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 2uz3_1_B DATA FIRST_RESID 11 DATA SEQUENCE IGWIEFITGP MFAGKTAELI RRLHRLEYAD VKYLVFKPKI DTRSIRNIQS DATA SEQUENCE RTGTSLPSVE VESAPEILNY IMSNSFNDET KVIGIDEVQF FDDRICEVAN DATA SEQUENCE ILAENGFVVI ISGLDKNFKG EPFGPIAKLF TYADKITKLT AICNECGAEA DATA SEQUENCE THSLRKIDGK HADYNDDIVK IGCQEFYSAV CRHHHKVPNR PYLNSNSEEF DATA SEQUENCE IKFFKNK 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 I HA 0.000 nan 4.170 nan 0.000 0.288 11 I C 0.000 176.203 176.117 0.144 0.000 1.063 11 I CA 0.000 61.383 61.300 0.139 0.000 1.566 11 I CB 0.000 38.120 38.000 0.199 0.000 1.214 12 G N 0.838 109.753 108.800 0.191 0.000 3.233 12 G HA2 0.235 4.196 3.960 0.001 0.000 0.686 12 G HA3 0.235 4.196 3.960 0.001 0.000 0.686 12 G C -1.625 173.443 174.900 0.280 0.000 1.153 12 G CA -0.186 44.966 45.100 0.086 0.000 0.853 12 G HN 1.671 nan 8.290 nan 0.000 0.582 13 W N 1.222 122.555 121.300 0.056 0.000 3.059 13 W HA 0.783 5.444 4.660 0.001 0.000 0.329 13 W C -1.295 175.255 176.519 0.053 0.000 1.246 13 W CA -1.858 55.517 57.345 0.050 0.000 1.190 13 W CB 0.805 30.293 29.460 0.047 0.000 1.423 13 W HN 0.597 nan 8.180 nan 0.000 0.571 14 I N 2.313 123.080 120.570 0.328 0.000 2.378 14 I HA 0.341 4.512 4.170 0.001 0.000 0.291 14 I C -0.392 175.921 176.117 0.327 0.000 0.992 14 I CA -1.018 60.404 61.300 0.204 0.000 1.154 14 I CB 1.691 39.757 38.000 0.109 0.000 1.315 14 I HN 0.448 nan 8.210 nan 0.000 0.448 15 E N 5.286 125.651 120.200 0.275 0.000 2.171 15 E HA 0.409 4.760 4.350 0.001 0.000 0.271 15 E C -1.454 175.296 176.600 0.250 0.000 0.916 15 E CA -0.671 55.894 56.400 0.274 0.000 0.774 15 E CB 2.637 32.505 29.700 0.281 0.000 1.128 15 E HN 0.294 nan 8.360 nan 0.000 0.403 16 F N 4.214 124.179 119.950 0.024 0.000 2.427 16 F HA 0.464 4.992 4.527 0.001 0.000 0.348 16 F C -1.092 174.676 175.800 -0.053 0.000 1.125 16 F CA -1.447 56.518 58.000 -0.057 0.000 0.989 16 F CB 0.513 39.430 39.000 -0.139 0.000 1.165 16 F HN 0.346 nan 8.300 nan 0.000 0.442 17 I N 5.803 126.301 120.570 -0.121 0.000 2.321 17 I HA 0.424 4.595 4.170 0.001 0.000 0.291 17 I C 0.179 175.977 176.117 -0.532 0.000 0.998 17 I CA -0.180 60.962 61.300 -0.263 0.000 1.227 17 I CB 1.718 39.663 38.000 -0.092 0.000 1.368 17 I HN 0.606 nan 8.210 nan 0.000 0.466 18 T N 3.411 117.626 114.554 -0.565 0.000 2.681 18 T HA 0.891 5.241 4.350 0.001 0.000 0.296 18 T C -0.582 173.961 174.700 -0.261 0.000 1.157 18 T CA 0.093 61.854 62.100 -0.565 0.000 1.025 18 T CB 1.872 70.110 68.868 -1.051 0.000 1.441 18 T HN 1.039 nan 8.240 nan 0.000 0.504 19 G N 1.215 109.912 108.800 -0.173 0.000 2.347 19 G HA2 0.265 4.226 3.960 0.001 0.000 0.341 19 G HA3 0.265 4.226 3.960 0.001 0.000 0.341 19 G C -3.333 171.520 174.900 -0.079 0.000 1.287 19 G CA -0.298 44.747 45.100 -0.092 0.000 0.984 19 G HN 0.691 nan 8.290 nan 0.000 0.526 20 P HA 0.423 nan 4.420 nan 0.000 0.297 20 P C 0.409 177.662 177.300 -0.077 0.000 1.303 20 P CA -0.480 62.599 63.100 -0.036 0.000 0.753 20 P CB 0.495 32.213 31.700 0.031 0.000 1.281 21 M N -1.270 118.251 119.600 -0.131 0.000 2.226 21 M HA 0.162 4.643 4.480 0.001 0.000 0.324 21 M C 0.284 176.430 176.300 -0.258 0.000 1.112 21 M CA 0.534 55.591 55.300 -0.405 0.000 1.176 21 M CB -0.690 31.451 32.600 -0.764 0.000 1.430 21 M HN 0.350 nan 8.290 nan 0.000 0.462 22 F N -1.374 118.586 119.950 0.016 0.000 2.988 22 F HA -0.286 4.242 4.527 0.001 0.000 0.287 22 F C 1.004 176.815 175.800 0.018 0.000 0.781 22 F CA 0.275 58.290 58.000 0.025 0.000 1.221 22 F CB -2.098 36.928 39.000 0.043 0.000 1.392 22 F HN 0.710 nan 8.300 nan 0.000 0.425 23 A N 0.036 122.907 122.820 0.085 0.000 2.252 23 A HA 0.570 4.891 4.320 0.001 0.000 0.213 23 A C 1.958 179.561 177.584 0.032 0.000 1.188 23 A CA 0.943 53.014 52.037 0.058 0.000 0.863 23 A CB -0.041 18.969 19.000 0.016 0.000 0.893 23 A HN 1.664 nan 8.150 nan 0.000 0.495 24 G N 0.180 108.992 108.800 0.021 0.000 2.165 24 G HA2 -0.249 3.711 3.960 0.001 0.000 0.226 24 G HA3 -0.249 3.711 3.960 0.001 0.000 0.226 24 G C 0.740 175.630 174.900 -0.017 0.000 1.035 24 G CA 0.632 45.738 45.100 0.011 0.000 0.744 24 G HN 0.475 nan 8.290 nan 0.000 0.501 25 K N -0.719 119.656 120.400 -0.041 0.000 2.002 25 K HA -0.076 4.244 4.320 0.001 0.000 0.209 25 K C 2.601 179.172 176.600 -0.049 0.000 1.048 25 K CA 1.875 58.126 56.287 -0.060 0.000 0.930 25 K CB -0.279 32.168 32.500 -0.089 0.000 0.714 25 K HN 0.324 nan 8.250 nan 0.000 0.438 26 T N 1.019 115.546 114.554 -0.045 0.000 2.788 26 T HA -0.118 4.232 4.350 0.001 0.000 0.268 26 T C 1.930 176.605 174.700 -0.042 0.000 1.044 26 T CA 1.250 63.325 62.100 -0.042 0.000 1.139 26 T CB -0.221 68.625 68.868 -0.037 0.000 0.867 26 T HN 0.344 nan 8.240 nan 0.000 0.454 27 A N 1.461 124.266 122.820 -0.025 0.000 1.908 27 A HA -0.154 4.167 4.320 0.001 0.000 0.218 27 A C 2.178 179.750 177.584 -0.021 0.000 1.181 27 A CA 2.116 54.144 52.037 -0.014 0.000 0.627 27 A CB -0.586 18.419 19.000 0.010 0.000 0.818 27 A HN 0.505 nan 8.150 nan 0.000 0.445 28 E N -0.302 119.886 120.200 -0.021 0.000 2.106 28 E HA -0.145 4.206 4.350 0.001 0.000 0.192 28 E C 1.767 178.346 176.600 -0.035 0.000 0.984 28 E CA 1.206 57.595 56.400 -0.019 0.000 0.806 28 E CB -0.406 29.284 29.700 -0.018 0.000 0.750 28 E HN 0.409 nan 8.360 nan 0.000 0.458 29 L N 0.396 121.589 121.223 -0.050 0.000 2.012 29 L HA -0.078 4.263 4.340 0.001 0.000 0.210 29 L C 2.175 178.967 176.870 -0.131 0.000 1.073 29 L CA 1.746 56.544 54.840 -0.071 0.000 0.748 29 L CB -0.589 41.434 42.059 -0.060 0.000 0.891 29 L HN 0.296 nan 8.230 nan 0.000 0.431 30 I N -0.610 119.869 120.570 -0.151 0.000 2.226 30 I HA -0.292 3.878 4.170 0.001 0.000 0.245 30 I C 2.785 178.737 176.117 -0.275 0.000 1.100 30 I CA 1.434 62.568 61.300 -0.276 0.000 1.374 30 I CB -0.388 37.461 38.000 -0.252 0.000 1.057 30 I HN 0.344 nan 8.210 nan 0.000 0.413 31 R N 1.189 121.633 120.500 -0.095 0.000 2.083 31 R HA -0.205 4.135 4.340 0.001 0.000 0.237 31 R C 2.406 178.719 176.300 0.021 0.000 1.137 31 R CA 1.722 57.836 56.100 0.024 0.000 0.951 31 R CB -0.175 30.150 30.300 0.042 0.000 0.851 31 R HN 0.316 nan 8.270 nan 0.000 0.434 32 R N 0.076 120.558 120.500 -0.029 0.000 2.092 32 R HA -0.053 4.288 4.340 0.001 0.000 0.231 32 R C 2.448 178.702 176.300 -0.076 0.000 1.119 32 R CA 1.280 57.371 56.100 -0.015 0.000 0.970 32 R CB -0.255 30.042 30.300 -0.006 0.000 0.864 32 R HN 0.272 nan 8.270 nan 0.000 0.440 33 L N -0.463 120.625 121.223 -0.226 0.000 2.109 33 L HA -0.143 4.198 4.340 0.001 0.000 0.207 33 L C 2.373 179.066 176.870 -0.294 0.000 1.086 33 L CA 0.958 55.510 54.840 -0.479 0.000 0.760 33 L CB -0.549 40.960 42.059 -0.916 0.000 0.910 33 L HN 0.216 nan 8.230 nan 0.000 0.437 34 H N 0.556 119.538 119.070 -0.147 0.000 2.353 34 H HA -0.149 4.408 4.556 0.001 0.000 0.298 34 H C 2.440 177.792 175.328 0.039 0.000 1.103 34 H CA 1.409 57.436 56.048 -0.035 0.000 1.293 34 H CB -0.147 29.640 29.762 0.041 0.000 1.372 34 H HN 0.197 nan 8.280 nan 0.000 0.501 35 R N 0.028 120.673 120.500 0.242 0.000 2.133 35 R HA -0.142 4.199 4.340 0.001 0.000 0.247 35 R C 2.521 178.959 176.300 0.230 0.000 1.151 35 R CA 1.281 57.548 56.100 0.278 0.000 0.971 35 R CB -0.298 30.105 30.300 0.173 0.000 0.866 35 R HN 0.261 nan 8.270 nan 0.000 0.447 36 L N 0.220 121.529 121.223 0.142 0.000 2.201 36 L HA -0.126 4.214 4.340 0.001 0.000 0.212 36 L C 1.963 178.916 176.870 0.139 0.000 1.105 36 L CA 1.157 56.087 54.840 0.149 0.000 0.775 36 L CB -0.325 41.836 42.059 0.171 0.000 0.913 36 L HN 0.221 nan 8.230 nan 0.000 0.440 37 E N -0.475 119.776 120.200 0.086 0.000 2.150 37 E HA -0.198 4.153 4.350 0.001 0.000 0.193 37 E C 1.895 178.410 176.600 -0.141 0.000 0.985 37 E CA 1.162 57.533 56.400 -0.048 0.000 0.814 37 E CB -0.101 29.515 29.700 -0.140 0.000 0.752 37 E HN 0.556 nan 8.360 nan 0.000 0.466 38 Y N -0.092 120.253 120.300 0.074 0.000 2.509 38 Y HA -0.002 4.549 4.550 0.001 0.000 0.293 38 Y C 1.951 177.877 175.900 0.043 0.000 1.133 38 Y CA 0.553 58.680 58.100 0.045 0.000 1.283 38 Y CB 0.296 38.778 38.460 0.036 0.000 1.001 38 Y HN 0.021 nan 8.280 nan 0.000 0.555 39 A N -0.682 122.239 122.820 0.167 0.000 2.503 39 A HA 0.189 4.510 4.320 0.001 0.000 0.263 39 A C 0.458 178.086 177.584 0.074 0.000 1.258 39 A CA 0.436 52.542 52.037 0.115 0.000 0.936 39 A CB -0.211 18.857 19.000 0.113 0.000 1.070 39 A HN 0.381 nan 8.150 nan 0.000 0.522 40 D N -1.221 119.212 120.400 0.055 0.000 2.837 40 D HA -0.140 4.501 4.640 0.001 0.000 0.230 40 D C -0.539 175.778 176.300 0.028 0.000 1.152 40 D CA 0.937 54.951 54.000 0.024 0.000 0.736 40 D CB -1.646 39.162 40.800 0.013 0.000 1.084 40 D HN 0.224 nan 8.370 nan 0.000 0.429 41 V N 0.726 120.677 119.914 0.062 0.000 2.432 41 V HA 0.277 4.398 4.120 0.001 0.000 0.271 41 V C 0.922 177.070 176.094 0.089 0.000 1.046 41 V CA -0.398 61.945 62.300 0.071 0.000 0.945 41 V CB 1.476 33.354 31.823 0.091 0.000 0.992 41 V HN 0.058 nan 8.190 nan 0.000 0.471 42 K N 4.555 124.971 120.400 0.028 0.000 2.270 42 K HA 0.461 4.782 4.320 0.001 0.000 0.276 42 K C -0.569 176.070 176.600 0.066 0.000 1.023 42 K CA 0.042 56.302 56.287 -0.045 0.000 0.955 42 K CB 0.541 32.980 32.500 -0.101 0.000 0.975 42 K HN 0.685 nan 8.250 nan 0.000 0.471 43 Y N 0.414 120.718 120.300 0.006 0.000 2.638 43 Y HA 0.817 5.367 4.550 0.001 0.000 0.339 43 Y C -1.615 174.286 175.900 0.002 0.000 1.084 43 Y CA -1.777 56.339 58.100 0.027 0.000 1.068 43 Y CB 1.086 39.551 38.460 0.009 0.000 1.294 43 Y HN 0.290 nan 8.280 nan 0.000 0.480 44 L N 1.621 122.978 121.223 0.224 0.000 2.493 44 L HA 0.790 5.131 4.340 0.001 0.000 0.265 44 L C -1.972 174.873 176.870 -0.041 0.000 0.954 44 L CA -0.645 54.204 54.840 0.016 0.000 0.844 44 L CB 2.302 44.365 42.059 0.007 0.000 1.302 44 L HN 0.656 nan 8.230 nan 0.000 0.405 45 V N 4.988 124.784 119.914 -0.196 0.000 2.459 45 V HA 0.557 4.677 4.120 0.001 0.000 0.295 45 V C -0.495 175.336 176.094 -0.439 0.000 1.029 45 V CA -0.282 61.919 62.300 -0.164 0.000 0.874 45 V CB 1.373 33.173 31.823 -0.039 0.000 0.985 45 V HN 0.585 nan 8.190 nan 0.000 0.438 46 F N 2.902 122.822 119.950 -0.049 0.000 2.556 46 F HA 0.747 5.275 4.527 0.001 0.000 0.327 46 F C 0.171 175.996 175.800 0.042 0.000 1.059 46 F CA -0.704 57.269 58.000 -0.045 0.000 0.953 46 F CB 1.996 40.949 39.000 -0.077 0.000 1.227 46 F HN 0.278 nan 8.300 nan 0.000 0.478 47 K N 2.859 123.430 120.400 0.284 0.000 2.543 47 K HA 0.392 4.713 4.320 0.001 0.000 0.255 47 K C -3.056 173.638 176.600 0.157 0.000 0.934 47 K CA -2.011 54.387 56.287 0.186 0.000 0.810 47 K CB 2.501 35.039 32.500 0.063 0.000 1.315 47 K HN 0.160 nan 8.250 nan 0.000 0.433 48 P HA 0.087 nan 4.420 nan 0.000 0.274 48 P C -0.311 176.886 177.300 -0.172 0.000 1.237 48 P CA -0.236 62.687 63.100 -0.296 0.000 0.793 48 P CB 0.954 32.220 31.700 -0.724 0.000 0.977 49 K N 0.908 121.217 120.400 -0.153 0.000 2.167 49 K HA -0.047 4.274 4.320 0.001 0.000 0.203 49 K C 1.839 178.325 176.600 -0.190 0.000 1.052 49 K CA 1.282 57.493 56.287 -0.126 0.000 0.956 49 K CB -0.508 31.946 32.500 -0.077 0.000 0.735 49 K HN 0.397 nan 8.250 nan 0.000 0.451 50 I N 0.947 121.345 120.570 -0.288 0.000 2.335 50 I HA -0.183 3.987 4.170 0.001 0.000 0.251 50 I C 1.033 176.903 176.117 -0.412 0.000 1.129 50 I CA 0.972 62.054 61.300 -0.363 0.000 1.402 50 I CB -0.643 37.041 38.000 -0.526 0.000 1.069 50 I HN -0.052 nan 8.210 nan 0.000 0.424 51 D N 2.000 122.120 120.400 -0.467 0.000 2.383 51 D HA 0.046 4.687 4.640 0.001 0.000 0.245 51 D C 0.988 177.193 176.300 -0.158 0.000 1.263 51 D CA 0.272 54.075 54.000 -0.328 0.000 0.936 51 D CB 0.642 41.300 40.800 -0.237 0.000 1.053 51 D HN 0.354 nan 8.370 nan 0.000 0.507 52 T N 0.858 115.341 114.554 -0.118 0.000 3.272 52 T HA 0.137 4.488 4.350 0.001 0.000 0.250 52 T C 1.518 176.197 174.700 -0.035 0.000 1.082 52 T CA -0.153 61.906 62.100 -0.068 0.000 0.968 52 T CB 0.112 68.946 68.868 -0.056 0.000 1.015 52 T HN 0.239 nan 8.240 nan 0.000 0.563 53 R N 0.822 121.305 120.500 -0.028 0.000 2.115 53 R HA 0.171 4.512 4.340 0.001 0.000 0.226 53 R C 0.229 176.526 176.300 -0.006 0.000 1.100 53 R CA 0.561 56.657 56.100 -0.005 0.000 0.980 53 R CB 0.173 30.477 30.300 0.007 0.000 0.875 53 R HN 0.255 nan 8.270 nan 0.000 0.445 54 S N 0.398 116.089 115.700 -0.014 0.000 2.532 54 S HA 0.431 4.902 4.470 0.001 0.000 0.299 54 S C -0.670 173.919 174.600 -0.018 0.000 1.105 54 S CA -0.711 57.482 58.200 -0.012 0.000 1.018 54 S CB 2.112 65.307 63.200 -0.009 0.000 1.021 54 S HN 0.031 nan 8.310 nan 0.000 0.483 55 I N 4.238 124.799 120.570 -0.015 0.000 2.336 55 I HA 0.343 4.514 4.170 0.001 0.000 0.292 55 I C 1.183 177.291 176.117 -0.015 0.000 0.991 55 I CA -0.551 60.739 61.300 -0.017 0.000 1.227 55 I CB 0.960 38.952 38.000 -0.014 0.000 1.366 55 I HN 0.885 nan 8.210 nan 0.000 0.466 56 R N 3.979 124.468 120.500 -0.017 0.000 3.460 56 R HA -0.284 4.057 4.340 0.001 0.000 0.254 56 R C -0.994 175.291 176.300 -0.025 0.000 1.028 56 R CA 1.263 57.350 56.100 -0.022 0.000 0.688 56 R CB -2.253 28.036 30.300 -0.019 0.000 1.062 56 R HN 0.961 nan 8.270 nan 0.000 0.463 57 N N -0.981 117.707 118.700 -0.020 0.000 2.927 57 N HA 0.602 5.342 4.740 0.001 0.000 0.248 57 N C -1.496 174.005 175.510 -0.016 0.000 1.443 57 N CA -1.133 51.906 53.050 -0.018 0.000 0.870 57 N CB 1.300 39.781 38.487 -0.010 0.000 1.444 57 N HN 0.079 nan 8.380 nan 0.000 0.519 58 I N 0.470 121.030 120.570 -0.017 0.000 2.378 58 I HA 0.369 4.540 4.170 0.001 0.000 0.291 58 I C -0.965 175.140 176.117 -0.019 0.000 0.992 58 I CA -0.100 61.188 61.300 -0.020 0.000 1.154 58 I CB 1.572 39.555 38.000 -0.029 0.000 1.315 58 I HN 0.626 nan 8.210 nan 0.000 0.448 59 Q N 4.869 124.660 119.800 -0.014 0.000 2.292 59 Q HA 0.575 4.915 4.340 0.001 0.000 0.270 59 Q C -1.086 174.913 176.000 -0.003 0.000 1.024 59 Q CA -0.671 55.130 55.803 -0.004 0.000 0.768 59 Q CB 1.574 30.314 28.738 0.004 0.000 1.250 59 Q HN 0.745 nan 8.270 nan 0.000 0.447 60 S N 2.799 118.501 115.700 0.002 0.000 2.616 60 S HA 0.479 4.950 4.470 0.001 0.000 0.277 60 S C -0.070 174.546 174.600 0.027 0.000 1.234 60 S CA -0.930 57.277 58.200 0.012 0.000 1.028 60 S CB 1.280 64.487 63.200 0.011 0.000 0.988 60 S HN 0.684 nan 8.310 nan 0.000 0.522 61 R N 1.373 121.895 120.500 0.037 0.000 4.154 61 R HA 0.368 4.709 4.340 0.001 0.000 0.186 61 R C 0.099 176.426 176.300 0.044 0.000 1.750 61 R CA -0.015 56.112 56.100 0.045 0.000 1.431 61 R CB -0.794 29.544 30.300 0.063 0.000 1.383 61 R HN 0.801 nan 8.270 nan 0.000 0.788 62 T N -2.290 112.289 114.554 0.041 0.000 2.622 62 T HA 0.231 4.582 4.350 0.001 0.000 0.283 62 T C 0.976 175.707 174.700 0.052 0.000 1.950 62 T CA 0.105 62.231 62.100 0.044 0.000 0.947 62 T CB 0.098 68.993 68.868 0.045 0.000 2.084 62 T HN 0.433 nan 8.240 nan 0.000 0.463 63 G N 1.011 109.847 108.800 0.060 0.000 3.346 63 G HA2 -0.317 3.643 3.960 0.001 0.000 0.366 63 G HA3 -0.317 3.643 3.960 0.001 0.000 0.366 63 G C 0.599 175.555 174.900 0.093 0.000 1.891 63 G CA 2.662 47.811 45.100 0.082 0.000 2.071 63 G HN 1.714 nan 8.290 nan 0.000 0.902 64 T N -2.286 112.336 114.554 0.112 0.000 2.649 64 T HA 0.607 4.958 4.350 0.001 0.000 0.305 64 T C -0.484 174.256 174.700 0.068 0.000 1.409 64 T CA 0.325 62.487 62.100 0.105 0.000 1.021 64 T CB 1.321 70.288 68.868 0.166 0.000 1.726 64 T HN 1.627 nan 8.240 nan 0.000 0.475 65 S N -0.046 115.689 115.700 0.058 0.000 2.661 65 S HA 0.918 5.388 4.470 0.001 0.000 0.285 65 S C -1.860 172.757 174.600 0.029 0.000 1.138 65 S CA -0.954 57.260 58.200 0.023 0.000 0.855 65 S CB 1.433 64.644 63.200 0.018 0.000 1.136 65 S HN 1.226 nan 8.310 nan 0.000 0.484 66 L N -2.470 118.757 121.223 0.007 0.000 2.506 66 L HA 0.798 5.139 4.340 0.001 0.000 0.257 66 L C -3.125 173.752 176.870 0.012 0.000 0.964 66 L CA -1.984 52.872 54.840 0.027 0.000 0.836 66 L CB 1.253 43.342 42.059 0.049 0.000 1.384 66 L HN 0.447 nan 8.230 nan 0.000 0.410 67 P HA 0.227 nan 4.420 nan 0.000 0.267 67 P C -0.864 176.408 177.300 -0.047 0.000 1.200 67 P CA 0.087 63.174 63.100 -0.022 0.000 0.772 67 P CB 1.098 32.780 31.700 -0.031 0.000 0.855 68 S N 0.595 116.250 115.700 -0.075 0.000 2.564 68 S HA 0.452 4.923 4.470 0.001 0.000 0.274 68 S C -0.475 174.023 174.600 -0.169 0.000 1.124 68 S CA -0.918 57.199 58.200 -0.138 0.000 0.869 68 S CB 0.954 64.100 63.200 -0.090 0.000 1.105 68 S HN 0.170 nan 8.310 nan 0.000 0.472 69 V N 2.318 122.037 119.914 -0.325 0.000 2.530 69 V HA 0.272 4.393 4.120 0.001 0.000 0.282 69 V C 0.476 176.519 176.094 -0.085 0.000 1.048 69 V CA -0.248 61.883 62.300 -0.281 0.000 0.997 69 V CB 0.576 32.015 31.823 -0.640 0.000 0.987 69 V HN 0.883 nan 8.190 nan 0.000 0.477 70 E N 3.031 123.229 120.200 -0.004 0.000 2.313 70 E HA 0.629 4.980 4.350 0.001 0.000 0.272 70 E C -1.054 175.611 176.600 0.108 0.000 1.038 70 E CA -0.400 56.032 56.400 0.053 0.000 0.863 70 E CB 2.221 31.933 29.700 0.021 0.000 1.060 70 E HN 0.395 nan 8.360 nan 0.000 0.402 71 V N 2.347 122.342 119.914 0.135 0.000 2.969 71 V HA 0.019 4.140 4.120 0.001 0.000 0.304 71 V C 0.132 176.305 176.094 0.132 0.000 1.192 71 V CA -0.494 61.905 62.300 0.165 0.000 0.962 71 V CB 2.058 34.026 31.823 0.242 0.000 1.045 71 V HN 0.735 nan 8.190 nan 0.000 0.428 72 E N 1.525 121.786 120.200 0.101 0.000 2.216 72 E HA 0.110 4.461 4.350 0.001 0.000 0.192 72 E C 0.518 177.191 176.600 0.123 0.000 0.973 72 E CA 0.798 57.233 56.400 0.059 0.000 0.851 72 E CB 0.720 30.437 29.700 0.028 0.000 0.804 72 E HN 0.690 nan 8.360 nan 0.000 0.477 73 S N -1.051 114.752 115.700 0.171 0.000 2.599 73 S HA 0.612 5.083 4.470 0.001 0.000 0.287 73 S C 0.731 175.410 174.600 0.132 0.000 1.105 73 S CA -0.330 57.991 58.200 0.201 0.000 0.899 73 S CB 1.924 65.180 63.200 0.092 0.000 1.100 73 S HN 0.029 nan 8.310 nan 0.000 0.482 74 A N 1.270 124.111 122.820 0.034 0.000 1.883 74 A HA 0.103 4.424 4.320 0.001 0.000 0.217 74 A C -0.626 176.806 177.584 -0.253 0.000 1.186 74 A CA 1.864 53.736 52.037 -0.276 0.000 0.624 74 A CB -2.229 16.582 19.000 -0.315 0.000 0.822 74 A HN 0.723 nan 8.150 nan 0.000 0.444 75 P HA -0.128 nan 4.420 nan 0.000 0.219 75 P C 0.964 178.180 177.300 -0.139 0.000 1.146 75 P CA 1.331 64.345 63.100 -0.143 0.000 0.808 75 P CB -0.106 31.543 31.700 -0.084 0.000 0.779 76 E N -0.700 119.440 120.200 -0.100 0.000 2.209 76 E HA -0.161 4.190 4.350 0.001 0.000 0.196 76 E C 1.875 178.404 176.600 -0.118 0.000 0.993 76 E CA 0.724 57.092 56.400 -0.053 0.000 0.819 76 E CB -0.549 29.161 29.700 0.018 0.000 0.745 76 E HN 0.294 nan 8.360 nan 0.000 0.477 77 I N 0.804 121.169 120.570 -0.343 0.000 2.142 77 I HA -0.314 3.857 4.170 0.001 0.000 0.240 77 I C 2.280 178.134 176.117 -0.439 0.000 1.078 77 I CA 1.138 62.008 61.300 -0.717 0.000 1.343 77 I CB -0.245 37.101 38.000 -1.091 0.000 1.046 77 I HN 0.144 nan 8.210 nan 0.000 0.405 78 L N 0.219 121.237 121.223 -0.341 0.000 2.046 78 L HA -0.237 4.104 4.340 0.001 0.000 0.208 78 L C 2.145 178.922 176.870 -0.154 0.000 1.077 78 L CA 1.765 56.450 54.840 -0.259 0.000 0.747 78 L CB -0.921 41.005 42.059 -0.222 0.000 0.896 78 L HN 0.365 nan 8.230 nan 0.000 0.432 79 N N -0.841 117.804 118.700 -0.092 0.000 2.104 79 N HA -0.267 4.474 4.740 0.001 0.000 0.190 79 N C 1.930 177.452 175.510 0.019 0.000 1.024 79 N CA 1.272 54.302 53.050 -0.033 0.000 0.853 79 N CB -0.186 38.299 38.487 -0.004 0.000 1.008 79 N HN 0.276 nan 8.380 nan 0.000 0.424 80 Y N 1.480 121.752 120.300 -0.046 0.000 2.242 80 Y HA -0.067 4.483 4.550 0.001 0.000 0.291 80 Y C 1.973 177.883 175.900 0.016 0.000 1.137 80 Y CA 1.141 59.273 58.100 0.053 0.000 1.181 80 Y CB 0.009 38.596 38.460 0.211 0.000 0.989 80 Y HN 0.018 nan 8.280 nan 0.000 0.527 81 I N -0.294 120.313 120.570 0.060 0.000 2.546 81 I HA -0.304 3.866 4.170 0.001 0.000 0.255 81 I C 2.030 177.940 176.117 -0.345 0.000 1.163 81 I CA 1.169 62.229 61.300 -0.400 0.000 1.457 81 I CB -0.190 37.398 38.000 -0.687 0.000 1.092 81 I HN 0.322 nan 8.210 nan 0.000 0.434 82 M N -0.122 119.381 119.600 -0.162 0.000 2.506 82 M HA -0.005 4.476 4.480 0.001 0.000 0.260 82 M C 1.359 177.635 176.300 -0.040 0.000 1.104 82 M CA 0.258 55.505 55.300 -0.088 0.000 1.112 82 M CB -0.142 32.414 32.600 -0.074 0.000 1.401 82 M HN 0.261 nan 8.290 nan 0.000 0.473 83 S N -0.199 115.465 115.700 -0.060 0.000 2.634 83 S HA 0.129 4.600 4.470 0.001 0.000 0.261 83 S C 0.630 175.201 174.600 -0.049 0.000 1.271 83 S CA -0.500 57.651 58.200 -0.082 0.000 0.985 83 S CB 0.599 63.693 63.200 -0.177 0.000 0.968 83 S HN 0.338 nan 8.310 nan 0.000 0.568 84 N N 0.260 118.921 118.700 -0.066 0.000 2.381 84 N HA -0.071 4.669 4.740 0.001 0.000 0.182 84 N C 1.378 176.847 175.510 -0.067 0.000 1.025 84 N CA 0.896 53.920 53.050 -0.043 0.000 0.888 84 N CB -0.181 38.279 38.487 -0.045 0.000 0.965 84 N HN 0.574 nan 8.380 nan 0.000 0.438 85 S N 0.351 115.949 115.700 -0.171 0.000 2.481 85 S HA -0.062 4.409 4.470 0.001 0.000 0.231 85 S C 0.351 174.900 174.600 -0.084 0.000 0.996 85 S CA 0.286 58.357 58.200 -0.215 0.000 0.942 85 S CB -0.162 62.735 63.200 -0.505 0.000 0.768 85 S HN 0.272 nan 8.310 nan 0.000 0.520 86 F N 3.923 123.773 119.950 -0.167 0.000 2.467 86 F HA 0.356 4.884 4.527 0.001 0.000 0.362 86 F C 0.222 176.037 175.800 0.025 0.000 1.090 86 F CA -1.428 56.575 58.000 0.006 0.000 1.202 86 F CB 0.285 39.317 39.000 0.054 0.000 1.113 86 F HN -0.090 nan 8.300 nan 0.000 0.541 87 N N 5.227 123.499 118.700 -0.714 0.000 2.442 87 N HA -0.001 4.739 4.740 0.001 0.000 0.265 87 N C 0.588 175.478 175.510 -1.033 0.000 1.138 87 N CA 0.021 52.678 53.050 -0.655 0.000 0.956 87 N CB 0.520 38.763 38.487 -0.408 0.000 1.067 87 N HN 0.635 nan 8.380 nan 0.000 0.474 88 D N 2.726 122.843 120.400 -0.471 0.000 2.309 88 D HA -0.127 4.513 4.640 0.001 0.000 0.212 88 D C 0.650 176.874 176.300 -0.126 0.000 0.968 88 D CA 0.984 54.872 54.000 -0.186 0.000 0.882 88 D CB 0.401 41.189 40.800 -0.021 0.000 0.918 88 D HN 0.717 nan 8.370 nan 0.000 0.503 89 E N 0.316 120.405 120.200 -0.185 0.000 2.347 89 E HA -0.033 4.318 4.350 0.001 0.000 0.196 89 E C 0.200 176.761 176.600 -0.066 0.000 1.008 89 E CA 0.272 56.609 56.400 -0.105 0.000 0.852 89 E CB 0.161 29.796 29.700 -0.108 0.000 0.783 89 E HN 0.119 nan 8.360 nan 0.000 0.505 90 T N 2.223 116.718 114.554 -0.098 0.000 2.831 90 T HA -0.006 4.344 4.350 0.001 0.000 0.291 90 T C 0.913 175.762 174.700 0.248 0.000 0.981 90 T CA 0.243 62.401 62.100 0.097 0.000 1.174 90 T CB 0.639 69.621 68.868 0.189 0.000 0.929 90 T HN -0.033 nan 8.240 nan 0.000 0.532 91 K N 1.856 122.357 120.400 0.168 0.000 2.370 91 K HA 0.233 4.553 4.320 0.001 0.000 0.194 91 K C 0.308 177.024 176.600 0.194 0.000 1.070 91 K CA 0.284 56.618 56.287 0.078 0.000 0.998 91 K CB 0.700 33.202 32.500 0.002 0.000 0.911 91 K HN 0.405 nan 8.250 nan 0.000 0.533 92 V N 2.250 122.318 119.914 0.257 0.000 2.588 92 V HA 0.438 4.559 4.120 0.001 0.000 0.304 92 V C -0.509 175.724 176.094 0.231 0.000 1.042 92 V CA -0.836 61.576 62.300 0.187 0.000 0.877 92 V CB 2.179 34.069 31.823 0.111 0.000 0.996 92 V HN -0.032 nan 8.190 nan 0.000 0.425 93 I N 3.465 124.123 120.570 0.146 0.000 2.389 93 I HA 0.638 4.809 4.170 0.001 0.000 0.288 93 I C 0.733 176.896 176.117 0.078 0.000 0.999 93 I CA -0.109 61.265 61.300 0.122 0.000 1.129 93 I CB 1.848 39.863 38.000 0.024 0.000 1.288 93 I HN 0.738 nan 8.210 nan 0.000 0.444 94 G N 7.201 116.060 108.800 0.099 0.000 2.348 94 G HA2 0.760 4.721 3.960 0.001 0.000 0.312 94 G HA3 0.760 4.721 3.960 0.001 0.000 0.312 94 G C -0.695 174.270 174.900 0.109 0.000 1.126 94 G CA -0.371 44.762 45.100 0.055 0.000 0.865 94 G HN 0.505 nan 8.290 nan 0.000 0.474 95 I N 1.860 122.477 120.570 0.078 0.000 2.468 95 I HA 0.225 4.396 4.170 0.001 0.000 0.285 95 I C -1.191 174.991 176.117 0.109 0.000 1.039 95 I CA -0.748 60.620 61.300 0.113 0.000 1.074 95 I CB 2.200 40.212 38.000 0.020 0.000 1.228 95 I HN 0.322 nan 8.210 nan 0.000 0.436 96 D N 5.495 125.973 120.400 0.131 0.000 2.217 96 D HA 0.265 4.906 4.640 0.001 0.000 0.248 96 D C -0.081 176.287 176.300 0.113 0.000 1.008 96 D CA 0.207 54.259 54.000 0.088 0.000 0.914 96 D CB 1.108 41.933 40.800 0.043 0.000 1.182 96 D HN 0.520 nan 8.370 nan 0.000 0.451 97 E N 1.016 121.243 120.200 0.046 0.000 2.228 97 E HA -0.172 4.179 4.350 0.001 0.000 0.213 97 E C 1.286 177.883 176.600 -0.004 0.000 1.282 97 E CA 0.436 56.831 56.400 -0.009 0.000 0.707 97 E CB -1.961 27.783 29.700 0.073 0.000 1.150 97 E HN 0.377 nan 8.360 nan 0.000 0.362 98 V N -1.026 118.919 119.914 0.053 0.000 2.594 98 V HA -0.346 3.775 4.120 0.001 0.000 0.253 98 V C 2.606 178.699 176.094 -0.003 0.000 1.069 98 V CA 2.069 64.479 62.300 0.184 0.000 1.082 98 V CB -0.649 31.205 31.823 0.051 0.000 0.680 98 V HN 0.504 nan 8.190 nan 0.000 0.469 99 Q N 0.461 120.054 119.800 -0.344 0.000 2.297 99 Q HA -0.206 4.135 4.340 0.001 0.000 0.208 99 Q C 1.769 177.398 176.000 -0.619 0.000 0.981 99 Q CA 1.928 57.345 55.803 -0.643 0.000 0.876 99 Q CB -0.859 27.071 28.738 -1.347 0.000 0.921 99 Q HN 0.601 nan 8.270 nan 0.000 0.446 100 F N -0.097 119.655 119.950 -0.329 0.000 2.789 100 F HA 0.275 4.803 4.527 0.001 0.000 0.300 100 F C 0.676 176.286 175.800 -0.317 0.000 1.132 100 F CA -0.560 57.259 58.000 -0.301 0.000 1.404 100 F CB -0.102 38.681 39.000 -0.360 0.000 1.114 100 F HN -0.133 nan 8.300 nan 0.000 0.584 101 F N 0.728 120.713 119.950 0.057 0.000 2.368 101 F HA 0.244 4.772 4.527 0.002 0.000 0.308 101 F C 0.953 176.764 175.800 0.018 0.000 1.198 101 F CA -1.098 56.915 58.000 0.021 0.000 1.130 101 F CB 0.267 39.247 39.000 -0.033 0.000 1.300 101 F HN -0.092 nan 8.300 nan 0.000 0.537 102 D N -1.200 119.341 120.400 0.234 0.000 2.564 102 D HA 0.109 4.750 4.640 0.001 0.000 0.273 102 D C 0.371 176.722 176.300 0.085 0.000 1.192 102 D CA -0.446 53.631 54.000 0.129 0.000 1.080 102 D CB 0.053 40.909 40.800 0.094 0.000 1.160 102 D HN 0.361 nan 8.370 nan 0.000 0.607 103 D N -0.723 119.708 120.400 0.052 0.000 2.265 103 D HA -0.142 4.499 4.640 0.001 0.000 0.208 103 D C 1.759 178.055 176.300 -0.007 0.000 0.977 103 D CA 0.740 54.757 54.000 0.028 0.000 0.871 103 D CB -0.058 40.761 40.800 0.032 0.000 0.925 103 D HN 0.392 nan 8.370 nan 0.000 0.485 104 R N 0.199 120.689 120.500 -0.017 0.000 2.241 104 R HA -0.089 4.252 4.340 0.001 0.000 0.224 104 R C 2.155 178.375 176.300 -0.134 0.000 1.101 104 R CA 0.200 56.261 56.100 -0.065 0.000 0.995 104 R CB -0.280 29.986 30.300 -0.055 0.000 0.870 104 R HN 0.169 nan 8.270 nan 0.000 0.463 105 I N 0.835 121.315 120.570 -0.150 0.000 2.361 105 I HA -0.280 3.891 4.170 0.001 0.000 0.251 105 I C 1.920 177.896 176.117 -0.234 0.000 1.133 105 I CA 1.086 62.222 61.300 -0.273 0.000 1.413 105 I CB -0.190 37.627 38.000 -0.306 0.000 1.073 105 I HN 0.147 nan 8.210 nan 0.000 0.424 106 C N -0.018 119.191 119.300 -0.151 0.000 2.432 106 C HA -0.167 4.294 4.460 0.001 0.000 0.277 106 C C 2.705 177.526 174.990 -0.283 0.000 1.249 106 C CA 1.194 60.121 59.018 -0.151 0.000 1.725 106 C CB -1.170 26.583 27.740 0.022 0.000 2.028 106 C HN 0.587 nan 8.230 nan 0.000 0.477 107 E N 0.698 120.756 120.200 -0.237 0.000 2.072 107 E HA -0.165 4.185 4.350 0.001 0.000 0.191 107 E C 2.082 178.542 176.600 -0.234 0.000 0.985 107 E CA 1.205 57.458 56.400 -0.246 0.000 0.801 107 E CB 0.028 29.625 29.700 -0.171 0.000 0.750 107 E HN 0.415 nan 8.360 nan 0.000 0.452 108 V N 1.266 121.038 119.914 -0.237 0.000 2.287 108 V HA -0.314 3.807 4.120 0.001 0.000 0.248 108 V C 2.442 178.375 176.094 -0.267 0.000 1.053 108 V CA 2.030 64.171 62.300 -0.265 0.000 1.027 108 V CB -0.767 30.859 31.823 -0.328 0.000 0.646 108 V HN 0.464 nan 8.190 nan 0.000 0.447 109 A N -0.055 122.605 122.820 -0.267 0.000 1.898 109 A HA -0.195 4.126 4.320 0.001 0.000 0.216 109 A C 2.075 179.548 177.584 -0.184 0.000 1.181 109 A CA 1.788 53.689 52.037 -0.226 0.000 0.620 109 A CB -0.634 18.238 19.000 -0.212 0.000 0.819 109 A HN 0.588 nan 8.150 nan 0.000 0.442 110 N N 0.211 118.769 118.700 -0.235 0.000 2.069 110 N HA -0.121 4.620 4.740 0.001 0.000 0.191 110 N C 1.665 177.091 175.510 -0.139 0.000 1.031 110 N CA 1.607 54.526 53.050 -0.217 0.000 0.852 110 N CB -0.437 37.833 38.487 -0.363 0.000 1.018 110 N HN 0.554 nan 8.380 nan 0.000 0.423 111 I N 1.004 121.484 120.570 -0.151 0.000 2.226 111 I HA -0.215 3.956 4.170 0.001 0.000 0.245 111 I C 2.140 178.221 176.117 -0.059 0.000 1.100 111 I CA 0.663 61.901 61.300 -0.104 0.000 1.374 111 I CB -0.127 37.799 38.000 -0.123 0.000 1.057 111 I HN 0.070 nan 8.210 nan 0.000 0.413 112 L N 0.274 121.440 121.223 -0.095 0.000 2.042 112 L HA -0.240 4.101 4.340 0.001 0.000 0.210 112 L C 2.765 179.701 176.870 0.110 0.000 1.076 112 L CA 1.493 56.311 54.840 -0.035 0.000 0.749 112 L CB -0.664 41.271 42.059 -0.205 0.000 0.893 112 L HN 0.263 nan 8.230 nan 0.000 0.432 113 A N -0.341 122.494 122.820 0.025 0.000 1.929 113 A HA -0.190 4.131 4.320 0.001 0.000 0.216 113 A C 2.097 179.712 177.584 0.052 0.000 1.176 113 A CA 1.356 53.420 52.037 0.044 0.000 0.628 113 A CB -0.359 18.663 19.000 0.037 0.000 0.816 113 A HN 0.424 nan 8.150 nan 0.000 0.444 114 E N 0.197 120.413 120.200 0.028 0.000 2.204 114 E HA -0.103 4.248 4.350 0.001 0.000 0.195 114 E C 0.568 177.186 176.600 0.030 0.000 0.990 114 E CA 0.898 57.311 56.400 0.022 0.000 0.821 114 E CB -0.056 29.641 29.700 -0.005 0.000 0.750 114 E HN 0.495 nan 8.360 nan 0.000 0.477 115 N N -0.501 118.234 118.700 0.059 0.000 2.320 115 N HA 0.066 4.807 4.740 0.001 0.000 0.237 115 N C 0.417 175.916 175.510 -0.018 0.000 1.129 115 N CA 0.679 53.761 53.050 0.054 0.000 0.854 115 N CB 1.447 40.000 38.487 0.111 0.000 1.083 115 N HN 0.256 nan 8.380 nan 0.000 0.504 116 G N 0.454 109.231 108.800 -0.039 0.000 2.195 116 G HA2 -0.269 3.692 3.960 0.001 0.000 0.246 116 G HA3 -0.269 3.692 3.960 0.001 0.000 0.246 116 G C -0.010 174.733 174.900 -0.262 0.000 0.984 116 G CA -0.369 44.639 45.100 -0.153 0.000 0.633 116 G HN 0.280 nan 8.290 nan 0.000 0.525 117 F N 0.642 120.542 119.950 -0.084 0.000 2.429 117 F HA 0.531 5.059 4.527 0.002 0.000 0.348 117 F C 1.014 176.655 175.800 -0.264 0.000 1.109 117 F CA -0.547 57.375 58.000 -0.129 0.000 1.232 117 F CB 1.481 40.428 39.000 -0.088 0.000 1.157 117 F HN -0.048 nan 8.300 nan 0.000 0.564 118 V N 4.452 124.244 119.914 -0.203 0.000 2.406 118 V HA 0.264 4.384 4.120 0.001 0.000 0.272 118 V C -0.406 175.546 176.094 -0.237 0.000 1.043 118 V CA -0.612 61.351 62.300 -0.562 0.000 0.915 118 V CB 1.358 32.673 31.823 -0.847 0.000 0.988 118 V HN 0.545 nan 8.190 nan 0.000 0.466 119 V N 7.839 127.624 119.914 -0.214 0.000 2.378 119 V HA 0.584 4.704 4.120 0.001 0.000 0.288 119 V C -0.361 175.706 176.094 -0.045 0.000 1.016 119 V CA -0.326 61.919 62.300 -0.091 0.000 0.840 119 V CB 1.235 33.006 31.823 -0.087 0.000 0.994 119 V HN 0.728 nan 8.190 nan 0.000 0.431 120 I N 7.977 128.537 120.570 -0.016 0.000 2.330 120 I HA 0.495 4.665 4.170 0.001 0.000 0.289 120 I C -0.367 175.774 176.117 0.039 0.000 1.001 120 I CA -0.319 60.999 61.300 0.029 0.000 1.193 120 I CB 1.428 39.437 38.000 0.014 0.000 1.345 120 I HN 0.457 nan 8.210 nan 0.000 0.461 121 I N 5.006 125.629 120.570 0.089 0.000 2.433 121 I HA 0.363 4.533 4.170 0.001 0.000 0.292 121 I C -0.069 176.175 176.117 0.213 0.000 1.001 121 I CA -0.327 61.038 61.300 0.108 0.000 1.119 121 I CB 2.056 40.072 38.000 0.025 0.000 1.289 121 I HN 0.488 nan 8.210 nan 0.000 0.438 122 S N 3.782 119.565 115.700 0.138 0.000 2.513 122 S HA 0.963 5.434 4.470 0.001 0.000 0.299 122 S C -0.502 174.151 174.600 0.090 0.000 1.087 122 S CA -0.362 57.893 58.200 0.092 0.000 1.012 122 S CB 1.791 64.996 63.200 0.008 0.000 1.044 122 S HN 0.972 nan 8.310 nan 0.000 0.485 123 G N 2.341 111.163 108.800 0.036 0.000 2.387 123 G HA2 0.343 4.304 3.960 0.001 0.000 0.294 123 G HA3 0.343 4.304 3.960 0.001 0.000 0.294 123 G C -1.857 172.970 174.900 -0.122 0.000 1.509 123 G CA -0.957 44.114 45.100 -0.049 0.000 0.806 123 G HN 0.782 nan 8.290 nan 0.000 0.546 124 L N 1.408 122.496 121.223 -0.226 0.000 2.416 124 L HA 0.192 4.533 4.340 0.001 0.000 0.272 124 L C 1.454 178.311 176.870 -0.023 0.000 1.161 124 L CA -0.457 54.291 54.840 -0.153 0.000 0.845 124 L CB 0.966 42.920 42.059 -0.174 0.000 1.119 124 L HN 0.889 nan 8.230 nan 0.000 0.464 125 D N 1.823 122.245 120.400 0.037 0.000 2.249 125 D HA -0.051 4.590 4.640 0.001 0.000 0.205 125 D C 0.195 176.594 176.300 0.164 0.000 0.962 125 D CA 0.788 54.889 54.000 0.168 0.000 0.860 125 D CB 0.402 41.361 40.800 0.265 0.000 0.955 125 D HN 0.365 nan 8.370 nan 0.000 0.505 126 K N 0.630 121.091 120.400 0.102 0.000 2.316 126 K HA 0.294 4.615 4.320 0.001 0.000 0.251 126 K C -0.346 176.318 176.600 0.107 0.000 0.934 126 K CA -0.902 55.411 56.287 0.044 0.000 0.802 126 K CB 1.710 34.129 32.500 -0.133 0.000 1.171 126 K HN 0.029 nan 8.250 nan 0.000 0.426 127 N N 0.978 119.559 118.700 -0.198 0.000 2.327 127 N HA 0.009 4.749 4.740 0.001 0.000 0.257 127 N C 0.813 176.242 175.510 -0.135 0.000 1.281 127 N CA -0.387 52.360 53.050 -0.506 0.000 0.942 127 N CB -0.003 37.899 38.487 -0.976 0.000 1.199 127 N HN 0.624 nan 8.380 nan 0.000 0.532 128 F N -1.670 118.246 119.950 -0.057 0.000 2.250 128 F HA 0.024 4.552 4.527 0.002 0.000 0.301 128 F C 1.230 177.162 175.800 0.221 0.000 1.077 128 F CA 0.826 58.920 58.000 0.156 0.000 1.348 128 F CB -0.424 38.670 39.000 0.157 0.000 1.040 128 F HN 0.343 nan 8.300 nan 0.000 0.509 129 K N 0.861 120.813 120.400 -0.747 0.000 2.439 129 K HA 0.209 4.530 4.320 0.001 0.000 0.197 129 K C 1.556 178.208 176.600 0.088 0.000 1.041 129 K CA 0.645 56.688 56.287 -0.406 0.000 0.970 129 K CB -0.457 31.624 32.500 -0.699 0.000 0.773 129 K HN 0.542 nan 8.250 nan 0.000 0.479 130 G N 1.901 110.724 108.800 0.039 0.000 2.136 130 G HA2 -0.263 3.698 3.960 0.001 0.000 0.242 130 G HA3 -0.263 3.698 3.960 0.001 0.000 0.242 130 G C -0.424 174.453 174.900 -0.038 0.000 0.989 130 G CA 0.013 45.114 45.100 0.002 0.000 0.682 130 G HN 0.395 nan 8.290 nan 0.000 0.522 131 E N 0.239 120.383 120.200 -0.094 0.000 2.222 131 E HA 0.476 4.827 4.350 0.001 0.000 0.267 131 E C -2.520 174.041 176.600 -0.065 0.000 0.963 131 E CA -2.447 53.908 56.400 -0.075 0.000 0.837 131 E CB 1.519 31.161 29.700 -0.097 0.000 1.183 131 E HN 0.021 nan 8.360 nan 0.000 0.403 132 P HA -0.114 nan 4.420 nan 0.000 0.260 132 P C -1.001 176.350 177.300 0.085 0.000 1.172 132 P CA 0.483 63.624 63.100 0.069 0.000 0.760 132 P CB 0.098 31.840 31.700 0.070 0.000 0.773 133 F N 4.880 124.818 119.950 -0.020 0.000 2.413 133 F HA 0.433 4.961 4.527 0.002 0.000 0.359 133 F C 1.393 177.158 175.800 -0.058 0.000 1.122 133 F CA 0.245 58.207 58.000 -0.064 0.000 1.160 133 F CB -0.561 38.371 39.000 -0.114 0.000 1.146 133 F HN 0.661 nan 8.300 nan 0.000 0.514 134 G N 7.452 116.478 108.800 0.378 0.000 2.651 134 G HA2 -0.305 3.656 3.960 0.001 0.000 0.315 134 G HA3 -0.305 3.656 3.960 0.001 0.000 0.315 134 G C -1.745 173.229 174.900 0.122 0.000 1.258 134 G CA 0.169 45.398 45.100 0.214 0.000 1.002 134 G HN 0.520 nan 8.290 nan 0.000 0.551 135 P HA 0.182 nan 4.420 nan 0.000 0.255 135 P C 1.881 179.190 177.300 0.014 0.000 1.248 135 P CA 0.871 64.000 63.100 0.047 0.000 0.807 135 P CB -0.214 31.508 31.700 0.037 0.000 1.150 136 I N -1.973 118.610 120.570 0.021 0.000 2.423 136 I HA -0.139 4.032 4.170 0.001 0.000 0.254 136 I C 2.169 178.327 176.117 0.067 0.000 1.151 136 I CA 1.564 62.843 61.300 -0.034 0.000 1.421 136 I CB -1.597 36.450 38.000 0.079 0.000 1.079 136 I HN -0.143 nan 8.210 nan 0.000 0.431 137 A N 1.261 124.186 122.820 0.175 0.000 1.883 137 A HA -0.238 4.083 4.320 0.001 0.000 0.217 137 A C 2.285 179.968 177.584 0.164 0.000 1.186 137 A CA 2.274 54.466 52.037 0.258 0.000 0.624 137 A CB -0.700 18.381 19.000 0.135 0.000 0.822 137 A HN 0.453 nan 8.150 nan 0.000 0.444 138 K N -0.850 119.570 120.400 0.033 0.000 2.148 138 K HA 0.005 4.326 4.320 0.001 0.000 0.204 138 K C 1.681 178.182 176.600 -0.166 0.000 1.050 138 K CA 0.786 57.022 56.287 -0.086 0.000 0.942 138 K CB -0.364 32.137 32.500 0.001 0.000 0.724 138 K HN 0.331 nan 8.250 nan 0.000 0.446 139 L N -0.237 120.907 121.223 -0.131 0.000 2.083 139 L HA -0.093 4.248 4.340 0.001 0.000 0.209 139 L C 1.641 178.358 176.870 -0.254 0.000 1.083 139 L CA 1.561 56.225 54.840 -0.294 0.000 0.752 139 L CB -0.414 41.191 42.059 -0.757 0.000 0.899 139 L HN 0.139 nan 8.230 nan 0.000 0.433 140 F N -0.869 119.025 119.950 -0.092 0.000 2.126 140 F HA -0.272 4.256 4.527 0.001 0.000 0.299 140 F C 2.403 178.191 175.800 -0.021 0.000 1.096 140 F CA 1.835 59.889 58.000 0.091 0.000 1.255 140 F CB -0.786 38.281 39.000 0.111 0.000 0.997 140 F HN 0.019 nan 8.300 nan 0.000 0.479 141 T N -1.285 113.283 114.554 0.023 0.000 2.746 141 T HA -0.223 4.128 4.350 0.001 0.000 0.267 141 T C 1.517 176.126 174.700 -0.152 0.000 1.039 141 T CA 1.508 63.508 62.100 -0.166 0.000 1.142 141 T CB -0.543 68.069 68.868 -0.428 0.000 0.866 141 T HN 0.330 nan 8.240 nan 0.000 0.444 142 Y N 1.094 121.412 120.300 0.029 0.000 2.475 142 Y HA 0.415 4.966 4.550 0.001 0.000 0.289 142 Y C 1.600 177.516 175.900 0.026 0.000 1.121 142 Y CA -0.576 57.528 58.100 0.005 0.000 1.257 142 Y CB 0.056 38.489 38.460 -0.044 0.000 1.026 142 Y HN 0.093 nan 8.280 nan 0.000 0.555 143 A N 0.944 123.862 122.820 0.163 0.000 2.492 143 A HA 0.003 4.324 4.320 0.001 0.000 0.254 143 A C 0.302 177.992 177.584 0.176 0.000 1.091 143 A CA -0.184 51.954 52.037 0.169 0.000 0.768 143 A CB -0.023 19.098 19.000 0.202 0.000 1.028 143 A HN 0.418 nan 8.150 nan 0.000 0.498 144 D N 1.012 121.524 120.400 0.187 0.000 2.117 144 D HA -0.034 4.607 4.640 0.001 0.000 0.197 144 D C 0.396 176.760 176.300 0.107 0.000 0.987 144 D CA 1.651 55.734 54.000 0.138 0.000 0.829 144 D CB 0.092 40.978 40.800 0.143 0.000 0.961 144 D HN 0.582 nan 8.370 nan 0.000 0.460 145 K N 0.049 120.537 120.400 0.148 0.000 2.397 145 K HA 0.530 4.851 4.320 0.001 0.000 0.253 145 K C -1.124 175.572 176.600 0.160 0.000 0.932 145 K CA -0.421 55.937 56.287 0.118 0.000 0.795 145 K CB 2.434 34.981 32.500 0.079 0.000 1.159 145 K HN -0.100 nan 8.250 nan 0.000 0.424 146 I N 2.167 122.817 120.570 0.134 0.000 2.406 146 I HA 0.295 4.465 4.170 0.001 0.000 0.290 146 I C -0.577 175.573 176.117 0.055 0.000 0.999 146 I CA -0.628 60.753 61.300 0.135 0.000 1.124 146 I CB 2.233 40.367 38.000 0.222 0.000 1.289 146 I HN 0.479 nan 8.210 nan 0.000 0.441 147 T N 5.397 119.942 114.554 -0.016 0.000 2.864 147 T HA 0.256 4.606 4.350 0.001 0.000 0.310 147 T C -0.329 174.311 174.700 -0.100 0.000 1.040 147 T CA -0.681 61.396 62.100 -0.039 0.000 0.977 147 T CB 0.869 69.716 68.868 -0.034 0.000 0.976 147 T HN 0.416 nan 8.240 nan 0.000 0.459 148 K N 4.742 125.113 120.400 -0.048 0.000 2.268 148 K HA 0.482 4.803 4.320 0.001 0.000 0.276 148 K C -0.465 176.110 176.600 -0.041 0.000 1.080 148 K CA -0.531 55.724 56.287 -0.053 0.000 0.910 148 K CB 0.278 32.781 32.500 0.005 0.000 1.163 148 K HN 0.519 nan 8.250 nan 0.000 0.465 149 L N 2.598 123.786 121.223 -0.058 0.000 2.439 149 L HA 0.424 4.765 4.340 0.001 0.000 0.259 149 L C 0.685 177.548 176.870 -0.010 0.000 1.129 149 L CA -0.682 54.141 54.840 -0.028 0.000 0.803 149 L CB 1.506 43.545 42.059 -0.033 0.000 1.161 149 L HN 0.683 nan 8.230 nan 0.000 0.462 150 T N -1.366 113.196 114.554 0.013 0.000 2.932 150 T HA 0.824 5.175 4.350 0.001 0.000 0.289 150 T C -0.304 174.429 174.700 0.055 0.000 1.039 150 T CA -0.665 61.456 62.100 0.035 0.000 1.024 150 T CB 2.028 70.922 68.868 0.044 0.000 1.090 150 T HN 0.691 nan 8.240 nan 0.000 0.496 151 A N 1.654 124.524 122.820 0.084 0.000 2.452 151 A HA 0.820 5.140 4.320 0.001 0.000 0.285 151 A C -0.286 177.358 177.584 0.101 0.000 1.209 151 A CA -1.086 51.020 52.037 0.114 0.000 0.940 151 A CB 0.566 19.674 19.000 0.180 0.000 1.440 151 A HN 0.821 nan 8.150 nan 0.000 0.480 152 I N 0.455 121.082 120.570 0.095 0.000 2.354 152 I HA 0.203 4.373 4.170 0.001 0.000 0.292 152 I C 0.301 176.465 176.117 0.078 0.000 0.989 152 I CA -0.337 61.008 61.300 0.075 0.000 1.188 152 I CB 0.706 38.735 38.000 0.048 0.000 1.342 152 I HN 0.649 nan 8.210 nan 0.000 0.457 153 C N 6.655 126.010 119.300 0.092 0.000 2.592 153 C HA -0.051 4.410 4.460 0.001 0.000 0.408 153 C C 2.070 177.083 174.990 0.038 0.000 1.436 153 C CA 0.130 59.207 59.018 0.098 0.000 1.595 153 C CB -1.332 26.495 27.740 0.146 0.000 2.487 153 C HN 0.945 nan 8.230 nan 0.000 0.610 154 N N 1.960 120.671 118.700 0.018 0.000 2.348 154 N HA -0.140 4.601 4.740 0.001 0.000 0.185 154 N C 1.485 176.955 175.510 -0.067 0.000 1.019 154 N CA 1.438 54.469 53.050 -0.032 0.000 0.880 154 N CB 0.189 38.657 38.487 -0.031 0.000 0.965 154 N HN 0.814 nan 8.380 nan 0.000 0.437 155 E N -0.827 119.300 120.200 -0.122 0.000 2.132 155 E HA 0.024 4.374 4.350 0.001 0.000 0.193 155 E C 1.690 178.188 176.600 -0.171 0.000 0.951 155 E CA 0.809 57.050 56.400 -0.265 0.000 0.843 155 E CB 0.288 29.549 29.700 -0.731 0.000 0.807 155 E HN 0.590 nan 8.360 nan 0.000 0.467 156 C N -2.848 116.418 119.300 -0.057 0.000 3.559 156 C HA 0.697 5.158 4.460 0.001 0.000 0.314 156 C C 1.700 176.731 174.990 0.069 0.000 1.419 156 C CA 0.063 59.122 59.018 0.067 0.000 1.775 156 C CB 0.114 27.998 27.740 0.241 0.000 2.430 156 C HN 0.468 nan 8.230 nan 0.000 0.686 157 G N 1.329 110.162 108.800 0.055 0.000 2.184 157 G HA2 0.067 4.027 3.960 0.001 0.000 0.264 157 G HA3 0.067 4.027 3.960 0.001 0.000 0.264 157 G C 0.410 175.350 174.900 0.067 0.000 0.975 157 G CA 0.451 45.582 45.100 0.051 0.000 0.642 157 G HN 1.505 nan 8.290 nan 0.000 0.536 158 A N -0.121 122.756 122.820 0.094 0.000 2.310 158 A HA 0.590 4.911 4.320 0.001 0.000 0.260 158 A C 0.601 178.240 177.584 0.091 0.000 1.112 158 A CA 0.202 52.295 52.037 0.093 0.000 0.804 158 A CB 0.214 19.282 19.000 0.114 0.000 1.081 158 A HN 0.535 nan 8.150 nan 0.000 0.499 159 E N -0.112 120.137 120.200 0.081 0.000 2.480 159 E HA 0.289 4.640 4.350 0.001 0.000 0.258 159 E C 0.034 176.699 176.600 0.108 0.000 0.984 159 E CA 0.303 56.752 56.400 0.081 0.000 0.930 159 E CB 0.457 30.196 29.700 0.066 0.000 0.936 159 E HN 0.660 nan 8.360 nan 0.000 0.466 160 A N 2.651 125.540 122.820 0.115 0.000 2.292 160 A HA 0.317 4.638 4.320 0.001 0.000 0.319 160 A C 0.771 178.439 177.584 0.140 0.000 1.206 160 A CA -0.532 51.595 52.037 0.150 0.000 0.835 160 A CB 0.690 19.787 19.000 0.162 0.000 1.164 160 A HN 0.709 nan 8.150 nan 0.000 0.505 161 T N -0.989 113.680 114.554 0.192 0.000 2.975 161 T HA 0.308 4.659 4.350 0.001 0.000 0.257 161 T C 0.245 174.935 174.700 -0.016 0.000 1.003 161 T CA 0.433 62.603 62.100 0.117 0.000 0.932 161 T CB -0.229 68.742 68.868 0.172 0.000 1.087 161 T HN 0.656 nan 8.240 nan 0.000 0.512 162 H N 0.657 119.730 119.070 0.005 0.000 2.747 162 H HA 0.742 5.299 4.556 0.001 0.000 0.371 162 H C -0.868 174.497 175.328 0.061 0.000 1.161 162 H CA -0.681 55.322 56.048 -0.074 0.000 1.167 162 H CB 1.998 31.588 29.762 -0.287 0.000 1.732 162 H HN 0.017 nan 8.280 nan 0.000 0.544 163 S N 1.735 117.545 115.700 0.183 0.000 2.462 163 S HA 0.344 4.815 4.470 0.001 0.000 0.294 163 S C -0.781 174.105 174.600 0.477 0.000 1.144 163 S CA -0.636 57.744 58.200 0.299 0.000 1.088 163 S CB 0.689 64.007 63.200 0.196 0.000 1.009 163 S HN 0.355 nan 8.310 nan 0.000 0.484 164 L N 4.017 125.524 121.223 0.474 0.000 2.296 164 L HA 0.537 4.878 4.340 0.001 0.000 0.286 164 L C -0.039 177.014 176.870 0.306 0.000 1.023 164 L CA -0.307 54.755 54.840 0.370 0.000 0.812 164 L CB 0.953 43.122 42.059 0.184 0.000 1.223 164 L HN 0.597 nan 8.230 nan 0.000 0.421 165 R N 4.580 125.210 120.500 0.216 0.000 2.407 165 R HA 0.539 4.880 4.340 0.001 0.000 0.303 165 R C -1.116 175.107 176.300 -0.128 0.000 0.981 165 R CA -0.646 55.426 56.100 -0.046 0.000 0.905 165 R CB 0.935 31.105 30.300 -0.218 0.000 1.099 165 R HN 0.678 nan 8.270 nan 0.000 0.459 166 K N 4.784 125.105 120.400 -0.132 0.000 2.507 166 K HA 0.403 4.724 4.320 0.001 0.000 0.251 166 K C -0.938 175.667 176.600 0.007 0.000 0.943 166 K CA -0.782 55.466 56.287 -0.066 0.000 0.794 166 K CB 1.753 34.229 32.500 -0.041 0.000 1.188 166 K HN 0.410 nan 8.250 nan 0.000 0.428 167 I N 3.406 123.974 120.570 -0.003 0.000 2.312 167 I HA 0.126 4.297 4.170 0.001 0.000 0.290 167 I C -0.192 175.959 176.117 0.056 0.000 1.008 167 I CA -0.230 61.098 61.300 0.047 0.000 1.226 167 I CB 1.057 39.032 38.000 -0.042 0.000 1.371 167 I HN 0.753 nan 8.210 nan 0.000 0.468 168 D N 5.602 126.048 120.400 0.075 0.000 2.686 168 D HA -0.196 4.445 4.640 0.001 0.000 0.235 168 D C 1.327 177.649 176.300 0.037 0.000 1.160 168 D CA 1.335 55.360 54.000 0.043 0.000 0.645 168 D CB -0.899 39.922 40.800 0.035 0.000 1.039 168 D HN 1.124 nan 8.370 nan 0.000 0.423 169 G N -0.353 108.471 108.800 0.039 0.000 2.220 169 G HA2 -0.397 3.564 3.960 0.001 0.000 0.269 169 G HA3 -0.397 3.564 3.960 0.001 0.000 0.269 169 G C 0.407 175.357 174.900 0.085 0.000 0.977 169 G CA 0.910 46.039 45.100 0.049 0.000 0.634 169 G HN 0.552 nan 8.290 nan 0.000 0.539 170 K N 0.716 121.163 120.400 0.079 0.000 2.183 170 K HA 0.416 4.737 4.320 0.001 0.000 0.274 170 K C -0.006 176.683 176.600 0.149 0.000 1.009 170 K CA -0.879 55.476 56.287 0.112 0.000 0.888 170 K CB 0.315 32.852 32.500 0.062 0.000 1.078 170 K HN 0.293 nan 8.250 nan 0.000 0.459 171 H N 1.135 120.207 119.070 0.004 0.000 3.034 171 H HA -0.014 4.543 4.556 0.001 0.000 0.324 171 H C 0.071 175.404 175.328 0.009 0.000 1.015 171 H CA 0.318 56.369 56.048 0.007 0.000 1.429 171 H CB 0.598 30.360 29.762 0.001 0.000 1.429 171 H HN 0.622 nan 8.280 nan 0.000 0.585 172 A N 3.398 126.264 122.820 0.075 0.000 2.477 172 A HA 0.110 4.431 4.320 0.001 0.000 0.246 172 A C 0.391 178.077 177.584 0.171 0.000 1.078 172 A CA -0.429 51.628 52.037 0.034 0.000 0.770 172 A CB -0.030 18.879 19.000 -0.150 0.000 1.011 172 A HN 0.858 nan 8.150 nan 0.000 0.494 173 D N 0.442 120.925 120.400 0.138 0.000 2.382 173 D HA 0.071 4.712 4.640 0.001 0.000 0.240 173 D C 0.918 177.399 176.300 0.303 0.000 1.146 173 D CA 0.192 54.301 54.000 0.182 0.000 0.897 173 D CB 0.220 41.090 40.800 0.117 0.000 1.197 173 D HN 0.528 nan 8.370 nan 0.000 0.432 174 Y N 2.691 123.064 120.300 0.122 0.000 2.241 174 Y HA -0.196 4.354 4.550 0.001 0.000 0.286 174 Y C 1.262 177.219 175.900 0.095 0.000 1.166 174 Y CA 1.610 59.747 58.100 0.061 0.000 1.203 174 Y CB 0.063 38.508 38.460 -0.025 0.000 0.977 174 Y HN 0.446 nan 8.280 nan 0.000 0.529 175 N N 0.659 119.468 118.700 0.182 0.000 2.322 175 N HA -0.019 4.722 4.740 0.001 0.000 0.194 175 N C -0.496 175.063 175.510 0.083 0.000 1.126 175 N CA 0.319 53.425 53.050 0.094 0.000 0.845 175 N CB -0.189 38.375 38.487 0.128 0.000 0.976 175 N HN 0.361 nan 8.380 nan 0.000 0.475 176 D N 1.124 121.613 120.400 0.148 0.000 2.361 176 D HA 0.036 4.677 4.640 0.001 0.000 0.239 176 D C 0.118 176.475 176.300 0.094 0.000 1.200 176 D CA 0.221 54.251 54.000 0.050 0.000 0.915 176 D CB 0.638 41.354 40.800 -0.140 0.000 1.170 176 D HN -0.024 nan 8.370 nan 0.000 0.444 177 D N 0.493 120.870 120.400 -0.038 0.000 2.455 177 D HA 0.007 4.648 4.640 0.001 0.000 0.241 177 D C 1.502 177.847 176.300 0.075 0.000 1.138 177 D CA 0.032 54.033 54.000 0.002 0.000 0.877 177 D CB 0.795 41.569 40.800 -0.043 0.000 1.187 177 D HN 0.282 nan 8.370 nan 0.000 0.451 178 I N 1.302 121.978 120.570 0.177 0.000 2.113 178 I HA -0.203 3.968 4.170 0.001 0.000 0.238 178 I C 0.949 177.179 176.117 0.188 0.000 1.070 178 I CA 0.941 62.378 61.300 0.228 0.000 1.332 178 I CB 0.052 38.055 38.000 0.006 0.000 1.044 178 I HN 0.136 nan 8.210 nan 0.000 0.402 179 V N 2.999 123.033 119.914 0.201 0.000 2.427 179 V HA 0.147 4.268 4.120 0.001 0.000 0.268 179 V C 0.198 176.381 176.094 0.149 0.000 1.046 179 V CA 0.064 62.544 62.300 0.300 0.000 0.970 179 V CB 0.523 32.516 31.823 0.284 0.000 1.001 179 V HN 0.208 nan 8.190 nan 0.000 0.476 180 K N 5.636 126.157 120.400 0.202 0.000 2.762 180 K HA 0.317 4.638 4.320 0.001 0.000 0.272 180 K C -1.137 175.618 176.600 0.258 0.000 1.093 180 K CA -0.549 55.791 56.287 0.087 0.000 1.048 180 K CB 1.340 33.761 32.500 -0.132 0.000 1.304 180 K HN 0.434 nan 8.250 nan 0.000 0.511 181 I N 2.117 122.799 120.570 0.186 0.000 2.634 181 I HA 0.417 4.587 4.170 0.001 0.000 0.284 181 I C 1.060 177.401 176.117 0.374 0.000 1.124 181 I CA 0.495 61.927 61.300 0.219 0.000 1.417 181 I CB 0.376 38.410 38.000 0.057 0.000 1.396 181 I HN 0.825 nan 8.210 nan 0.000 0.571 182 G N 4.315 113.358 108.800 0.405 0.000 2.341 182 G HA2 0.335 4.296 3.960 0.001 0.000 0.293 182 G HA3 0.335 4.296 3.960 0.001 0.000 0.293 182 G C -1.247 173.905 174.900 0.422 0.000 1.298 182 G CA -0.052 45.319 45.100 0.451 0.000 0.868 182 G HN 0.762 nan 8.290 nan 0.000 0.540 183 C N -2.049 117.457 119.300 0.343 0.000 4.405 183 C HA 0.536 4.997 4.460 0.001 0.000 0.246 183 C C 1.904 177.128 174.990 0.390 0.000 4.244 183 C CA 0.386 59.612 59.018 0.347 0.000 1.736 183 C CB 0.270 28.139 27.740 0.214 0.000 5.064 183 C HN 0.858 nan 8.230 nan 0.000 0.503 184 Q N 0.377 120.343 119.800 0.277 0.000 2.437 184 Q HA -0.124 4.217 4.340 0.001 0.000 0.210 184 Q C 1.404 177.414 176.000 0.017 0.000 0.972 184 Q CA 1.448 57.358 55.803 0.177 0.000 0.903 184 Q CB -0.035 28.736 28.738 0.054 0.000 0.967 184 Q HN 0.636 nan 8.270 nan 0.000 0.486 185 E N 0.143 120.271 120.200 -0.121 0.000 2.118 185 E HA -0.165 4.185 4.350 0.001 0.000 0.195 185 E C 0.990 177.366 176.600 -0.373 0.000 0.992 185 E CA 1.368 57.561 56.400 -0.345 0.000 0.804 185 E CB -0.198 29.092 29.700 -0.684 0.000 0.741 185 E HN 0.437 nan 8.360 nan 0.000 0.458 186 F N -2.153 117.757 119.950 -0.066 0.000 2.592 186 F HA 0.263 4.790 4.527 0.001 0.000 0.280 186 F C 0.331 175.951 175.800 -0.300 0.000 1.083 186 F CA -0.483 57.338 58.000 -0.298 0.000 1.365 186 F CB 0.509 39.124 39.000 -0.641 0.000 1.100 186 F HN -0.146 nan 8.300 nan 0.000 0.633 187 Y N 0.633 121.117 120.300 0.306 0.000 2.429 187 Y HA 0.515 5.066 4.550 0.002 0.000 0.342 187 Y C 0.193 176.323 175.900 0.384 0.000 1.004 187 Y CA -1.079 57.220 58.100 0.331 0.000 1.075 187 Y CB 1.849 40.516 38.460 0.344 0.000 1.214 187 Y HN -0.187 nan 8.280 nan 0.000 0.455 188 S N 0.843 116.860 115.700 0.528 0.000 2.627 188 S HA 0.925 5.396 4.470 0.001 0.000 0.283 188 S C -1.159 173.712 174.600 0.452 0.000 1.127 188 S CA -1.113 57.303 58.200 0.361 0.000 0.863 188 S CB 1.719 64.991 63.200 0.121 0.000 1.121 188 S HN 0.841 nan 8.310 nan 0.000 0.479 189 A N 0.836 123.871 122.820 0.359 0.000 2.305 189 A HA 0.847 5.167 4.320 0.001 0.000 0.322 189 A C -0.071 177.649 177.584 0.227 0.000 1.187 189 A CA -0.647 51.595 52.037 0.341 0.000 0.825 189 A CB 0.465 19.694 19.000 0.382 0.000 1.164 189 A HN 1.884 nan 8.150 nan 0.000 0.498 190 V N -0.310 119.754 119.914 0.250 0.000 3.114 190 V HA 0.682 4.803 4.120 0.001 0.000 0.308 190 V C 0.415 176.653 176.094 0.239 0.000 1.168 190 V CA -0.934 61.507 62.300 0.235 0.000 1.015 190 V CB 0.417 32.397 31.823 0.261 0.000 1.050 190 V HN 1.542 nan 8.190 nan 0.000 0.433 191 C N 1.845 121.285 119.300 0.233 0.000 2.633 191 C HA 0.500 4.961 4.460 0.001 0.000 0.345 191 C C 2.058 177.094 174.990 0.077 0.000 1.384 191 C CA 0.290 59.422 59.018 0.191 0.000 2.418 191 C CB 0.100 27.959 27.740 0.199 0.000 2.425 191 C HN 1.214 nan 8.230 nan 0.000 0.705 192 R N -0.040 120.466 120.500 0.011 0.000 2.080 192 R HA -0.218 4.123 4.340 0.001 0.000 0.236 192 R C 2.376 178.622 176.300 -0.090 0.000 1.137 192 R CA 2.572 58.566 56.100 -0.178 0.000 0.943 192 R CB -0.872 29.418 30.300 -0.017 0.000 0.846 192 R HN 1.003 nan 8.270 nan 0.000 0.431 193 H N -0.705 118.298 119.070 -0.111 0.000 2.421 193 H HA -0.101 4.456 4.556 0.002 0.000 0.298 193 H C 0.756 175.956 175.328 -0.213 0.000 1.087 193 H CA 2.172 58.112 56.048 -0.180 0.000 1.330 193 H CB -0.046 29.559 29.762 -0.261 0.000 1.388 193 H HN 0.457 nan 8.280 nan 0.000 0.526 194 H N -0.884 118.145 119.070 -0.068 0.000 2.519 194 H HA 0.113 4.670 4.556 0.001 0.000 0.289 194 H C -0.181 175.164 175.328 0.028 0.000 1.040 194 H CA 0.035 56.044 56.048 -0.065 0.000 1.165 194 H CB 0.014 29.806 29.762 0.050 0.000 1.462 194 H HN 0.356 nan 8.280 nan 0.000 0.555 195 H N 1.974 121.017 119.070 -0.045 0.000 2.581 195 H HA 0.250 4.807 4.556 0.002 0.000 0.308 195 H C -0.730 174.605 175.328 0.011 0.000 1.040 195 H CA -0.678 55.354 56.048 -0.026 0.000 1.231 195 H CB 0.429 30.067 29.762 -0.206 0.000 1.396 195 H HN 0.254 nan 8.280 nan 0.000 0.467 196 K N 4.888 125.191 120.400 -0.161 0.000 2.426 196 K HA 0.352 4.672 4.320 0.001 0.000 0.254 196 K C -1.155 175.439 176.600 -0.011 0.000 0.936 196 K CA -1.062 55.204 56.287 -0.035 0.000 0.801 196 K CB 2.968 35.483 32.500 0.026 0.000 1.139 196 K HN 0.154 nan 8.250 nan 0.000 0.424 197 V N 3.398 123.300 119.914 -0.021 0.000 2.349 197 V HA 0.217 4.338 4.120 0.001 0.000 0.284 197 V C -2.337 173.794 176.094 0.061 0.000 1.014 197 V CA -2.116 60.215 62.300 0.051 0.000 0.826 197 V CB 1.104 32.980 31.823 0.088 0.000 1.009 197 V HN 0.620 nan 8.190 nan 0.000 0.431 198 P HA 0.103 nan 4.420 nan 0.000 0.262 198 P C 0.443 177.775 177.300 0.053 0.000 1.182 198 P CA 0.548 63.677 63.100 0.048 0.000 0.761 198 P CB 0.146 31.882 31.700 0.059 0.000 0.795 199 N N -0.071 118.625 118.700 -0.006 0.000 2.815 199 N HA -0.178 4.563 4.740 0.001 0.000 0.249 199 N C 0.067 175.433 175.510 -0.241 0.000 1.114 199 N CA 0.591 53.607 53.050 -0.057 0.000 0.717 199 N CB -1.033 37.463 38.487 0.015 0.000 1.074 199 N HN 0.575 nan 8.380 nan 0.000 0.555 200 R N 1.601 121.910 120.500 -0.318 0.000 2.449 200 R HA 0.185 4.526 4.340 0.001 0.000 0.296 200 R C -2.075 173.771 176.300 -0.758 0.000 1.047 200 R CA -0.476 55.235 56.100 -0.648 0.000 1.018 200 R CB 0.537 30.594 30.300 -0.404 0.000 0.962 200 R HN -0.016 nan 8.270 nan 0.000 0.428 201 P HA 0.148 nan 4.420 nan 0.000 0.278 201 P C -1.484 175.432 177.300 -0.641 0.000 1.266 201 P CA -0.269 62.497 63.100 -0.557 0.000 0.807 201 P CB 0.550 32.005 31.700 -0.408 0.000 1.094 202 Y N -0.372 119.867 120.300 -0.101 0.000 2.326 202 Y HA 0.286 4.837 4.550 0.001 0.000 0.329 202 Y C 1.239 177.112 175.900 -0.045 0.000 0.973 202 Y CA -0.605 57.459 58.100 -0.061 0.000 1.162 202 Y CB 1.723 40.161 38.460 -0.037 0.000 1.147 202 Y HN 0.055 nan 8.280 nan 0.000 0.456 203 L N 1.885 123.162 121.223 0.089 0.000 2.558 203 L HA 0.136 4.477 4.340 0.001 0.000 0.225 203 L C -0.216 176.682 176.870 0.047 0.000 1.128 203 L CA 0.304 55.171 54.840 0.046 0.000 0.868 203 L CB -0.223 41.847 42.059 0.018 0.000 1.006 203 L HN 0.522 nan 8.230 nan 0.000 0.454 204 N N -0.392 118.348 118.700 0.066 0.000 2.408 204 N HA 0.080 4.821 4.740 0.001 0.000 0.280 204 N C 1.066 176.591 175.510 0.025 0.000 1.002 204 N CA 0.000 53.068 53.050 0.030 0.000 0.907 204 N CB 1.804 40.296 38.487 0.009 0.000 1.161 204 N HN -0.081 nan 8.380 nan 0.000 0.488 205 S N 1.735 117.442 115.700 0.012 0.000 2.419 205 S HA -0.203 4.268 4.470 0.001 0.000 0.235 205 S C 1.084 175.683 174.600 -0.002 0.000 1.019 205 S CA 1.179 59.384 58.200 0.009 0.000 0.982 205 S CB -0.232 62.972 63.200 0.006 0.000 0.789 205 S HN 0.681 nan 8.310 nan 0.000 0.490 206 N N 0.535 119.229 118.700 -0.010 0.000 2.236 206 N HA 0.207 4.948 4.740 0.001 0.000 0.196 206 N C 1.041 176.546 175.510 -0.010 0.000 1.114 206 N CA 0.505 53.551 53.050 -0.007 0.000 0.859 206 N CB -0.454 38.031 38.487 -0.005 0.000 0.982 206 N HN 0.336 nan 8.380 nan 0.000 0.493 207 S N 1.446 117.112 115.700 -0.057 0.000 2.348 207 S HA -0.090 4.381 4.470 0.001 0.000 0.221 207 S C 1.527 176.008 174.600 -0.199 0.000 1.033 207 S CA 1.091 59.219 58.200 -0.120 0.000 1.010 207 S CB -0.132 62.976 63.200 -0.154 0.000 0.891 207 S HN 0.455 nan 8.310 nan 0.000 0.442 208 E N 0.878 120.876 120.200 -0.336 0.000 2.110 208 E HA -0.198 4.153 4.350 0.001 0.000 0.193 208 E C 2.167 178.716 176.600 -0.085 0.000 0.988 208 E CA 0.777 56.990 56.400 -0.311 0.000 0.804 208 E CB -0.202 29.340 29.700 -0.263 0.000 0.745 208 E HN 0.592 nan 8.360 nan 0.000 0.458 209 E N 0.575 120.764 120.200 -0.019 0.000 2.058 209 E HA -0.225 4.125 4.350 0.001 0.000 0.194 209 E C 1.938 178.613 176.600 0.125 0.000 0.997 209 E CA 0.999 57.431 56.400 0.054 0.000 0.801 209 E CB -0.176 29.558 29.700 0.056 0.000 0.746 209 E HN 0.196 nan 8.360 nan 0.000 0.450 210 F N 1.276 121.223 119.950 -0.005 0.000 2.134 210 F HA -0.165 4.363 4.527 0.001 0.000 0.299 210 F C 2.061 177.938 175.800 0.129 0.000 1.097 210 F CA 1.535 59.566 58.000 0.050 0.000 1.264 210 F CB -0.104 38.878 39.000 -0.031 0.000 1.001 210 F HN 0.008 nan 8.300 nan 0.000 0.479 211 I N 0.145 120.812 120.570 0.162 0.000 2.226 211 I HA -0.316 3.855 4.170 0.001 0.000 0.245 211 I C 2.381 178.526 176.117 0.047 0.000 1.100 211 I CA 1.349 62.700 61.300 0.085 0.000 1.374 211 I CB -0.616 37.402 38.000 0.030 0.000 1.057 211 I HN 0.104 nan 8.210 nan 0.000 0.413 212 K N 0.567 120.989 120.400 0.037 0.000 2.002 212 K HA -0.208 4.113 4.320 0.001 0.000 0.209 212 K C 2.213 178.825 176.600 0.021 0.000 1.048 212 K CA 1.732 58.034 56.287 0.024 0.000 0.930 212 K CB -0.520 31.992 32.500 0.021 0.000 0.714 212 K HN 0.152 nan 8.250 nan 0.000 0.438 213 F N 0.716 120.603 119.950 -0.105 0.000 2.115 213 F HA -0.276 4.251 4.527 0.001 0.000 0.300 213 F C 2.010 177.680 175.800 -0.215 0.000 1.092 213 F CA 1.555 59.463 58.000 -0.154 0.000 1.245 213 F CB -0.173 38.727 39.000 -0.166 0.000 0.995 213 F HN -0.053 nan 8.300 nan 0.000 0.481 214 F N 0.299 120.163 119.950 -0.142 0.000 2.335 214 F HA -0.022 4.506 4.527 0.001 0.000 0.296 214 F C 2.318 178.036 175.800 -0.136 0.000 1.091 214 F CA 0.968 58.858 58.000 -0.183 0.000 1.399 214 F CB -0.410 38.412 39.000 -0.297 0.000 1.067 214 F HN -0.242 nan 8.300 nan 0.000 0.520 215 K N 0.554 120.971 120.400 0.029 0.000 2.360 215 K HA -0.116 4.205 4.320 0.001 0.000 0.201 215 K C -0.157 176.383 176.600 -0.100 0.000 1.046 215 K CA 0.528 56.808 56.287 -0.012 0.000 0.945 215 K CB -0.395 32.106 32.500 0.002 0.000 0.750 215 K HN 0.160 nan 8.250 nan 0.000 0.464 216 N N 2.419 121.000 118.700 -0.197 0.000 2.411 216 N HA 0.035 4.775 4.740 0.001 0.000 0.259 216 N C -0.420 174.892 175.510 -0.330 0.000 1.103 216 N CA 0.223 53.109 53.050 -0.273 0.000 0.954 216 N CB 1.383 39.650 38.487 -0.367 0.000 1.085 216 N HN 0.156 nan 8.380 nan 0.000 0.485 217 K N 0.000 120.259 120.400 -0.234 0.000 2.780 217 K HA 0.000 4.321 4.320 0.001 0.000 0.191 217 K CA 0.000 56.157 56.287 -0.218 0.000 0.838 217 K CB 0.000 32.387 32.500 -0.188 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543