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 3db9_1_A DATA FIRST_RESID 11 DATA SEQUENCE TDAEAARKAR ATYRDGLVAP TSGIAPGFTQ ANMIVLPRDW AFDFLLYAQR DATA SEQUENCE NPKPCPVLDV SDPGSPTTLL APGADLRTDL PLYRIWRDGK LAEETADATS DATA SEQUENCE AWAERDDLVA FLIGXXXXXX TPMVEAGIXX XXXXXXSNVP MYLTNRPCRP DATA SEQUENCE AGRLKGNMVV SMRPIPASRV ADAATISGRX XXXXXXPVHV GAPEQIGISD DATA SEQUENCE LSKPDFGDAV RIEPGEVPVF WACGVTPQAA VMASGVPFAI THAPGHMFIT DATA SEQUENCE DIPDTA 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.799 174.700 0.166 0.000 1.109 11 T CA 0.000 62.154 62.100 0.090 0.000 1.349 11 T CB 0.000 68.895 68.868 0.045 0.000 0.612 12 D N 1.394 121.856 120.400 0.104 0.000 2.382 12 D HA -0.275 4.366 4.640 0.001 0.000 0.163 12 D C 0.833 177.187 176.300 0.090 0.000 1.469 12 D CA 1.784 55.831 54.000 0.078 0.000 1.338 12 D CB -1.683 39.154 40.800 0.062 0.000 1.241 12 D HN 2.090 nan 8.370 nan 0.000 0.441 13 A N 1.318 124.255 122.820 0.196 0.000 2.312 13 A HA -0.091 4.229 4.320 0.001 0.000 0.286 13 A C 0.102 177.661 177.584 -0.042 0.000 1.425 13 A CA 2.485 54.639 52.037 0.195 0.000 0.748 13 A CB -1.527 17.577 19.000 0.175 0.000 1.126 13 A HN 0.587 nan 8.150 nan 0.000 0.368 14 E N -2.296 117.789 120.200 -0.191 0.000 2.500 14 E HA 0.508 4.859 4.350 0.001 0.000 0.288 14 E C 0.090 176.556 176.600 -0.224 0.000 1.147 14 E CA -0.397 55.876 56.400 -0.212 0.000 0.916 14 E CB 0.257 29.899 29.700 -0.096 0.000 1.181 14 E HN 2.076 nan 8.360 nan 0.000 0.433 15 A N 0.539 123.223 122.820 -0.227 0.000 3.608 15 A HA -0.180 4.140 4.320 0.001 0.000 0.217 15 A C 1.549 178.967 177.584 -0.278 0.000 0.952 15 A CA 1.269 53.183 52.037 -0.204 0.000 1.888 15 A CB -1.962 16.951 19.000 -0.144 0.000 0.770 15 A HN 1.199 nan 8.150 nan 0.000 0.721 16 A N 0.551 123.090 122.820 -0.470 0.000 2.014 16 A HA 0.140 4.460 4.320 0.001 0.000 0.218 16 A C 1.795 179.211 177.584 -0.281 0.000 1.163 16 A CA 1.912 53.685 52.037 -0.441 0.000 0.652 16 A CB -0.476 18.091 19.000 -0.722 0.000 0.808 16 A HN 1.320 nan 8.150 nan 0.000 0.449 17 R N -0.553 119.802 120.500 -0.241 0.000 2.313 17 R HA 0.170 4.510 4.340 0.001 0.000 0.199 17 R C 1.520 177.746 176.300 -0.123 0.000 0.958 17 R CA 1.262 57.274 56.100 -0.146 0.000 1.047 17 R CB -0.189 30.044 30.300 -0.112 0.000 0.955 17 R HN 0.376 nan 8.270 nan 0.000 0.481 18 K N -0.140 120.169 120.400 -0.152 0.000 2.308 18 K HA 0.186 4.507 4.320 0.001 0.000 0.197 18 K C 1.726 178.215 176.600 -0.185 0.000 1.049 18 K CA 0.705 56.907 56.287 -0.141 0.000 0.991 18 K CB 0.192 32.615 32.500 -0.129 0.000 0.836 18 K HN 0.248 nan 8.250 nan 0.000 0.500 19 A N 1.062 123.756 122.820 -0.209 0.000 1.898 19 A HA -0.055 4.265 4.320 0.001 0.000 0.214 19 A C 1.997 179.325 177.584 -0.427 0.000 1.183 19 A CA 0.888 52.726 52.037 -0.333 0.000 0.622 19 A CB -0.301 18.588 19.000 -0.185 0.000 0.824 19 A HN 0.172 nan 8.150 nan 0.000 0.444 20 R N -0.304 120.127 120.500 -0.115 0.000 2.105 20 R HA -0.125 4.216 4.340 0.001 0.000 0.239 20 R C 2.339 178.645 176.300 0.011 0.000 1.135 20 R CA 1.364 57.520 56.100 0.093 0.000 0.967 20 R CB -0.412 29.940 30.300 0.086 0.000 0.861 20 R HN 0.519 nan 8.270 nan 0.000 0.442 21 A N 0.054 122.826 122.820 -0.079 0.000 1.933 21 A HA -0.177 4.143 4.320 0.001 0.000 0.218 21 A C 2.149 179.669 177.584 -0.107 0.000 1.175 21 A CA 2.002 53.999 52.037 -0.067 0.000 0.628 21 A CB -0.893 18.061 19.000 -0.076 0.000 0.814 21 A HN 0.543 nan 8.150 nan 0.000 0.444 22 T N -3.838 110.567 114.554 -0.248 0.000 2.951 22 T HA -0.117 4.234 4.350 0.001 0.000 0.268 22 T C 1.581 176.167 174.700 -0.190 0.000 1.073 22 T CA 1.314 63.254 62.100 -0.267 0.000 1.134 22 T CB -0.536 68.088 68.868 -0.408 0.000 0.884 22 T HN 0.438 nan 8.240 nan 0.000 0.479 23 Y N 1.390 121.706 120.300 0.028 0.000 2.516 23 Y HA 0.357 4.907 4.550 0.000 0.000 0.291 23 Y C 2.707 178.643 175.900 0.060 0.000 1.131 23 Y CA -0.633 57.496 58.100 0.048 0.000 1.281 23 Y CB -0.446 38.053 38.460 0.064 0.000 1.013 23 Y HN 0.160 nan 8.280 nan 0.000 0.554 24 R N 0.185 120.779 120.500 0.155 0.000 2.066 24 R HA -0.136 4.204 4.340 0.001 0.000 0.232 24 R C 1.509 177.856 176.300 0.079 0.000 1.131 24 R CA 1.694 57.860 56.100 0.109 0.000 0.955 24 R CB -0.310 30.029 30.300 0.064 0.000 0.851 24 R HN 0.257 nan 8.270 nan 0.000 0.432 25 D N -1.000 119.430 120.400 0.050 0.000 2.158 25 D HA -0.088 4.553 4.640 0.001 0.000 0.197 25 D C 0.780 177.114 176.300 0.056 0.000 0.995 25 D CA 1.850 55.871 54.000 0.035 0.000 0.846 25 D CB 0.001 40.807 40.800 0.011 0.000 0.941 25 D HN 0.513 nan 8.370 nan 0.000 0.456 26 G N -0.376 108.480 108.800 0.093 0.000 2.468 26 G HA2 -0.165 3.795 3.960 0.001 0.000 0.143 26 G HA3 -0.165 3.795 3.960 0.001 0.000 0.143 26 G C -0.315 174.653 174.900 0.113 0.000 1.065 26 G CA -0.276 44.889 45.100 0.108 0.000 0.776 26 G HN 0.314 nan 8.290 nan 0.000 0.486 27 L N 2.403 123.725 121.223 0.166 0.000 2.475 27 L HA 0.557 4.897 4.340 0.001 0.000 0.253 27 L C 1.095 178.120 176.870 0.258 0.000 1.137 27 L CA -0.551 54.387 54.840 0.162 0.000 1.058 27 L CB 0.329 42.444 42.059 0.094 0.000 1.382 27 L HN 0.492 nan 8.230 nan 0.000 0.416 28 V N 2.200 122.208 119.914 0.157 0.000 2.814 28 V HA 0.619 4.739 4.120 0.001 0.000 0.307 28 V C 0.309 176.520 176.094 0.196 0.000 1.089 28 V CA 0.325 62.694 62.300 0.116 0.000 1.212 28 V CB 0.294 32.123 31.823 0.010 0.000 0.912 28 V HN 0.969 nan 8.190 nan 0.000 0.497 29 A N 3.967 126.962 122.820 0.291 0.000 2.583 29 A HA 0.663 4.984 4.320 0.001 0.000 0.300 29 A C -3.289 174.343 177.584 0.080 0.000 0.966 29 A CA -0.964 51.228 52.037 0.259 0.000 0.673 29 A CB 0.170 19.301 19.000 0.218 0.000 1.297 29 A HN 0.714 nan 8.150 nan 0.000 0.418 30 P HA 0.251 nan 4.420 nan 0.000 0.271 30 P C 1.006 178.197 177.300 -0.181 0.000 1.233 30 P CA 0.695 63.547 63.100 -0.414 0.000 0.789 30 P CB 0.503 32.046 31.700 -0.262 0.000 0.951 31 T N -3.958 110.470 114.554 -0.209 0.000 3.086 31 T HA 0.077 4.428 4.350 0.001 0.000 0.250 31 T C 0.446 175.111 174.700 -0.059 0.000 1.074 31 T CA -0.309 61.744 62.100 -0.079 0.000 0.988 31 T CB -0.777 68.027 68.868 -0.106 0.000 0.988 31 T HN 0.390 nan 8.240 nan 0.000 0.530 32 S N 1.062 116.711 115.700 -0.085 0.000 2.546 32 S HA 0.424 4.894 4.470 0.001 0.000 0.290 32 S C 1.792 176.373 174.600 -0.032 0.000 1.290 32 S CA -0.052 58.111 58.200 -0.062 0.000 1.069 32 S CB 0.152 63.311 63.200 -0.068 0.000 0.846 32 S HN 1.116 nan 8.310 nan 0.000 0.495 33 G N 2.211 110.995 108.800 -0.026 0.000 2.302 33 G HA2 -0.287 3.674 3.960 0.001 0.000 0.263 33 G HA3 -0.287 3.674 3.960 0.001 0.000 0.263 33 G C 0.304 175.206 174.900 0.004 0.000 0.995 33 G CA 0.370 45.463 45.100 -0.012 0.000 0.622 33 G HN 0.729 nan 8.290 nan 0.000 0.538 34 I N 1.208 121.783 120.570 0.009 0.000 3.112 34 I HA 0.356 4.526 4.170 0.001 0.000 0.284 34 I C 1.990 178.127 176.117 0.034 0.000 1.227 34 I CA 0.561 61.872 61.300 0.019 0.000 1.369 34 I CB -0.726 37.298 38.000 0.039 0.000 1.376 34 I HN 1.392 nan 8.210 nan 0.000 0.608 35 A N 3.881 126.719 122.820 0.030 0.000 2.384 35 A HA -0.154 4.167 4.320 0.001 0.000 0.290 35 A C -1.672 176.036 177.584 0.208 0.000 1.420 35 A CA -0.073 52.013 52.037 0.081 0.000 0.821 35 A CB -2.109 16.878 19.000 -0.022 0.000 1.034 35 A HN 0.648 nan 8.150 nan 0.000 0.384 36 P HA 0.248 nan 4.420 nan 0.000 0.262 36 P C 1.132 178.477 177.300 0.075 0.000 1.182 36 P CA 1.531 64.678 63.100 0.078 0.000 0.761 36 P CB 0.714 32.434 31.700 0.032 0.000 0.795 37 G N 2.099 110.879 108.800 -0.032 0.000 2.278 37 G HA2 -0.193 3.767 3.960 0.001 0.000 0.210 37 G HA3 -0.193 3.767 3.960 0.001 0.000 0.210 37 G C -0.315 174.323 174.900 -0.437 0.000 1.000 37 G CA -0.529 44.427 45.100 -0.241 0.000 0.635 37 G HN 0.432 nan 8.290 nan 0.000 0.495 38 F N 2.521 122.446 119.950 -0.042 0.000 2.421 38 F HA 0.622 5.149 4.527 0.000 0.000 0.337 38 F C 1.175 176.944 175.800 -0.053 0.000 1.105 38 F CA -0.395 57.577 58.000 -0.047 0.000 1.049 38 F CB 1.567 40.531 39.000 -0.059 0.000 1.139 38 F HN -0.072 nan 8.300 nan 0.000 0.479 39 T N 2.477 117.079 114.554 0.079 0.000 2.939 39 T HA 0.008 4.358 4.350 0.001 0.000 0.319 39 T C -0.292 174.427 174.700 0.031 0.000 1.082 39 T CA 0.208 62.332 62.100 0.041 0.000 1.133 39 T CB 0.296 69.191 68.868 0.046 0.000 1.019 39 T HN 0.566 nan 8.240 nan 0.000 0.548 40 Q N 0.242 120.047 119.800 0.009 0.000 2.347 40 Q HA 0.626 4.966 4.340 0.001 0.000 0.271 40 Q C -1.380 174.630 176.000 0.016 0.000 1.064 40 Q CA -0.774 55.020 55.803 -0.014 0.000 0.800 40 Q CB 1.709 30.425 28.738 -0.036 0.000 1.304 40 Q HN 0.813 nan 8.270 nan 0.000 0.438 41 A N 2.935 125.791 122.820 0.060 0.000 2.435 41 A HA 0.774 5.094 4.320 0.001 0.000 0.296 41 A C -1.208 176.412 177.584 0.060 0.000 1.147 41 A CA -0.807 51.289 52.037 0.099 0.000 0.775 41 A CB 1.405 20.523 19.000 0.197 0.000 1.340 41 A HN 0.801 nan 8.150 nan 0.000 0.427 42 N N -0.239 118.510 118.700 0.082 0.000 2.476 42 N HA 0.677 5.418 4.740 0.001 0.000 0.276 42 N C -0.689 175.027 175.510 0.343 0.000 1.204 42 N CA -0.237 52.879 53.050 0.110 0.000 0.974 42 N CB 1.195 39.813 38.487 0.218 0.000 1.204 42 N HN 0.709 nan 8.380 nan 0.000 0.543 43 M N 1.140 121.089 119.600 0.583 0.000 2.393 43 M HA 0.503 4.983 4.480 0.001 0.000 0.299 43 M C -1.869 174.504 176.300 0.122 0.000 1.103 43 M CA -0.581 54.899 55.300 0.300 0.000 0.910 43 M CB 1.409 34.166 32.600 0.261 0.000 1.659 43 M HN 0.270 nan 8.290 nan 0.000 0.445 44 I N 5.028 125.631 120.570 0.056 0.000 2.500 44 I HA 0.402 4.572 4.170 0.001 0.000 0.286 44 I C -1.500 174.568 176.117 -0.082 0.000 1.063 44 I CA -0.518 60.683 61.300 -0.164 0.000 1.062 44 I CB 2.035 39.764 38.000 -0.452 0.000 1.223 44 I HN 0.532 nan 8.210 nan 0.000 0.435 45 V N 8.049 127.877 119.914 -0.144 0.000 2.444 45 V HA 0.650 4.770 4.120 0.001 0.000 0.294 45 V C -1.651 174.302 176.094 -0.234 0.000 1.022 45 V CA -0.319 61.907 62.300 -0.122 0.000 0.850 45 V CB 1.845 33.559 31.823 -0.182 0.000 0.992 45 V HN 0.448 nan 8.190 nan 0.000 0.426 46 L N 6.478 127.624 121.223 -0.128 0.000 2.303 46 L HA 0.765 5.105 4.340 0.001 0.000 0.266 46 L C -2.395 174.477 176.870 0.003 0.000 1.011 46 L CA -2.309 52.453 54.840 -0.129 0.000 0.818 46 L CB 1.600 43.588 42.059 -0.118 0.000 1.326 46 L HN 0.434 nan 8.230 nan 0.000 0.435 47 P HA 0.143 nan 4.420 nan 0.000 0.269 47 P C 0.653 178.074 177.300 0.201 0.000 1.215 47 P CA -0.321 62.856 63.100 0.127 0.000 0.780 47 P CB 0.705 32.514 31.700 0.181 0.000 0.898 48 R N 2.938 123.526 120.500 0.147 0.000 2.096 48 R HA -0.183 4.157 4.340 0.001 0.000 0.240 48 R C 1.085 177.507 176.300 0.203 0.000 1.139 48 R CA 2.234 58.428 56.100 0.157 0.000 0.952 48 R CB -1.382 28.978 30.300 0.100 0.000 0.854 48 R HN 0.591 nan 8.270 nan 0.000 0.436 49 D N -2.027 118.489 120.400 0.194 0.000 2.411 49 D HA -0.189 4.452 4.640 0.001 0.000 0.226 49 D C 1.029 177.367 176.300 0.062 0.000 0.988 49 D CA 0.654 54.729 54.000 0.125 0.000 0.938 49 D CB -0.525 40.333 40.800 0.097 0.000 0.883 49 D HN 0.337 nan 8.370 nan 0.000 0.525 50 W N -0.079 121.286 121.300 0.108 0.000 2.741 50 W HA 0.548 5.208 4.660 0.001 0.000 0.317 50 W C 2.275 178.896 176.519 0.170 0.000 1.029 50 W CA 0.156 57.564 57.345 0.105 0.000 1.511 50 W CB 0.051 29.536 29.460 0.041 0.000 1.025 50 W HN 0.005 nan 8.180 nan 0.000 0.554 51 A N 0.656 123.722 122.820 0.411 0.000 1.859 51 A HA -0.295 4.025 4.320 0.001 0.000 0.217 51 A C 1.805 179.666 177.584 0.462 0.000 1.198 51 A CA 1.999 54.327 52.037 0.485 0.000 0.629 51 A CB -1.338 17.890 19.000 0.380 0.000 0.830 51 A HN 0.277 nan 8.150 nan 0.000 0.446 52 F N 1.268 121.346 119.950 0.213 0.000 2.120 52 F HA -0.228 4.300 4.527 0.002 0.000 0.300 52 F C 1.742 177.626 175.800 0.140 0.000 1.095 52 F CA 2.198 60.290 58.000 0.153 0.000 1.249 52 F CB -0.419 38.624 39.000 0.072 0.000 0.995 52 F HN 0.273 nan 8.300 nan 0.000 0.480 53 D N -0.532 119.862 120.400 -0.009 0.000 2.117 53 D HA -0.194 4.446 4.640 0.001 0.000 0.198 53 D C 2.120 178.399 176.300 -0.035 0.000 0.982 53 D CA 1.252 55.187 54.000 -0.108 0.000 0.828 53 D CB -0.638 40.164 40.800 0.003 0.000 0.967 53 D HN 0.348 nan 8.370 nan 0.000 0.464 54 F N 0.937 120.838 119.950 -0.082 0.000 2.146 54 F HA -0.036 4.491 4.527 0.000 0.000 0.298 54 F C 2.142 177.823 175.800 -0.198 0.000 1.096 54 F CA 0.787 58.654 58.000 -0.221 0.000 1.275 54 F CB -0.180 38.490 39.000 -0.550 0.000 1.008 54 F HN -0.085 nan 8.300 nan 0.000 0.480 55 L N -0.454 120.769 121.223 0.000 0.000 2.046 55 L HA -0.207 4.133 4.340 0.001 0.000 0.208 55 L C 2.363 179.154 176.870 -0.132 0.000 1.077 55 L CA 1.246 56.124 54.840 0.064 0.000 0.747 55 L CB -0.579 41.642 42.059 0.270 0.000 0.896 55 L HN 0.272 nan 8.230 nan 0.000 0.432 56 L N -0.920 120.135 121.223 -0.281 0.000 2.027 56 L HA -0.273 4.067 4.340 0.001 0.000 0.206 56 L C 2.353 179.088 176.870 -0.225 0.000 1.074 56 L CA 1.815 56.465 54.840 -0.316 0.000 0.745 56 L CB -0.959 40.789 42.059 -0.517 0.000 0.898 56 L HN 0.213 nan 8.230 nan 0.000 0.433 57 Y N -0.017 120.077 120.300 -0.343 0.000 2.207 57 Y HA -0.262 4.288 4.550 0.000 0.000 0.287 57 Y C 2.339 178.013 175.900 -0.377 0.000 1.156 57 Y CA 1.950 59.847 58.100 -0.338 0.000 1.182 57 Y CB -0.337 37.891 38.460 -0.387 0.000 0.979 57 Y HN 0.271 nan 8.280 nan 0.000 0.521 58 A N 0.028 122.640 122.820 -0.347 0.000 1.898 58 A HA -0.224 4.097 4.320 0.001 0.000 0.216 58 A C 2.074 179.539 177.584 -0.198 0.000 1.181 58 A CA 1.705 53.550 52.037 -0.320 0.000 0.620 58 A CB -0.809 17.993 19.000 -0.330 0.000 0.819 58 A HN 0.632 nan 8.150 nan 0.000 0.442 59 Q N -0.071 119.634 119.800 -0.158 0.000 2.230 59 Q HA -0.017 4.323 4.340 0.001 0.000 0.202 59 Q C 1.754 177.671 176.000 -0.138 0.000 0.963 59 Q CA 1.656 57.397 55.803 -0.104 0.000 0.866 59 Q CB -0.323 28.378 28.738 -0.060 0.000 0.931 59 Q HN 0.593 nan 8.270 nan 0.000 0.452 60 R N -0.053 120.320 120.500 -0.211 0.000 2.276 60 R HA 0.181 4.521 4.340 0.001 0.000 0.196 60 R C -0.085 176.053 176.300 -0.270 0.000 0.961 60 R CA 0.472 56.438 56.100 -0.223 0.000 1.024 60 R CB 0.336 30.487 30.300 -0.249 0.000 0.940 60 R HN 0.247 nan 8.270 nan 0.000 0.480 61 N N 0.412 118.919 118.700 -0.322 0.000 2.733 61 N HA 0.094 4.834 4.740 0.001 0.000 0.271 61 N C -2.292 173.114 175.510 -0.174 0.000 1.720 61 N CA -0.940 51.934 53.050 -0.293 0.000 0.803 61 N CB 1.540 39.726 38.487 -0.502 0.000 1.208 61 N HN -0.010 nan 8.380 nan 0.000 0.498 62 P HA -0.165 nan 4.420 nan 0.000 0.218 62 P C 1.280 178.575 177.300 -0.008 0.000 1.148 62 P CA 1.090 64.162 63.100 -0.047 0.000 0.822 62 P CB 0.922 32.603 31.700 -0.031 0.000 0.784 63 K N -0.089 120.306 120.400 -0.008 0.000 1.991 63 K HA -0.034 4.286 4.320 0.001 0.000 0.207 63 K C -0.471 176.166 176.600 0.061 0.000 1.045 63 K CA 1.743 58.051 56.287 0.035 0.000 0.937 63 K CB -1.246 31.273 32.500 0.033 0.000 0.720 63 K HN 0.240 nan 8.250 nan 0.000 0.438 64 P HA 0.041 nan 4.420 nan 0.000 0.249 64 P C -0.249 177.102 177.300 0.085 0.000 1.229 64 P CA 0.490 63.640 63.100 0.084 0.000 0.788 64 P CB 0.117 31.865 31.700 0.079 0.000 1.072 65 C N 2.224 121.549 119.300 0.041 0.000 3.421 65 C HA 0.326 4.786 4.460 0.001 0.000 0.194 65 C C -2.662 172.348 174.990 0.033 0.000 1.418 65 C CA -1.804 57.236 59.018 0.036 0.000 1.226 65 C CB 0.308 28.024 27.740 -0.040 0.000 1.875 65 C HN 0.142 nan 8.230 nan 0.000 0.561 66 P HA 0.209 nan 4.420 nan 0.000 0.280 66 P C -0.229 177.147 177.300 0.126 0.000 1.386 66 P CA 0.393 63.544 63.100 0.084 0.000 0.899 66 P CB 1.057 32.807 31.700 0.083 0.000 1.098 67 V N 5.924 125.922 119.914 0.141 0.000 2.508 67 V HA 0.049 4.169 4.120 0.001 0.000 0.281 67 V C 1.893 178.089 176.094 0.170 0.000 1.041 67 V CA 0.201 62.626 62.300 0.209 0.000 1.016 67 V CB 0.908 32.896 31.823 0.276 0.000 0.984 67 V HN 0.463 nan 8.190 nan 0.000 0.478 68 L N 2.503 123.832 121.223 0.176 0.000 2.408 68 L HA 0.407 4.747 4.340 0.001 0.000 0.215 68 L C 0.325 177.279 176.870 0.139 0.000 1.081 68 L CA 0.557 55.483 54.840 0.143 0.000 0.840 68 L CB 0.275 42.420 42.059 0.142 0.000 1.002 68 L HN 0.663 nan 8.230 nan 0.000 0.468 69 D N -1.427 119.068 120.400 0.158 0.000 2.706 69 D HA 0.384 5.024 4.640 0.001 0.000 0.227 69 D C -1.457 174.892 176.300 0.082 0.000 1.233 69 D CA -0.149 53.922 54.000 0.117 0.000 0.768 69 D CB 2.457 43.323 40.800 0.111 0.000 1.490 69 D HN -0.306 nan 8.370 nan 0.000 0.458 70 V N 2.022 121.934 119.914 -0.003 0.000 2.588 70 V HA 0.600 4.720 4.120 0.001 0.000 0.304 70 V C 0.476 176.489 176.094 -0.134 0.000 1.042 70 V CA -0.876 61.305 62.300 -0.197 0.000 0.877 70 V CB 1.459 33.107 31.823 -0.290 0.000 0.996 70 V HN 0.679 nan 8.190 nan 0.000 0.425 71 S N 2.713 118.325 115.700 -0.147 0.000 2.614 71 S HA 0.333 4.803 4.470 0.001 0.000 0.265 71 S C -0.265 174.312 174.600 -0.038 0.000 1.303 71 S CA -0.694 57.481 58.200 -0.040 0.000 1.000 71 S CB 0.838 64.066 63.200 0.046 0.000 0.935 71 S HN 0.689 nan 8.310 nan 0.000 0.551 72 D N 2.397 122.806 120.400 0.015 0.000 2.345 72 D HA 0.285 4.925 4.640 0.001 0.000 0.247 72 D C -2.380 173.951 176.300 0.052 0.000 1.108 72 D CA -1.186 52.828 54.000 0.024 0.000 0.894 72 D CB 0.715 41.535 40.800 0.034 0.000 1.203 72 D HN 0.362 nan 8.370 nan 0.000 0.430 73 P HA -0.042 nan 4.420 nan 0.000 0.255 73 P C 0.883 178.240 177.300 0.094 0.000 1.161 73 P CA 0.771 63.902 63.100 0.052 0.000 0.768 73 P CB 0.191 31.918 31.700 0.045 0.000 0.746 74 G N 2.301 111.184 108.800 0.138 0.000 2.179 74 G HA2 -0.256 3.705 3.960 0.001 0.000 0.260 74 G HA3 -0.256 3.705 3.960 0.001 0.000 0.260 74 G C 0.380 175.516 174.900 0.394 0.000 0.977 74 G CA 0.276 45.529 45.100 0.255 0.000 0.641 74 G HN 0.765 nan 8.290 nan 0.000 0.533 75 S N 1.223 117.106 115.700 0.305 0.000 2.422 75 S HA 0.642 5.112 4.470 0.001 0.000 0.308 75 S C -1.145 173.537 174.600 0.137 0.000 1.097 75 S CA -0.923 57.374 58.200 0.162 0.000 1.099 75 S CB 1.654 64.902 63.200 0.080 0.000 0.976 75 S HN 0.088 nan 8.310 nan 0.000 0.471 76 P HA 0.141 nan 4.420 nan 0.000 0.255 76 P C 0.324 177.450 177.300 -0.291 0.000 1.301 76 P CA 0.090 62.803 63.100 -0.645 0.000 0.817 76 P CB -0.044 30.840 31.700 -1.361 0.000 1.259 77 T N -1.275 113.200 114.554 -0.131 0.000 2.936 77 T HA 0.552 4.903 4.350 0.001 0.000 0.282 77 T C -0.603 174.081 174.700 -0.027 0.000 1.003 77 T CA -0.298 61.756 62.100 -0.076 0.000 1.005 77 T CB 1.159 70.002 68.868 -0.041 0.000 1.097 77 T HN -0.069 nan 8.240 nan 0.000 0.532 78 T N 2.808 117.369 114.554 0.011 0.000 2.916 78 T HA 0.390 4.740 4.350 0.001 0.000 0.305 78 T C 0.433 175.185 174.700 0.087 0.000 1.119 78 T CA -0.842 61.290 62.100 0.055 0.000 1.008 78 T CB 1.248 70.167 68.868 0.085 0.000 1.129 78 T HN 0.406 nan 8.240 nan 0.000 0.480 79 L N 3.859 125.131 121.223 0.082 0.000 2.376 79 L HA 0.276 4.617 4.340 0.001 0.000 0.219 79 L C 1.971 178.902 176.870 0.103 0.000 1.133 79 L CA 1.219 56.107 54.840 0.079 0.000 0.816 79 L CB -0.927 41.171 42.059 0.066 0.000 0.933 79 L HN 0.757 nan 8.230 nan 0.000 0.449 80 L N -0.444 120.864 121.223 0.142 0.000 2.622 80 L HA 0.015 4.355 4.340 0.001 0.000 0.233 80 L C 0.573 177.540 176.870 0.161 0.000 1.156 80 L CA 0.605 55.542 54.840 0.162 0.000 0.866 80 L CB -0.466 41.723 42.059 0.216 0.000 0.980 80 L HN 0.344 nan 8.230 nan 0.000 0.448 81 A N -0.521 122.398 122.820 0.165 0.000 2.881 81 A HA 0.391 4.711 4.320 0.001 0.000 0.265 81 A C -2.623 175.032 177.584 0.118 0.000 1.297 81 A CA -0.784 51.331 52.037 0.131 0.000 0.989 81 A CB -0.249 18.846 19.000 0.158 0.000 1.421 81 A HN -0.119 nan 8.150 nan 0.000 0.688 82 P HA 0.220 nan 4.420 nan 0.000 0.259 82 P C 1.278 178.605 177.300 0.046 0.000 1.155 82 P CA 2.784 65.917 63.100 0.054 0.000 0.759 82 P CB 0.466 32.190 31.700 0.039 0.000 0.753 83 G N 1.519 110.343 108.800 0.039 0.000 2.175 83 G HA2 -0.096 3.864 3.960 0.001 0.000 0.244 83 G HA3 -0.096 3.864 3.960 0.001 0.000 0.244 83 G C 0.404 175.330 174.900 0.043 0.000 0.982 83 G CA -0.038 45.079 45.100 0.028 0.000 0.641 83 G HN 0.847 nan 8.290 nan 0.000 0.527 84 A N -0.588 122.281 122.820 0.082 0.000 2.242 84 A HA 0.718 5.038 4.320 0.001 0.000 0.304 84 A C -0.175 177.435 177.584 0.043 0.000 1.100 84 A CA 0.354 52.468 52.037 0.129 0.000 0.860 84 A CB 1.020 20.217 19.000 0.329 0.000 1.168 84 A HN 0.492 nan 8.150 nan 0.000 0.503 85 D N 0.091 120.507 120.400 0.027 0.000 2.602 85 D HA 0.313 4.953 4.640 0.001 0.000 0.245 85 D C 0.430 176.648 176.300 -0.137 0.000 1.325 85 D CA -0.379 53.560 54.000 -0.102 0.000 0.952 85 D CB 0.934 41.677 40.800 -0.095 0.000 1.317 85 D HN 0.308 nan 8.370 nan 0.000 0.577 86 L N 2.993 124.048 121.223 -0.280 0.000 2.450 86 L HA -0.036 4.305 4.340 0.001 0.000 0.224 86 L C 2.204 178.991 176.870 -0.138 0.000 1.149 86 L CA 0.602 55.283 54.840 -0.264 0.000 0.816 86 L CB -0.066 41.845 42.059 -0.247 0.000 0.932 86 L HN 0.247 nan 8.230 nan 0.000 0.449 87 R N -0.477 119.820 120.500 -0.339 0.000 2.161 87 R HA -0.008 4.332 4.340 0.001 0.000 0.213 87 R C 1.695 177.900 176.300 -0.157 0.000 1.055 87 R CA 1.638 57.502 56.100 -0.392 0.000 0.996 87 R CB -0.185 29.807 30.300 -0.514 0.000 0.901 87 R HN 0.449 nan 8.270 nan 0.000 0.456 88 T N -3.625 110.947 114.554 0.031 0.000 3.041 88 T HA 0.126 4.476 4.350 0.001 0.000 0.276 88 T C 0.577 175.435 174.700 0.264 0.000 0.948 88 T CA -0.320 61.875 62.100 0.159 0.000 0.885 88 T CB 0.354 69.262 68.868 0.067 0.000 1.175 88 T HN -0.156 nan 8.240 nan 0.000 0.529 89 D N 1.061 121.629 120.400 0.280 0.000 2.340 89 D HA 0.328 4.968 4.640 0.001 0.000 0.220 89 D C -0.112 176.414 176.300 0.376 0.000 1.039 89 D CA 0.055 54.272 54.000 0.361 0.000 0.866 89 D CB 0.148 41.210 40.800 0.437 0.000 0.913 89 D HN 0.320 nan 8.370 nan 0.000 0.523 90 L N -0.012 121.329 121.223 0.197 0.000 2.334 90 L HA 0.338 4.678 4.340 0.001 0.000 0.272 90 L C -1.490 175.147 176.870 -0.388 0.000 1.020 90 L CA -1.915 52.815 54.840 -0.184 0.000 0.812 90 L CB 1.631 43.378 42.059 -0.519 0.000 1.264 90 L HN -0.266 nan 8.230 nan 0.000 0.439 91 P HA 0.009 nan 4.420 nan 0.000 0.219 91 P C -0.824 176.294 177.300 -0.303 0.000 1.150 91 P CA 0.723 63.535 63.100 -0.481 0.000 0.814 91 P CB 0.402 31.819 31.700 -0.471 0.000 0.787 92 L N -2.596 118.352 121.223 -0.459 0.000 2.545 92 L HA 0.460 4.801 4.340 0.001 0.000 0.258 92 L C -1.682 174.933 176.870 -0.425 0.000 0.942 92 L CA -1.120 53.485 54.840 -0.392 0.000 0.855 92 L CB 1.162 42.863 42.059 -0.596 0.000 1.374 92 L HN -0.228 nan 8.230 nan 0.000 0.411 93 Y N 2.457 122.706 120.300 -0.085 0.000 2.598 93 Y HA 0.756 5.306 4.550 0.001 0.000 0.340 93 Y C -0.194 175.632 175.900 -0.123 0.000 1.038 93 Y CA -0.857 57.212 58.100 -0.053 0.000 1.100 93 Y CB 2.063 40.514 38.460 -0.015 0.000 1.281 93 Y HN 0.312 nan 8.280 nan 0.000 0.488 94 R N 1.929 122.448 120.500 0.031 0.000 2.435 94 R HA 0.452 4.792 4.340 0.001 0.000 0.308 94 R C -1.768 174.344 176.300 -0.313 0.000 0.975 94 R CA -0.748 55.201 56.100 -0.252 0.000 0.867 94 R CB 1.205 31.270 30.300 -0.391 0.000 1.171 94 R HN 0.452 nan 8.270 nan 0.000 0.470 95 I N 2.791 123.174 120.570 -0.311 0.000 2.352 95 I HA 0.168 4.338 4.170 0.001 0.000 0.290 95 I C -0.429 175.482 176.117 -0.343 0.000 1.036 95 I CA -0.231 60.926 61.300 -0.239 0.000 1.336 95 I CB 0.212 38.151 38.000 -0.103 0.000 1.407 95 I HN 0.361 nan 8.210 nan 0.000 0.497 96 W N 6.647 127.785 121.300 -0.269 0.000 2.429 96 W HA 0.681 5.341 4.660 0.000 0.000 0.314 96 W C 0.040 176.448 176.519 -0.186 0.000 1.062 96 W CA -0.634 56.580 57.345 -0.218 0.000 1.211 96 W CB 0.872 30.179 29.460 -0.255 0.000 1.305 96 W HN 0.227 nan 8.180 nan 0.000 0.476 97 R N 2.282 122.854 120.500 0.121 0.000 2.480 97 R HA 0.185 4.525 4.340 0.001 0.000 0.306 97 R C -0.709 175.634 176.300 0.071 0.000 0.958 97 R CA -0.909 55.253 56.100 0.104 0.000 0.861 97 R CB 1.506 31.864 30.300 0.097 0.000 1.171 97 R HN 0.532 nan 8.270 nan 0.000 0.445 98 D N 2.643 123.068 120.400 0.041 0.000 2.890 98 D HA -0.223 4.417 4.640 0.001 0.000 0.226 98 D C 0.985 177.295 176.300 0.016 0.000 1.207 98 D CA 1.649 55.658 54.000 0.014 0.000 0.764 98 D CB -0.312 40.503 40.800 0.025 0.000 0.948 98 D HN 1.097 nan 8.370 nan 0.000 0.404 99 G N 0.433 109.226 108.800 -0.012 0.000 2.451 99 G HA2 -0.390 3.570 3.960 0.001 0.000 0.253 99 G HA3 -0.390 3.570 3.960 0.001 0.000 0.253 99 G C 0.583 175.551 174.900 0.113 0.000 1.033 99 G CA 1.254 46.352 45.100 -0.003 0.000 0.633 99 G HN 0.489 nan 8.290 nan 0.000 0.537 100 K N -0.036 120.449 120.400 0.142 0.000 2.177 100 K HA 0.717 5.037 4.320 0.001 0.000 0.238 100 K C -0.313 176.416 176.600 0.215 0.000 1.015 100 K CA -1.188 55.207 56.287 0.180 0.000 0.922 100 K CB 1.435 33.979 32.500 0.074 0.000 1.127 100 K HN 0.357 nan 8.250 nan 0.000 0.469 101 L N 0.984 122.207 121.223 -0.000 0.000 2.257 101 L HA 0.291 4.631 4.340 0.001 0.000 0.290 101 L C 0.650 177.367 176.870 -0.255 0.000 1.044 101 L CA 0.316 54.910 54.840 -0.410 0.000 0.810 101 L CB 0.895 42.571 42.059 -0.638 0.000 1.193 101 L HN 0.805 nan 8.230 nan 0.000 0.425 102 A N 4.575 127.248 122.820 -0.245 0.000 2.095 102 A HA 0.292 4.612 4.320 0.001 0.000 0.212 102 A C 0.473 177.965 177.584 -0.153 0.000 1.162 102 A CA 0.931 52.884 52.037 -0.139 0.000 0.753 102 A CB -0.166 18.795 19.000 -0.066 0.000 0.840 102 A HN 0.838 nan 8.150 nan 0.000 0.468 103 E N -2.202 117.861 120.200 -0.229 0.000 2.368 103 E HA 0.329 4.680 4.350 0.001 0.000 0.267 103 E C -1.280 175.191 176.600 -0.214 0.000 1.216 103 E CA -0.724 55.569 56.400 -0.178 0.000 0.891 103 E CB 0.047 29.684 29.700 -0.106 0.000 1.524 103 E HN -0.031 nan 8.360 nan 0.000 0.445 104 E N 1.048 121.163 120.200 -0.141 0.000 3.284 104 E HA 0.243 4.593 4.350 0.001 0.000 0.277 104 E C -1.308 175.255 176.600 -0.060 0.000 1.218 104 E CA -0.270 56.055 56.400 -0.125 0.000 0.925 104 E CB 0.985 30.598 29.700 -0.146 0.000 1.409 104 E HN 0.503 nan 8.360 nan 0.000 0.388 105 T N -0.069 114.480 114.554 -0.008 0.000 2.899 105 T HA 0.386 4.736 4.350 0.001 0.000 0.284 105 T C 1.095 175.872 174.700 0.128 0.000 1.004 105 T CA -0.141 61.981 62.100 0.037 0.000 1.043 105 T CB 1.746 70.632 68.868 0.031 0.000 1.013 105 T HN 0.321 nan 8.240 nan 0.000 0.518 106 A N 0.341 123.228 122.820 0.113 0.000 2.275 106 A HA 0.230 4.551 4.320 0.001 0.000 0.212 106 A C 0.615 178.374 177.584 0.292 0.000 1.201 106 A CA 0.101 52.234 52.037 0.160 0.000 0.843 106 A CB -0.056 18.991 19.000 0.078 0.000 0.873 106 A HN 0.776 nan 8.150 nan 0.000 0.492 107 D N -1.364 119.146 120.400 0.184 0.000 2.896 107 D HA 0.561 5.201 4.640 0.001 0.000 0.241 107 D C -0.081 176.123 176.300 -0.159 0.000 1.188 107 D CA 0.239 54.266 54.000 0.046 0.000 0.879 107 D CB 2.009 42.829 40.800 0.034 0.000 1.553 107 D HN -0.047 nan 8.370 nan 0.000 0.515 108 A N 2.642 125.193 122.820 -0.449 0.000 2.390 108 A HA 0.161 4.481 4.320 0.001 0.000 0.232 108 A C 1.627 179.165 177.584 -0.076 0.000 1.233 108 A CA 0.248 52.076 52.037 -0.349 0.000 0.907 108 A CB -0.020 18.589 19.000 -0.652 0.000 0.967 108 A HN 0.597 nan 8.150 nan 0.000 0.512 109 T N 0.158 114.650 114.554 -0.105 0.000 2.620 109 T HA -0.251 4.100 4.350 0.001 0.000 0.267 109 T C 2.179 176.911 174.700 0.053 0.000 1.044 109 T CA 2.150 64.224 62.100 -0.045 0.000 1.161 109 T CB -0.435 68.398 68.868 -0.058 0.000 0.862 109 T HN 0.505 nan 8.240 nan 0.000 0.438 110 S N 0.991 116.709 115.700 0.030 0.000 2.359 110 S HA -0.168 4.302 4.470 0.001 0.000 0.223 110 S C 2.349 176.996 174.600 0.078 0.000 1.039 110 S CA 1.588 59.813 58.200 0.041 0.000 1.042 110 S CB -0.666 62.546 63.200 0.020 0.000 0.915 110 S HN 0.597 nan 8.310 nan 0.000 0.439 111 A N -1.105 121.787 122.820 0.120 0.000 2.066 111 A HA 0.020 4.341 4.320 0.001 0.000 0.218 111 A C 1.756 179.493 177.584 0.255 0.000 1.157 111 A CA 0.929 53.086 52.037 0.200 0.000 0.670 111 A CB -0.858 18.322 19.000 0.299 0.000 0.804 111 A HN 0.786 nan 8.150 nan 0.000 0.453 112 W N -0.145 121.185 121.300 0.051 0.000 2.436 112 W HA 0.058 4.718 4.660 -0.000 0.000 0.284 112 W C 2.489 179.007 176.519 -0.001 0.000 1.225 112 W CA 1.355 58.726 57.345 0.043 0.000 1.271 112 W CB 0.087 29.536 29.460 -0.020 0.000 1.114 112 W HN 0.347 nan 8.180 nan 0.000 0.559 113 A N -0.533 122.419 122.820 0.220 0.000 2.119 113 A HA -0.131 4.189 4.320 0.001 0.000 0.217 113 A C 1.675 179.259 177.584 -0.001 0.000 1.153 113 A CA 1.389 53.488 52.037 0.103 0.000 0.692 113 A CB -0.513 18.526 19.000 0.063 0.000 0.799 113 A HN 0.355 nan 8.150 nan 0.000 0.458 114 E N -0.089 120.064 120.200 -0.078 0.000 2.023 114 E HA -0.125 4.225 4.350 0.001 0.000 0.196 114 E C 0.566 177.026 176.600 -0.233 0.000 1.003 114 E CA 0.864 57.131 56.400 -0.221 0.000 0.809 114 E CB -0.003 29.416 29.700 -0.467 0.000 0.755 114 E HN 0.504 nan 8.360 nan 0.000 0.449 115 R N 0.826 121.162 120.500 -0.272 0.000 2.407 115 R HA 0.138 4.478 4.340 0.001 0.000 0.303 115 R C 0.196 176.448 176.300 -0.079 0.000 0.981 115 R CA -0.517 55.469 56.100 -0.190 0.000 0.905 115 R CB 1.139 31.300 30.300 -0.232 0.000 1.099 115 R HN 0.092 nan 8.270 nan 0.000 0.459 116 D N 1.668 122.044 120.400 -0.040 0.000 2.117 116 D HA -0.123 4.518 4.640 0.001 0.000 0.198 116 D C 0.102 176.416 176.300 0.023 0.000 0.982 116 D CA 1.609 55.613 54.000 0.006 0.000 0.828 116 D CB 0.150 40.954 40.800 0.007 0.000 0.967 116 D HN 0.606 nan 8.370 nan 0.000 0.464 117 D N 0.420 120.823 120.400 0.005 0.000 2.894 117 D HA 0.141 4.781 4.640 0.001 0.000 0.248 117 D C -0.056 176.234 176.300 -0.016 0.000 1.291 117 D CA -0.492 53.518 54.000 0.016 0.000 0.840 117 D CB -0.088 40.730 40.800 0.029 0.000 1.044 117 D HN -0.103 nan 8.370 nan 0.000 0.484 118 L N 0.878 122.039 121.223 -0.103 0.000 2.453 118 L HA 0.216 4.556 4.340 0.001 0.000 0.272 118 L C -0.136 176.609 176.870 -0.208 0.000 1.182 118 L CA -0.244 54.438 54.840 -0.264 0.000 0.858 118 L CB 1.235 42.868 42.059 -0.710 0.000 1.120 118 L HN 0.093 nan 8.230 nan 0.000 0.474 119 V N 3.654 123.484 119.914 -0.139 0.000 2.444 119 V HA 0.754 4.874 4.120 0.001 0.000 0.294 119 V C 0.123 176.146 176.094 -0.119 0.000 1.022 119 V CA -0.906 61.334 62.300 -0.101 0.000 0.850 119 V CB 1.348 33.135 31.823 -0.060 0.000 0.992 119 V HN 0.886 nan 8.190 nan 0.000 0.426 120 A N 4.771 127.527 122.820 -0.107 0.000 2.305 120 A HA 0.905 5.226 4.320 0.001 0.000 0.322 120 A C -1.073 176.427 177.584 -0.140 0.000 1.187 120 A CA -0.301 51.731 52.037 -0.008 0.000 0.825 120 A CB 0.517 19.623 19.000 0.176 0.000 1.164 120 A HN 0.632 nan 8.150 nan 0.000 0.498 121 F N 2.838 122.805 119.950 0.028 0.000 2.402 121 F HA 0.367 4.895 4.527 0.001 0.000 0.355 121 F C -0.126 175.754 175.800 0.132 0.000 1.123 121 F CA -0.798 57.267 58.000 0.108 0.000 1.021 121 F CB 1.546 40.653 39.000 0.178 0.000 1.160 121 F HN 0.229 nan 8.300 nan 0.000 0.451 122 L N 5.298 126.692 121.223 0.286 0.000 2.281 122 L HA 0.390 4.730 4.340 0.001 0.000 0.285 122 L C 0.520 177.555 176.870 0.275 0.000 1.074 122 L CA 0.382 55.375 54.840 0.256 0.000 0.817 122 L CB 0.765 42.960 42.059 0.226 0.000 1.168 122 L HN 0.756 nan 8.230 nan 0.000 0.434 123 I N 1.373 122.097 120.570 0.258 0.000 4.021 123 I HA 0.390 4.560 4.170 0.001 0.000 0.245 123 I C 1.236 177.451 176.117 0.164 0.000 1.093 123 I CA 0.328 61.764 61.300 0.226 0.000 1.702 123 I CB -0.348 37.804 38.000 0.253 0.000 1.597 123 I HN 0.704 nan 8.210 nan 0.000 0.443 132 P HA 0.066 nan 4.420 nan 0.000 0.218 132 P C 1.655 178.938 177.300 -0.029 0.000 1.148 132 P CA 1.218 64.294 63.100 -0.039 0.000 0.822 132 P CB -0.147 31.530 31.700 -0.038 0.000 0.784 133 M N -1.205 118.376 119.600 -0.032 0.000 2.067 133 M HA -0.131 4.349 4.480 0.001 0.000 0.260 133 M C 1.783 178.073 176.300 -0.018 0.000 1.069 133 M CA 1.625 56.913 55.300 -0.019 0.000 1.117 133 M CB -0.866 31.718 32.600 -0.026 0.000 1.334 133 M HN -0.235 nan 8.290 nan 0.000 0.407 134 V N 0.526 120.423 119.914 -0.027 0.000 3.026 134 V HA -0.216 3.904 4.120 0.001 0.000 0.265 134 V C 1.588 177.671 176.094 -0.018 0.000 1.121 134 V CA 1.534 63.821 62.300 -0.023 0.000 1.142 134 V CB -1.091 30.715 31.823 -0.028 0.000 0.730 134 V HN 0.501 nan 8.190 nan 0.000 0.503 135 E N 0.181 120.369 120.200 -0.020 0.000 2.478 135 E HA 0.150 4.501 4.350 0.001 0.000 0.194 135 E C 2.061 178.654 176.600 -0.012 0.000 1.045 135 E CA 0.732 57.121 56.400 -0.018 0.000 0.868 135 E CB 0.103 29.790 29.700 -0.023 0.000 0.885 135 E HN 0.623 nan 8.360 nan 0.000 0.505 136 A N 0.499 123.314 122.820 -0.009 0.000 2.063 136 A HA 0.344 4.664 4.320 0.001 0.000 0.211 136 A C 1.738 179.321 177.584 -0.002 0.000 1.177 136 A CA 0.915 52.950 52.037 -0.004 0.000 0.759 136 A CB 0.357 19.357 19.000 0.001 0.000 0.857 136 A HN 0.304 nan 8.150 nan 0.000 0.468 137 G N -1.278 107.520 108.800 -0.003 0.000 2.234 137 G HA2 -0.054 3.906 3.960 0.001 0.000 0.153 137 G HA3 -0.054 3.906 3.960 0.001 0.000 0.153 137 G C 0.158 175.059 174.900 0.000 0.000 1.013 137 G CA -0.029 45.070 45.100 -0.002 0.000 0.712 137 G HN 0.275 nan 8.290 nan 0.000 0.491 148 N N 0.693 119.399 118.700 0.010 0.000 2.392 148 N HA 0.596 5.336 4.740 0.001 0.000 0.283 148 N C -0.904 174.626 175.510 0.034 0.000 1.003 148 N CA -0.559 52.499 53.050 0.014 0.000 0.892 148 N CB 1.639 40.140 38.487 0.023 0.000 1.193 148 N HN 0.649 nan 8.380 nan 0.000 0.487 149 V N 2.907 122.841 119.914 0.034 0.000 2.678 149 V HA -0.010 4.110 4.120 0.001 0.000 0.304 149 V C -1.871 174.280 176.094 0.095 0.000 1.086 149 V CA -0.649 61.688 62.300 0.063 0.000 1.246 149 V CB -0.454 31.406 31.823 0.062 0.000 0.861 149 V HN 0.615 nan 8.190 nan 0.000 0.491 150 P HA 0.173 nan 4.420 nan 0.000 0.263 150 P C -0.318 177.010 177.300 0.048 0.000 1.195 150 P CA 0.584 63.703 63.100 0.031 0.000 0.762 150 P CB 0.308 32.062 31.700 0.089 0.000 0.799 151 M N 3.698 123.257 119.600 -0.068 0.000 2.465 151 M HA 0.469 4.950 4.480 0.001 0.000 0.316 151 M C -0.842 175.275 176.300 -0.305 0.000 1.121 151 M CA -0.621 54.749 55.300 0.117 0.000 0.934 151 M CB 1.978 34.881 32.600 0.506 0.000 1.692 151 M HN 0.250 nan 8.290 nan 0.000 0.444 152 Y N 1.229 121.583 120.300 0.090 0.000 2.499 152 Y HA 0.571 5.121 4.550 0.000 0.000 0.347 152 Y C -0.612 175.231 175.900 -0.096 0.000 0.987 152 Y CA -1.005 57.049 58.100 -0.076 0.000 1.044 152 Y CB 1.719 40.175 38.460 -0.007 0.000 1.245 152 Y HN 0.555 nan 8.280 nan 0.000 0.461 153 L N 4.266 125.463 121.223 -0.045 0.000 2.278 153 L HA 0.308 4.648 4.340 0.001 0.000 0.287 153 L C 0.578 177.433 176.870 -0.025 0.000 1.072 153 L CA -0.195 54.621 54.840 -0.038 0.000 0.819 153 L CB 0.552 42.551 42.059 -0.100 0.000 1.176 153 L HN 0.990 nan 8.230 nan 0.000 0.435 154 T N 1.155 115.690 114.554 -0.032 0.000 3.051 154 T HA 0.134 4.484 4.350 0.001 0.000 0.356 154 T C 0.801 175.451 174.700 -0.085 0.000 1.204 154 T CA 0.112 62.153 62.100 -0.097 0.000 0.990 154 T CB 0.476 69.264 68.868 -0.132 0.000 1.628 154 T HN 0.734 nan 8.240 nan 0.000 0.550 155 N N -1.622 117.012 118.700 -0.110 0.000 2.143 155 N HA 0.100 4.840 4.740 0.001 0.000 0.229 155 N C -0.159 175.304 175.510 -0.078 0.000 1.294 155 N CA -0.473 52.526 53.050 -0.085 0.000 0.883 155 N CB 0.068 38.497 38.487 -0.098 0.000 1.148 155 N HN 0.477 nan 8.380 nan 0.000 0.511 156 R N 2.300 122.748 120.500 -0.087 0.000 2.287 156 R HA 0.346 4.687 4.340 0.001 0.000 0.327 156 R C -2.292 173.986 176.300 -0.038 0.000 1.109 156 R CA -1.556 54.501 56.100 -0.071 0.000 1.013 156 R CB 1.027 31.271 30.300 -0.094 0.000 1.126 156 R HN 0.225 nan 8.270 nan 0.000 0.503 157 P HA 0.010 nan 4.420 nan 0.000 0.272 157 P C -0.192 177.099 177.300 -0.016 0.000 1.230 157 P CA -0.310 62.786 63.100 -0.007 0.000 0.788 157 P CB 0.912 32.608 31.700 -0.006 0.000 0.949 158 C N 1.176 120.476 119.300 -0.000 0.000 2.328 158 C HA 0.408 4.869 4.460 0.001 0.000 0.378 158 C C 1.032 175.965 174.990 -0.095 0.000 1.249 158 C CA -0.551 58.425 59.018 -0.069 0.000 2.204 158 C CB 0.172 27.860 27.740 -0.087 0.000 2.218 158 C HN 0.535 nan 8.230 nan 0.000 0.564 159 R N 1.304 121.688 120.500 -0.192 0.000 2.298 159 R HA 0.309 4.649 4.340 0.001 0.000 0.310 159 R C -2.459 173.750 176.300 -0.152 0.000 1.068 159 R CA -0.609 55.399 56.100 -0.155 0.000 0.957 159 R CB 0.092 30.288 30.300 -0.173 0.000 1.003 159 R HN 0.483 nan 8.270 nan 0.000 0.454 160 P HA 0.139 nan 4.420 nan 0.000 0.273 160 P C -1.241 176.072 177.300 0.022 0.000 1.250 160 P CA -0.323 62.807 63.100 0.049 0.000 0.793 160 P CB 0.878 32.604 31.700 0.043 0.000 1.011 161 A N 0.877 123.750 122.820 0.088 0.000 2.604 161 A HA 0.610 4.930 4.320 0.001 0.000 0.285 161 A C 0.333 177.923 177.584 0.010 0.000 1.095 161 A CA 0.109 52.156 52.037 0.017 0.000 0.842 161 A CB 0.095 19.095 19.000 0.000 0.000 1.385 161 A HN 0.805 nan 8.150 nan 0.000 0.404 162 G N 2.342 111.137 108.800 -0.009 0.000 2.582 162 G HA2 -0.322 3.639 3.960 0.001 0.000 0.288 162 G HA3 -0.322 3.639 3.960 0.001 0.000 0.288 162 G C 0.743 175.632 174.900 -0.018 0.000 1.247 162 G CA 0.610 45.696 45.100 -0.023 0.000 0.972 162 G HN 1.097 nan 8.290 nan 0.000 0.557 163 R N -0.192 120.266 120.500 -0.069 0.000 2.377 163 R HA 0.160 4.500 4.340 0.001 0.000 0.207 163 R C 0.665 177.020 176.300 0.092 0.000 1.075 163 R CA 0.325 56.416 56.100 -0.015 0.000 1.035 163 R CB -0.355 29.859 30.300 -0.143 0.000 0.857 163 R HN 0.334 nan 8.270 nan 0.000 0.475 164 L N 1.748 123.017 121.223 0.076 0.000 2.296 164 L HA 0.362 4.702 4.340 0.001 0.000 0.286 164 L C -0.190 176.746 176.870 0.111 0.000 1.023 164 L CA -0.540 54.330 54.840 0.049 0.000 0.812 164 L CB 1.344 43.371 42.059 -0.055 0.000 1.223 164 L HN 0.067 nan 8.230 nan 0.000 0.421 165 K N 1.829 122.274 120.400 0.074 0.000 2.571 165 K HA 0.958 5.279 4.320 0.001 0.000 0.289 165 K C -0.749 175.909 176.600 0.096 0.000 1.028 165 K CA -0.886 55.489 56.287 0.146 0.000 0.895 165 K CB 2.210 34.763 32.500 0.089 0.000 1.534 165 K HN 0.639 nan 8.250 nan 0.000 0.421 166 G N 0.248 109.116 108.800 0.113 0.000 2.347 166 G HA2 0.087 4.048 3.960 0.001 0.000 0.321 166 G HA3 0.087 4.048 3.960 0.001 0.000 0.321 166 G C -1.965 172.987 174.900 0.087 0.000 1.412 166 G CA -1.101 44.044 45.100 0.075 0.000 0.990 166 G HN 0.557 nan 8.290 nan 0.000 0.637 167 N N 0.797 119.530 118.700 0.056 0.000 2.518 167 N HA 0.474 5.214 4.740 0.001 0.000 0.283 167 N C 1.051 176.601 175.510 0.067 0.000 1.119 167 N CA -0.282 52.794 53.050 0.042 0.000 0.983 167 N CB 1.374 39.867 38.487 0.010 0.000 1.139 167 N HN 0.890 nan 8.380 nan 0.000 0.465 168 M N -0.277 119.360 119.600 0.061 0.000 2.252 168 M HA 0.210 4.690 4.480 0.001 0.000 0.333 168 M C -0.520 175.838 176.300 0.096 0.000 1.111 168 M CA -0.011 55.341 55.300 0.086 0.000 1.140 168 M CB 0.211 32.847 32.600 0.060 0.000 1.538 168 M HN -0.026 nan 8.290 nan 0.000 0.448 169 V N 3.707 123.711 119.914 0.150 0.000 2.713 169 V HA 0.698 4.818 4.120 0.001 0.000 0.307 169 V C 0.091 176.324 176.094 0.232 0.000 1.052 169 V CA -0.731 61.691 62.300 0.203 0.000 0.967 169 V CB 1.617 33.630 31.823 0.316 0.000 1.019 169 V HN 0.849 nan 8.190 nan 0.000 0.459 170 V N 0.786 120.868 119.914 0.281 0.000 2.914 170 V HA 0.892 5.012 4.120 0.001 0.000 0.314 170 V C -0.242 176.141 176.094 0.482 0.000 1.084 170 V CA -0.701 61.815 62.300 0.361 0.000 0.963 170 V CB 1.967 33.983 31.823 0.321 0.000 1.025 170 V HN 0.903 nan 8.190 nan 0.000 0.432 171 S N 4.352 120.349 115.700 0.495 0.000 2.454 171 S HA 0.718 5.188 4.470 0.001 0.000 0.306 171 S C -0.423 174.482 174.600 0.508 0.000 1.100 171 S CA -0.639 57.837 58.200 0.460 0.000 1.087 171 S CB 1.593 65.001 63.200 0.347 0.000 1.019 171 S HN 1.002 nan 8.310 nan 0.000 0.480 172 M N 3.472 123.340 119.600 0.447 0.000 2.180 172 M HA 0.431 4.911 4.480 0.001 0.000 0.350 172 M C -1.083 175.325 176.300 0.179 0.000 1.125 172 M CA -0.290 55.130 55.300 0.199 0.000 1.031 172 M CB 0.866 33.616 32.600 0.249 0.000 1.623 172 M HN 0.853 nan 8.290 nan 0.000 0.451 173 R N 6.400 127.009 120.500 0.181 0.000 2.451 173 R HA 0.446 4.786 4.340 0.001 0.000 0.307 173 R C -2.482 173.883 176.300 0.108 0.000 0.965 173 R CA -1.575 54.639 56.100 0.190 0.000 0.865 173 R CB 1.631 32.103 30.300 0.286 0.000 1.174 173 R HN 0.447 nan 8.270 nan 0.000 0.455 174 P HA 0.075 nan 4.420 nan 0.000 0.273 174 P C -0.447 176.870 177.300 0.029 0.000 1.319 174 P CA 0.043 63.148 63.100 0.008 0.000 0.885 174 P CB 0.504 32.211 31.700 0.011 0.000 1.015 175 I N 6.083 126.669 120.570 0.025 0.000 2.392 175 I HA 0.367 4.538 4.170 0.001 0.000 0.295 175 I C -2.164 173.961 176.117 0.012 0.000 0.985 175 I CA -3.527 57.797 61.300 0.040 0.000 1.221 175 I CB 0.871 38.916 38.000 0.075 0.000 1.366 175 I HN 0.050 nan 8.210 nan 0.000 0.467 176 P HA 0.032 nan 4.420 nan 0.000 0.267 176 P C 0.416 177.717 177.300 0.000 0.000 1.200 176 P CA 0.018 63.121 63.100 0.006 0.000 0.772 176 P CB 0.669 32.374 31.700 0.008 0.000 0.855 177 A N 2.221 125.038 122.820 -0.006 0.000 2.259 177 A HA -0.081 4.239 4.320 0.001 0.000 0.212 177 A C 1.367 178.947 177.584 -0.007 0.000 1.178 177 A CA 1.541 53.572 52.037 -0.011 0.000 0.734 177 A CB -1.011 17.982 19.000 -0.012 0.000 0.774 177 A HN 0.545 nan 8.150 nan 0.000 0.481 178 S N -1.667 114.032 115.700 -0.002 0.000 2.540 178 S HA 0.208 4.679 4.470 0.001 0.000 0.222 178 S C 1.103 175.706 174.600 0.005 0.000 1.008 178 S CA -0.273 57.927 58.200 -0.000 0.000 0.939 178 S CB 0.231 63.432 63.200 0.001 0.000 0.865 178 S HN 0.578 nan 8.310 nan 0.000 0.499 179 R N 0.622 121.128 120.500 0.010 0.000 2.596 179 R HA 0.392 4.732 4.340 0.001 0.000 0.369 179 R C 0.714 177.032 176.300 0.030 0.000 1.042 179 R CA 0.050 56.162 56.100 0.020 0.000 1.120 179 R CB 0.331 30.646 30.300 0.025 0.000 1.353 179 R HN 0.158 nan 8.270 nan 0.000 0.564 180 V N 0.433 120.356 119.914 0.014 0.000 2.323 180 V HA -0.185 3.935 4.120 0.001 0.000 0.244 180 V C 2.397 178.494 176.094 0.004 0.000 1.041 180 V CA 2.283 64.586 62.300 0.004 0.000 1.025 180 V CB -0.454 31.350 31.823 -0.031 0.000 0.656 180 V HN 0.409 nan 8.190 nan 0.000 0.451 181 A N 0.079 122.898 122.820 -0.001 0.000 1.845 181 A HA -0.262 4.058 4.320 0.001 0.000 0.215 181 A C 1.976 179.571 177.584 0.019 0.000 1.195 181 A CA 1.944 53.981 52.037 0.000 0.000 0.616 181 A CB -0.817 18.181 19.000 -0.004 0.000 0.832 181 A HN 0.568 nan 8.150 nan 0.000 0.443 182 D N -0.026 120.387 120.400 0.022 0.000 2.354 182 D HA -0.056 4.584 4.640 0.001 0.000 0.216 182 D C 1.801 178.133 176.300 0.054 0.000 0.970 182 D CA 1.133 55.151 54.000 0.031 0.000 0.905 182 D CB -0.019 40.795 40.800 0.024 0.000 0.903 182 D HN 0.506 nan 8.370 nan 0.000 0.508 183 A N 0.655 123.520 122.820 0.075 0.000 2.044 183 A HA 0.307 4.627 4.320 0.001 0.000 0.213 183 A C 2.239 179.922 177.584 0.164 0.000 1.169 183 A CA 0.876 52.999 52.037 0.143 0.000 0.724 183 A CB 0.083 19.201 19.000 0.198 0.000 0.840 183 A HN 0.202 nan 8.150 nan 0.000 0.463 184 A N 0.131 123.005 122.820 0.090 0.000 1.855 184 A HA -0.018 4.302 4.320 0.001 0.000 0.213 184 A C 2.389 180.015 177.584 0.069 0.000 1.195 184 A CA 2.215 54.294 52.037 0.070 0.000 0.610 184 A CB -1.303 17.705 19.000 0.013 0.000 0.837 184 A HN 0.620 nan 8.150 nan 0.000 0.444 185 T N -1.561 113.022 114.554 0.047 0.000 2.915 185 T HA -0.011 4.339 4.350 0.001 0.000 0.269 185 T C 1.809 176.535 174.700 0.043 0.000 1.071 185 T CA 1.253 63.376 62.100 0.038 0.000 1.132 185 T CB -0.374 68.509 68.868 0.024 0.000 0.878 185 T HN 0.354 nan 8.240 nan 0.000 0.479 186 I N 1.926 122.528 120.570 0.053 0.000 2.333 186 I HA -0.142 4.029 4.170 0.001 0.000 0.246 186 I C 2.607 178.755 176.117 0.053 0.000 1.106 186 I CA 1.405 62.732 61.300 0.045 0.000 1.411 186 I CB -0.064 37.961 38.000 0.043 0.000 1.082 186 I HN 0.415 nan 8.210 nan 0.000 0.420 187 S N 0.324 116.079 115.700 0.091 0.000 2.414 187 S HA -0.010 4.460 4.470 0.001 0.000 0.227 187 S C 2.194 176.852 174.600 0.096 0.000 1.022 187 S CA 0.584 58.847 58.200 0.106 0.000 0.958 187 S CB -1.180 62.149 63.200 0.215 0.000 0.797 187 S HN 0.516 nan 8.310 nan 0.000 0.493 188 G N 3.516 112.371 108.800 0.092 0.000 2.556 188 G HA2 -0.236 3.724 3.960 0.001 0.000 0.220 188 G HA3 -0.236 3.724 3.960 0.001 0.000 0.220 188 G C 0.931 175.862 174.900 0.052 0.000 1.156 188 G CA 1.047 46.190 45.100 0.071 0.000 0.766 188 G HN 0.833 nan 8.290 nan 0.000 0.583 198 V N -1.887 117.928 119.914 -0.165 0.000 2.446 198 V HA 0.144 4.264 4.120 0.001 0.000 0.244 198 V C 0.704 176.834 176.094 0.060 0.000 1.039 198 V CA 1.342 63.634 62.300 -0.012 0.000 1.045 198 V CB -0.738 31.111 31.823 0.042 0.000 0.681 198 V HN 0.700 nan 8.190 nan 0.000 0.459 199 H N -1.498 117.551 119.070 -0.034 0.000 2.894 199 H HA 0.813 5.369 4.556 0.001 0.000 0.368 199 H C -1.465 173.946 175.328 0.139 0.000 1.181 199 H CA -0.571 55.491 56.048 0.023 0.000 1.146 199 H CB 2.326 32.032 29.762 -0.094 0.000 1.839 199 H HN 0.033 nan 8.280 nan 0.000 0.557 200 V N 3.076 122.825 119.914 -0.275 0.000 2.653 200 V HA 0.559 4.679 4.120 0.001 0.000 0.298 200 V C 0.439 176.423 176.094 -0.183 0.000 1.097 200 V CA -0.012 62.194 62.300 -0.157 0.000 0.908 200 V CB 0.970 32.677 31.823 -0.194 0.000 1.024 200 V HN 1.262 nan 8.190 nan 0.000 0.435 201 G N 4.061 112.870 108.800 0.015 0.000 2.562 201 G HA2 0.219 4.179 3.960 0.001 0.000 0.250 201 G HA3 0.219 4.179 3.960 0.001 0.000 0.250 201 G C 0.641 175.603 174.900 0.103 0.000 1.269 201 G CA -0.122 44.997 45.100 0.031 0.000 0.919 201 G HN 2.480 nan 8.290 nan 0.000 0.574 202 A N -0.569 122.283 122.820 0.053 0.000 2.089 202 A HA 0.033 4.353 4.320 0.001 0.000 0.265 202 A C -0.168 177.524 177.584 0.180 0.000 1.315 202 A CA 2.053 54.146 52.037 0.093 0.000 0.768 202 A CB -1.129 17.911 19.000 0.067 0.000 1.112 202 A HN 0.882 nan 8.150 nan 0.000 0.336 203 P HA -0.142 nan 4.420 nan 0.000 0.217 203 P C 1.028 178.247 177.300 -0.135 0.000 1.148 203 P CA 1.676 64.755 63.100 -0.034 0.000 0.828 203 P CB 0.081 31.792 31.700 0.018 0.000 0.783 204 E N -0.730 119.435 120.200 -0.057 0.000 2.338 204 E HA -0.152 4.198 4.350 0.001 0.000 0.197 204 E C 1.897 178.442 176.600 -0.092 0.000 1.007 204 E CA 0.762 57.118 56.400 -0.072 0.000 0.849 204 E CB -0.801 28.878 29.700 -0.034 0.000 0.774 204 E HN 0.319 nan 8.360 nan 0.000 0.506 205 Q N -0.160 119.600 119.800 -0.067 0.000 2.436 205 Q HA 0.025 4.365 4.340 0.001 0.000 0.209 205 Q C 1.682 177.526 176.000 -0.259 0.000 0.965 205 Q CA 0.725 56.481 55.803 -0.079 0.000 0.910 205 Q CB 0.133 28.921 28.738 0.083 0.000 0.980 205 Q HN 0.573 nan 8.270 nan 0.000 0.491 206 I N -4.845 115.466 120.570 -0.432 0.000 3.936 206 I HA 0.478 4.648 4.170 0.001 0.000 0.330 206 I C 0.492 176.420 176.117 -0.314 0.000 1.509 206 I CA 0.038 61.038 61.300 -0.499 0.000 1.126 206 I CB 0.273 37.772 38.000 -0.835 0.000 1.115 206 I HN 0.031 nan 8.210 nan 0.000 0.424 207 G N 2.782 111.450 108.800 -0.221 0.000 2.291 207 G HA2 -0.192 3.769 3.960 0.001 0.000 0.271 207 G HA3 -0.192 3.769 3.960 0.001 0.000 0.271 207 G C -0.380 174.438 174.900 -0.137 0.000 1.099 207 G CA -0.037 44.974 45.100 -0.147 0.000 0.919 207 G HN 0.510 nan 8.290 nan 0.000 0.496 208 I N 0.368 120.844 120.570 -0.156 0.000 2.476 208 I HA 0.282 4.452 4.170 0.001 0.000 0.281 208 I C 0.808 176.881 176.117 -0.074 0.000 1.040 208 I CA -0.645 60.579 61.300 -0.126 0.000 1.094 208 I CB 1.847 39.692 38.000 -0.258 0.000 1.219 208 I HN 0.023 nan 8.210 nan 0.000 0.450 209 S N 3.424 119.106 115.700 -0.030 0.000 2.634 209 S HA 0.152 4.622 4.470 0.001 0.000 0.221 209 S C -0.040 174.566 174.600 0.010 0.000 0.952 209 S CA 0.137 58.330 58.200 -0.012 0.000 0.930 209 S CB -0.291 62.904 63.200 -0.009 0.000 0.780 209 S HN 0.641 nan 8.310 nan 0.000 0.498 210 D N 0.222 120.637 120.400 0.026 0.000 2.085 210 D HA 0.040 4.681 4.640 0.001 0.000 0.147 210 D C 0.122 176.490 176.300 0.113 0.000 1.121 210 D CA -0.121 53.912 54.000 0.055 0.000 0.941 210 D CB 0.429 41.260 40.800 0.052 0.000 2.846 210 D HN 0.020 nan 8.370 nan 0.000 0.517 211 L N 1.410 122.700 121.223 0.112 0.000 2.549 211 L HA -0.077 4.263 4.340 0.001 0.000 0.229 211 L C 2.243 179.270 176.870 0.261 0.000 1.158 211 L CA 0.541 55.513 54.840 0.220 0.000 0.842 211 L CB -0.224 41.921 42.059 0.143 0.000 0.952 211 L HN 0.213 nan 8.230 nan 0.000 0.452 212 S N -0.137 115.656 115.700 0.155 0.000 2.353 212 S HA -0.184 4.286 4.470 0.001 0.000 0.222 212 S C 1.247 175.910 174.600 0.105 0.000 1.035 212 S CA 1.334 59.601 58.200 0.111 0.000 1.025 212 S CB -0.117 63.126 63.200 0.073 0.000 0.902 212 S HN 0.168 nan 8.310 nan 0.000 0.440 213 K N 2.950 123.414 120.400 0.107 0.000 2.231 213 K HA 0.318 4.638 4.320 0.001 0.000 0.255 213 K C -2.956 173.668 176.600 0.039 0.000 1.108 213 K CA -2.571 53.751 56.287 0.058 0.000 0.997 213 K CB 0.403 32.927 32.500 0.040 0.000 1.549 213 K HN 0.037 nan 8.250 nan 0.000 0.419 214 P HA 0.099 nan 4.420 nan 0.000 0.271 214 P C -0.329 176.751 177.300 -0.367 0.000 1.233 214 P CA -0.223 62.602 63.100 -0.458 0.000 0.789 214 P CB 0.756 32.132 31.700 -0.540 0.000 0.951 215 D N -0.741 119.318 120.400 -0.569 0.000 2.312 215 D HA -0.011 4.629 4.640 0.001 0.000 0.211 215 D C -0.223 175.620 176.300 -0.761 0.000 0.964 215 D CA 1.229 54.838 54.000 -0.652 0.000 0.877 215 D CB -0.229 40.033 40.800 -0.895 0.000 0.924 215 D HN 0.273 nan 8.370 nan 0.000 0.515 216 F N 0.110 119.983 119.950 -0.129 0.000 2.622 216 F HA 0.421 4.948 4.527 0.001 0.000 0.338 216 F C 1.151 176.911 175.800 -0.066 0.000 1.334 216 F CA -1.027 56.934 58.000 -0.065 0.000 1.179 216 F CB 0.541 39.518 39.000 -0.038 0.000 1.471 216 F HN -0.080 nan 8.300 nan 0.000 0.576 217 G N 1.412 110.257 108.800 0.075 0.000 2.566 217 G HA2 -0.213 3.747 3.960 0.001 0.000 0.308 217 G HA3 -0.213 3.747 3.960 0.001 0.000 0.308 217 G C 0.096 175.007 174.900 0.018 0.000 1.317 217 G CA 0.622 45.748 45.100 0.043 0.000 0.930 217 G HN 0.747 nan 8.290 nan 0.000 0.547 218 D N -2.872 117.544 120.400 0.028 0.000 3.455 218 D HA 0.382 5.022 4.640 0.001 0.000 0.216 218 D C 0.024 176.339 176.300 0.025 0.000 1.510 218 D CA 4.012 58.028 54.000 0.026 0.000 1.128 218 D CB -1.099 39.719 40.800 0.030 0.000 0.680 218 D HN 2.669 nan 8.370 nan 0.000 0.828 219 A N -1.921 120.922 122.820 0.037 0.000 1.959 219 A HA 0.466 4.786 4.320 0.001 0.000 0.453 219 A C -1.255 176.368 177.584 0.064 0.000 0.450 219 A CA -0.064 52.010 52.037 0.062 0.000 0.404 219 A CB -0.272 18.762 19.000 0.056 0.000 2.455 219 A HN 1.016 nan 8.150 nan 0.000 0.417 220 V N 2.976 122.939 119.914 0.083 0.000 2.960 220 V HA 0.674 4.794 4.120 0.001 0.000 0.315 220 V C 0.192 176.321 176.094 0.057 0.000 1.087 220 V CA -1.073 61.266 62.300 0.065 0.000 0.982 220 V CB 2.085 33.950 31.823 0.070 0.000 1.039 220 V HN 0.863 nan 8.190 nan 0.000 0.437 221 R N 2.549 123.074 120.500 0.041 0.000 2.272 221 R HA 0.298 4.639 4.340 0.001 0.000 0.334 221 R C -0.614 175.704 176.300 0.030 0.000 1.117 221 R CA -0.330 55.790 56.100 0.033 0.000 0.966 221 R CB 0.227 30.542 30.300 0.025 0.000 1.049 221 R HN 0.536 nan 8.270 nan 0.000 0.477 222 I N 3.532 124.121 120.570 0.031 0.000 2.276 222 I HA 0.117 4.287 4.170 0.001 0.000 0.290 222 I C -0.040 176.086 176.117 0.015 0.000 1.109 222 I CA -0.509 60.803 61.300 0.021 0.000 1.229 222 I CB 0.250 38.262 38.000 0.021 0.000 1.452 222 I HN 0.361 nan 8.210 nan 0.000 0.497 223 E N 7.524 127.731 120.200 0.012 0.000 2.410 223 E HA 0.232 4.583 4.350 0.001 0.000 0.255 223 E C -2.293 174.311 176.600 0.006 0.000 1.194 223 E CA -1.025 55.381 56.400 0.009 0.000 0.955 223 E CB -0.093 29.612 29.700 0.008 0.000 0.988 223 E HN 0.432 nan 8.360 nan 0.000 0.461 224 P HA 0.161 nan 4.420 nan 0.000 0.276 224 P C 0.055 177.356 177.300 0.001 0.000 1.264 224 P CA 0.662 63.764 63.100 0.003 0.000 0.769 224 P CB 0.794 32.497 31.700 0.004 0.000 0.840 225 G N 2.091 110.890 108.800 -0.002 0.000 2.184 225 G HA2 -0.173 3.787 3.960 0.001 0.000 0.206 225 G HA3 -0.173 3.787 3.960 0.001 0.000 0.206 225 G C 0.051 174.948 174.900 -0.005 0.000 0.995 225 G CA -0.428 44.670 45.100 -0.003 0.000 0.651 225 G HN 0.503 nan 8.290 nan 0.000 0.511 226 E N -0.761 119.435 120.200 -0.006 0.000 2.232 226 E HA 0.699 5.049 4.350 0.001 0.000 0.264 226 E C -0.639 175.949 176.600 -0.021 0.000 0.973 226 E CA -0.818 55.577 56.400 -0.009 0.000 0.849 226 E CB 2.567 32.264 29.700 -0.004 0.000 1.198 226 E HN 0.174 nan 8.360 nan 0.000 0.407 227 V N 2.474 122.368 119.914 -0.035 0.000 2.668 227 V HA 0.244 4.364 4.120 0.001 0.000 0.304 227 V C -2.527 173.495 176.094 -0.120 0.000 1.071 227 V CA -2.030 60.233 62.300 -0.061 0.000 0.894 227 V CB 1.675 33.462 31.823 -0.060 0.000 1.008 227 V HN 0.585 nan 8.190 nan 0.000 0.425 228 P HA 0.063 nan 4.420 nan 0.000 0.257 228 P C -0.608 176.334 177.300 -0.597 0.000 1.189 228 P CA 0.458 63.321 63.100 -0.395 0.000 0.780 228 P CB 0.270 31.785 31.700 -0.307 0.000 0.772 229 V N 6.201 125.770 119.914 -0.575 0.000 2.357 229 V HA 0.362 4.483 4.120 0.001 0.000 0.284 229 V C 0.011 175.673 176.094 -0.720 0.000 1.018 229 V CA -0.398 61.549 62.300 -0.589 0.000 0.841 229 V CB 0.402 31.961 31.823 -0.441 0.000 0.991 229 V HN 0.305 nan 8.190 nan 0.000 0.437 230 F N 3.442 123.208 119.950 -0.307 0.000 2.397 230 F HA 0.603 5.131 4.527 0.000 0.000 0.331 230 F C 0.186 175.817 175.800 -0.281 0.000 1.090 230 F CA -0.406 57.525 58.000 -0.115 0.000 1.065 230 F CB 1.246 40.245 39.000 -0.003 0.000 1.184 230 F HN 0.346 nan 8.300 nan 0.000 0.499 231 W N 0.650 122.109 121.300 0.265 0.000 2.962 231 W HA 0.707 5.367 4.660 0.000 0.000 0.341 231 W C -0.812 175.812 176.519 0.175 0.000 1.155 231 W CA -1.548 55.903 57.345 0.175 0.000 1.165 231 W CB 2.057 31.588 29.460 0.117 0.000 1.435 231 W HN 0.553 nan 8.180 nan 0.000 0.546 232 A N 1.359 124.414 122.820 0.392 0.000 2.306 232 A HA 0.788 5.108 4.320 0.001 0.000 0.314 232 A C -0.710 177.018 177.584 0.239 0.000 1.164 232 A CA -0.011 52.183 52.037 0.262 0.000 0.822 232 A CB 1.166 20.276 19.000 0.184 0.000 1.130 232 A HN 0.650 nan 8.150 nan 0.000 0.496 233 C N -0.267 119.152 119.300 0.199 0.000 3.336 233 C HA 0.596 5.056 4.460 0.001 0.000 0.339 233 C C 1.759 176.840 174.990 0.152 0.000 1.468 233 C CA 0.129 59.244 59.018 0.162 0.000 1.287 233 C CB 1.413 29.241 27.740 0.146 0.000 1.682 233 C HN 1.207 nan 8.230 nan 0.000 0.451 234 G N 0.739 109.627 108.800 0.147 0.000 2.615 234 G HA2 -0.040 3.921 3.960 0.001 0.000 0.213 234 G HA3 -0.040 3.921 3.960 0.001 0.000 0.213 234 G C 0.996 175.969 174.900 0.122 0.000 1.135 234 G CA 1.492 46.692 45.100 0.167 0.000 0.772 234 G HN 0.664 nan 8.290 nan 0.000 0.542 235 V N 0.299 120.270 119.914 0.095 0.000 2.346 235 V HA -0.136 3.984 4.120 0.001 0.000 0.244 235 V C 2.961 179.080 176.094 0.042 0.000 1.037 235 V CA 2.131 64.441 62.300 0.016 0.000 1.029 235 V CB -1.142 30.686 31.823 0.009 0.000 0.663 235 V HN 0.327 nan 8.190 nan 0.000 0.454 236 T N 1.662 116.284 114.554 0.114 0.000 2.607 236 T HA -0.141 4.209 4.350 0.001 0.000 0.267 236 T C 0.195 174.938 174.700 0.072 0.000 1.049 236 T CA 2.399 64.572 62.100 0.121 0.000 1.162 236 T CB -1.506 67.461 68.868 0.164 0.000 0.863 236 T HN 0.512 nan 8.240 nan 0.000 0.424 237 P HA -0.168 nan 4.420 nan 0.000 0.216 237 P C 1.606 178.905 177.300 -0.002 0.000 1.150 237 P CA 1.508 64.662 63.100 0.090 0.000 0.837 237 P CB -0.046 31.827 31.700 0.287 0.000 0.786 238 Q N 0.365 120.129 119.800 -0.060 0.000 2.016 238 Q HA -0.123 4.217 4.340 0.001 0.000 0.200 238 Q C 2.301 178.122 176.000 -0.299 0.000 0.978 238 Q CA 2.011 57.665 55.803 -0.249 0.000 0.833 238 Q CB -0.809 27.766 28.738 -0.271 0.000 0.895 238 Q HN 0.101 nan 8.270 nan 0.000 0.427 239 A N 0.731 123.446 122.820 -0.176 0.000 1.978 239 A HA -0.145 4.175 4.320 0.001 0.000 0.220 239 A C 2.226 179.721 177.584 -0.148 0.000 1.170 239 A CA 1.730 53.689 52.037 -0.129 0.000 0.636 239 A CB -0.974 18.039 19.000 0.020 0.000 0.810 239 A HN 0.606 nan 8.150 nan 0.000 0.448 240 A N 0.053 122.770 122.820 -0.172 0.000 1.832 240 A HA 0.004 4.324 4.320 0.001 0.000 0.214 240 A C 2.352 179.801 177.584 -0.225 0.000 1.200 240 A CA 2.417 54.321 52.037 -0.221 0.000 0.610 240 A CB -1.439 17.280 19.000 -0.468 0.000 0.842 240 A HN 1.105 nan 8.150 nan 0.000 0.444 241 V N -1.921 117.832 119.914 -0.267 0.000 2.282 241 V HA -0.377 3.744 4.120 0.001 0.000 0.249 241 V C 2.395 178.281 176.094 -0.347 0.000 1.057 241 V CA 2.472 64.589 62.300 -0.306 0.000 1.032 241 V CB -1.273 30.311 31.823 -0.398 0.000 0.645 241 V HN 0.519 nan 8.190 nan 0.000 0.447 242 M N 1.111 120.479 119.600 -0.387 0.000 2.082 242 M HA -0.163 4.317 4.480 0.001 0.000 0.258 242 M C 2.471 178.650 176.300 -0.201 0.000 1.071 242 M CA 2.754 57.836 55.300 -0.364 0.000 1.103 242 M CB -0.748 31.599 32.600 -0.422 0.000 1.307 242 M HN 0.512 nan 8.290 nan 0.000 0.409 243 A N -1.078 121.656 122.820 -0.143 0.000 2.172 243 A HA -0.046 4.275 4.320 0.001 0.000 0.216 243 A C 1.977 179.534 177.584 -0.044 0.000 1.154 243 A CA 1.426 53.420 52.037 -0.070 0.000 0.701 243 A CB -0.476 18.499 19.000 -0.042 0.000 0.789 243 A HN 0.468 nan 8.150 nan 0.000 0.465 244 S N -1.145 114.518 115.700 -0.062 0.000 2.577 244 S HA 0.373 4.843 4.470 0.001 0.000 0.219 244 S C 1.180 175.799 174.600 0.032 0.000 0.962 244 S CA 0.502 58.717 58.200 0.025 0.000 0.921 244 S CB 0.022 63.286 63.200 0.107 0.000 0.789 244 S HN 1.531 nan 8.310 nan 0.000 0.497 245 G N 1.777 110.535 108.800 -0.070 0.000 2.272 245 G HA2 -0.233 3.727 3.960 0.001 0.000 0.280 245 G HA3 -0.233 3.727 3.960 0.001 0.000 0.280 245 G C -0.056 174.722 174.900 -0.203 0.000 1.067 245 G CA -0.084 44.973 45.100 -0.072 0.000 0.902 245 G HN 0.410 nan 8.290 nan 0.000 0.500 246 V N 1.206 120.824 119.914 -0.493 0.000 2.439 246 V HA 0.172 4.292 4.120 0.001 0.000 0.271 246 V C 0.431 176.265 176.094 -0.433 0.000 1.040 246 V CA -0.607 61.159 62.300 -0.891 0.000 1.002 246 V CB 0.964 32.094 31.823 -1.155 0.000 1.000 246 V HN 0.342 nan 8.190 nan 0.000 0.477 247 P HA -0.189 nan 4.420 nan 0.000 0.215 247 P C 0.092 177.406 177.300 0.024 0.000 1.163 247 P CA 1.620 64.682 63.100 -0.064 0.000 0.894 247 P CB 0.290 31.998 31.700 0.013 0.000 0.791 248 F N -0.171 119.654 119.950 -0.208 0.000 2.547 248 F HA 0.640 5.167 4.527 0.001 0.000 0.316 248 F C -1.375 174.306 175.800 -0.198 0.000 1.121 248 F CA -1.029 56.878 58.000 -0.154 0.000 0.911 248 F CB 1.986 40.910 39.000 -0.127 0.000 1.179 248 F HN 0.096 nan 8.300 nan 0.000 0.443 249 A N 6.330 128.623 122.820 -0.878 0.000 2.574 249 A HA 0.802 5.122 4.320 0.001 0.000 0.297 249 A C -1.906 175.314 177.584 -0.607 0.000 1.062 249 A CA -0.595 51.020 52.037 -0.703 0.000 0.686 249 A CB 1.263 19.974 19.000 -0.482 0.000 1.285 249 A HN 0.691 nan 8.150 nan 0.000 0.403 250 I N 1.750 122.055 120.570 -0.441 0.000 2.465 250 I HA 0.644 4.814 4.170 0.001 0.000 0.291 250 I C 0.269 176.365 176.117 -0.035 0.000 1.014 250 I CA -0.401 60.782 61.300 -0.194 0.000 1.093 250 I CB 2.588 40.465 38.000 -0.205 0.000 1.267 250 I HN 0.884 nan 8.210 nan 0.000 0.431 251 T N 0.222 114.837 114.554 0.102 0.000 2.838 251 T HA 0.551 4.901 4.350 0.001 0.000 0.292 251 T C -0.595 174.127 174.700 0.037 0.000 1.113 251 T CA -0.913 61.186 62.100 -0.001 0.000 1.008 251 T CB 1.506 70.336 68.868 -0.064 0.000 1.259 251 T HN 0.641 nan 8.240 nan 0.000 0.520 252 H N 0.084 119.225 119.070 0.119 0.000 2.508 252 H HA 0.778 5.334 4.556 0.000 0.000 0.358 252 H C -0.041 175.304 175.328 0.029 0.000 1.212 252 H CA -0.730 55.322 56.048 0.006 0.000 1.356 252 H CB 0.168 29.928 29.762 -0.003 0.000 1.525 252 H HN 0.952 nan 8.280 nan 0.000 0.578 253 A N 2.179 125.091 122.820 0.153 0.000 2.301 253 A HA 0.377 4.698 4.320 0.001 0.000 0.312 253 A C -2.390 175.383 177.584 0.315 0.000 1.182 253 A CA -2.005 50.105 52.037 0.121 0.000 0.826 253 A CB -0.194 18.763 19.000 -0.071 0.000 1.134 253 A HN 0.785 nan 8.150 nan 0.000 0.501 254 P HA -0.063 nan 4.420 nan 0.000 0.259 254 P C 0.972 178.361 177.300 0.149 0.000 1.155 254 P CA 2.097 65.309 63.100 0.188 0.000 0.759 254 P CB 0.240 31.994 31.700 0.091 0.000 0.753 255 G N 2.392 111.185 108.800 -0.013 0.000 2.184 255 G HA2 -0.224 3.737 3.960 0.001 0.000 0.264 255 G HA3 -0.224 3.737 3.960 0.001 0.000 0.264 255 G C 0.283 174.923 174.900 -0.434 0.000 0.975 255 G CA -0.118 44.863 45.100 -0.198 0.000 0.642 255 G HN 0.792 nan 8.290 nan 0.000 0.536 256 H N -0.268 118.731 119.070 -0.119 0.000 2.355 256 H HA 0.448 5.004 4.556 0.000 0.000 0.232 256 H C 0.766 175.966 175.328 -0.213 0.000 1.422 256 H CA -0.430 55.508 56.048 -0.184 0.000 1.261 256 H CB 0.139 29.788 29.762 -0.189 0.000 1.595 256 H HN 0.281 nan 8.280 nan 0.000 0.529 257 M N 0.417 119.914 119.600 -0.171 0.000 2.055 257 M HA 0.112 4.592 4.480 0.001 0.000 0.279 257 M C 0.091 176.384 176.300 -0.013 0.000 1.236 257 M CA -0.290 54.923 55.300 -0.145 0.000 1.074 257 M CB 0.393 32.893 32.600 -0.167 0.000 1.394 257 M HN 0.210 nan 8.290 nan 0.000 0.492 258 F N 1.608 121.511 119.950 -0.079 0.000 2.391 258 F HA 0.521 5.049 4.527 0.001 0.000 0.359 258 F C -0.719 175.090 175.800 0.016 0.000 1.122 258 F CA -1.011 56.980 58.000 -0.015 0.000 1.120 258 F CB 0.158 39.183 39.000 0.042 0.000 1.142 258 F HN 0.301 nan 8.300 nan 0.000 0.483 259 I N 6.654 126.906 120.570 -0.531 0.000 2.337 259 I HA 0.138 4.308 4.170 0.001 0.000 0.291 259 I C 0.745 176.433 176.117 -0.715 0.000 1.046 259 I CA -0.329 60.714 61.300 -0.428 0.000 1.324 259 I CB 0.806 38.687 38.000 -0.198 0.000 1.409 259 I HN 0.682 nan 8.210 nan 0.000 0.494 260 T N 0.821 115.133 114.554 -0.404 0.000 2.770 260 T HA 0.180 4.530 4.350 0.001 0.000 0.281 260 T C 0.516 175.156 174.700 -0.099 0.000 0.981 260 T CA -0.595 61.356 62.100 -0.248 0.000 0.955 260 T CB 1.229 70.092 68.868 -0.009 0.000 1.060 260 T HN 0.457 nan 8.240 nan 0.000 0.531 261 D N -0.166 120.233 120.400 -0.003 0.000 2.363 261 D HA 0.242 4.882 4.640 0.001 0.000 0.214 261 D C -0.033 176.416 176.300 0.248 0.000 1.093 261 D CA -0.059 53.972 54.000 0.052 0.000 0.837 261 D CB 0.079 40.887 40.800 0.015 0.000 0.948 261 D HN 0.391 nan 8.370 nan 0.000 0.507 262 I N 3.468 124.165 120.570 0.213 0.000 2.325 262 I HA 0.182 4.352 4.170 0.001 0.000 0.291 262 I C -2.189 174.004 176.117 0.126 0.000 1.019 262 I CA -2.677 58.720 61.300 0.161 0.000 1.302 262 I CB 0.993 39.051 38.000 0.096 0.000 1.401 262 I HN -0.288 nan 8.210 nan 0.000 0.485 263 P HA 0.070 nan 4.420 nan 0.000 0.282 263 P C -0.160 177.033 177.300 -0.179 0.000 1.262 263 P CA -0.387 62.525 63.100 -0.314 0.000 0.773 263 P CB 0.922 32.402 31.700 -0.367 0.000 0.879 264 D N 2.538 122.825 120.400 -0.187 0.000 2.773 264 D HA -0.026 4.614 4.640 0.001 0.000 0.225 264 D C 0.685 176.926 176.300 -0.099 0.000 1.065 264 D CA 1.117 55.052 54.000 -0.108 0.000 1.308 264 D CB -0.517 40.221 40.800 -0.104 0.000 1.144 264 D HN 0.338 nan 8.370 nan 0.000 0.462 265 T N -1.532 112.974 114.554 -0.080 0.000 3.524 265 T HA 0.280 4.631 4.350 0.001 0.000 0.300 265 T C -0.064 174.615 174.700 -0.036 0.000 0.872 265 T CA 0.146 62.209 62.100 -0.061 0.000 0.888 265 T CB 0.074 68.893 68.868 -0.081 0.000 1.216 265 T HN 0.220 nan 8.240 nan 0.000 0.724 266 A N 0.000 122.805 122.820 -0.024 0.000 2.254 266 A HA 0.000 4.320 4.320 0.001 0.000 0.244 266 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 266 A CB 0.000 19.003 19.000 0.005 0.000 0.831 266 A HN 0.000 nan 8.150 nan 0.000 0.486