8.270 nan 0.000 0.462 287 D N 0.000 120.354 120.400 -0.077 0.000 6.856 287 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 287 D CA 0.000 53.965 54.000 -0.059 0.000 0.868 287 D CB 0.000 40.784 40.800 -0.026 0.000 0.688 287 D HN 0.000 nan 8.370 nan 0.000 0.683