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 3hlz_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXQGKKFISP GAWFSXNYPS DWNEFEDGEG SFLFYNPDVW TGNFRISAFK DATA SEQUENCE GNASYGKDAI RQELKENDSA SLVKIGTWDC AYSKEXFQEE GTYYTSHLWI DATA SEQUENCE TGTGNIAFEC SFTVPKGGSA KEAEEVIATL EARKEGEKYP AELIPVRLSE DATA SEQUENCE IYQINEGYEW VVSTVKQELK KDFQGVEEDL EKIQQVIDSG KISPKKKDEW DATA SEQUENCE LAIGITVCAI LTNEVEGXEW KTLIDGNREV PVLEYQGRTI DPXKIAWSKV DATA SEQUENCE KAGQPCNIAE AYQSAIDHH 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 0 G C 0.000 174.834 174.900 -0.110 0.000 0.946 0 G CA 0.000 45.047 45.100 -0.087 0.000 0.502 3 G N 1.965 110.632 108.800 -0.223 0.000 2.547 3 G HA2 -0.300 3.661 3.960 0.001 0.000 0.271 3 G HA3 -0.300 3.661 3.960 0.001 0.000 0.271 3 G C -0.330 174.366 174.900 -0.340 0.000 1.209 3 G CA 0.256 45.168 45.100 -0.313 0.000 0.959 3 G HN 0.357 nan 8.290 nan 0.000 0.563 4 K N 0.405 120.476 120.400 -0.549 0.000 2.221 4 K HA 0.518 4.839 4.320 0.001 0.000 0.258 4 K C -0.053 176.276 176.600 -0.451 0.000 0.944 4 K CA -0.710 55.253 56.287 -0.540 0.000 0.823 4 K CB 2.149 34.153 32.500 -0.828 0.000 1.113 4 K HN 0.552 nan 8.250 nan 0.000 0.431 5 K N 2.892 123.173 120.400 -0.197 0.000 2.234 5 K HA 0.226 4.547 4.320 0.001 0.000 0.282 5 K C -1.323 175.327 176.600 0.082 0.000 1.039 5 K CA -0.396 55.854 56.287 -0.062 0.000 0.928 5 K CB 0.503 32.970 32.500 -0.055 0.000 1.039 5 K HN 0.416 nan 8.250 nan 0.000 0.470 6 F N 5.879 125.828 119.950 -0.002 0.000 2.467 6 F HA 0.476 5.004 4.527 0.001 0.000 0.336 6 F C -1.023 174.727 175.800 -0.083 0.000 1.123 6 F CA -0.819 57.197 58.000 0.028 0.000 0.964 6 F CB 0.828 39.901 39.000 0.121 0.000 1.136 6 F HN 0.344 nan 8.300 nan 0.000 0.447 7 I N 5.247 125.392 120.570 -0.708 0.000 2.433 7 I HA 0.319 4.490 4.170 0.001 0.000 0.292 7 I C -0.049 175.345 176.117 -1.205 0.000 1.001 7 I CA -0.728 60.146 61.300 -0.710 0.000 1.119 7 I CB 2.002 39.753 38.000 -0.415 0.000 1.289 7 I HN 0.677 nan 8.210 nan 0.000 0.438 8 S N 6.039 121.048 115.700 -1.151 0.000 2.624 8 S HA 0.471 4.941 4.470 0.001 0.000 0.263 8 S C -2.574 171.607 174.600 -0.697 0.000 1.287 8 S CA -1.207 56.285 58.200 -1.179 0.000 0.990 8 S CB 0.578 62.857 63.200 -1.534 0.000 0.950 8 S HN 0.271 nan 8.310 nan 0.000 0.561 9 P HA 0.235 nan 4.420 nan 0.000 0.264 9 P C 1.000 178.028 177.300 -0.453 0.000 1.193 9 P CA 1.395 64.276 63.100 -0.365 0.000 0.763 9 P CB 0.075 31.633 31.700 -0.237 0.000 0.810 10 G N 3.619 112.249 108.800 -0.285 0.000 2.189 10 G HA2 -0.186 3.775 3.960 0.001 0.000 0.267 10 G HA3 -0.186 3.775 3.960 0.001 0.000 0.267 10 G C 0.670 175.548 174.900 -0.037 0.000 0.975 10 G CA 0.469 45.474 45.100 -0.159 0.000 0.644 10 G HN 0.975 nan 8.290 nan 0.000 0.537 11 A N -2.361 120.358 122.820 -0.169 0.000 2.822 11 A HA -0.184 4.137 4.320 0.001 0.000 0.287 11 A C 1.374 178.990 177.584 0.054 0.000 1.479 11 A CA 1.975 53.920 52.037 -0.153 0.000 0.779 11 A CB -2.080 16.823 19.000 -0.163 0.000 1.022 11 A HN 1.386 nan 8.150 nan 0.000 0.532 12 W N -0.842 120.389 121.300 -0.115 0.000 2.363 12 W HA 0.288 4.948 4.660 0.001 0.000 0.296 12 W C 1.076 177.728 176.519 0.221 0.000 1.212 12 W CA 1.877 59.262 57.345 0.066 0.000 1.260 12 W CB -0.584 28.982 29.460 0.176 0.000 1.131 12 W HN 0.948 nan 8.180 nan 0.000 0.530 13 F N -1.745 118.388 119.950 0.306 0.000 2.645 13 F HA 0.683 5.210 4.527 0.001 0.000 0.310 13 F C -0.224 175.629 175.800 0.089 0.000 1.102 13 F CA -1.764 56.385 58.000 0.247 0.000 0.952 13 F CB 0.797 40.057 39.000 0.434 0.000 1.326 13 F HN -0.251 nan 8.300 nan 0.000 0.456 17 Y N -0.908 119.155 120.300 -0.395 0.000 2.576 17 Y HA 0.858 5.408 4.550 0.001 0.000 0.346 17 Y C -3.042 172.482 175.900 -0.626 0.000 1.018 17 Y CA -2.780 54.943 58.100 -0.629 0.000 1.050 17 Y CB 0.804 38.866 38.460 -0.663 0.000 1.280 17 Y HN 0.307 nan 8.280 nan 0.000 0.474 18 P HA 0.085 nan 4.420 nan 0.000 0.265 18 P C 0.363 177.422 177.300 -0.402 0.000 1.193 18 P CA 0.535 63.208 63.100 -0.711 0.000 0.765 18 P CB 1.088 32.146 31.700 -1.070 0.000 0.823 19 S N 1.486 117.016 115.700 -0.283 0.000 2.419 19 S HA -0.157 4.314 4.470 0.001 0.000 0.235 19 S C 1.143 175.765 174.600 0.036 0.000 1.019 19 S CA 1.422 59.534 58.200 -0.146 0.000 0.982 19 S CB -0.578 62.553 63.200 -0.116 0.000 0.789 19 S HN 0.566 nan 8.310 nan 0.000 0.490 20 D N -0.366 120.080 120.400 0.077 0.000 2.363 20 D HA 0.008 4.649 4.640 0.001 0.000 0.220 20 D C 0.007 176.588 176.300 0.469 0.000 0.994 20 D CA 0.331 54.470 54.000 0.231 0.000 0.890 20 D CB 0.027 40.962 40.800 0.225 0.000 0.906 20 D HN 0.360 nan 8.370 nan 0.000 0.530 21 W N 1.523 122.976 121.300 0.255 0.000 2.215 21 W HA 0.305 4.966 4.660 0.001 0.000 0.342 21 W C 0.742 177.457 176.519 0.327 0.000 1.237 21 W CA -0.614 56.932 57.345 0.335 0.000 1.283 21 W CB 0.067 29.765 29.460 0.397 0.000 1.131 21 W HN -0.270 nan 8.180 nan 0.000 0.606 22 N N 0.433 119.379 118.700 0.410 0.000 2.469 22 N HA 0.222 4.963 4.740 0.001 0.000 0.286 22 N C -1.267 174.131 175.510 -0.187 0.000 1.275 22 N CA -0.949 52.147 53.050 0.076 0.000 0.790 22 N CB 1.563 39.920 38.487 -0.216 0.000 1.446 22 N HN 0.383 nan 8.380 nan 0.000 0.501 23 E N 0.382 120.293 120.200 -0.482 0.000 2.191 23 E HA 0.478 4.829 4.350 0.001 0.000 0.278 23 E C -1.188 174.822 176.600 -0.984 0.000 0.972 23 E CA -0.247 55.728 56.400 -0.709 0.000 0.804 23 E CB 0.660 30.053 29.700 -0.511 0.000 1.110 23 E HN 0.302 nan 8.360 nan 0.000 0.394 24 F N 1.317 121.037 119.950 -0.384 0.000 2.620 24 F HA 0.243 4.771 4.527 0.001 0.000 0.320 24 F C -0.019 175.693 175.800 -0.148 0.000 1.069 24 F CA -1.109 56.766 58.000 -0.209 0.000 0.953 24 F CB 1.411 40.323 39.000 -0.147 0.000 1.322 24 F HN 0.362 nan 8.300 nan 0.000 0.479 25 E N 0.747 121.040 120.200 0.154 0.000 2.360 25 E HA 0.119 4.470 4.350 0.001 0.000 0.269 25 E C -0.668 175.963 176.600 0.052 0.000 1.022 25 E CA 0.535 56.995 56.400 0.101 0.000 0.887 25 E CB 0.752 30.551 29.700 0.165 0.000 0.990 25 E HN 0.567 nan 8.360 nan 0.000 0.426 26 D N 2.572 122.961 120.400 -0.018 0.000 2.539 26 D HA 0.284 4.924 4.640 0.001 0.000 0.232 26 D C -0.257 176.002 176.300 -0.069 0.000 1.256 26 D CA 0.883 54.858 54.000 -0.042 0.000 0.810 26 D CB 0.205 40.965 40.800 -0.066 0.000 1.090 26 D HN 0.657 nan 8.370 nan 0.000 0.519 27 G N -0.227 108.532 108.800 -0.069 0.000 2.707 27 G HA2 0.219 4.180 3.960 0.001 0.000 0.686 27 G HA3 0.219 4.180 3.960 0.001 0.000 0.686 27 G C -0.084 174.742 174.900 -0.124 0.000 1.315 27 G CA -0.372 44.684 45.100 -0.073 0.000 0.832 27 G HN 0.360 nan 8.290 nan 0.000 0.573 28 E N -0.228 119.919 120.200 -0.088 0.000 2.493 28 E HA 0.551 4.902 4.350 0.001 0.000 0.255 28 E C 2.093 178.612 176.600 -0.134 0.000 0.999 28 E CA 1.425 57.766 56.400 -0.099 0.000 0.934 28 E CB 0.136 29.810 29.700 -0.044 0.000 0.940 28 E HN 2.709 nan 8.360 nan 0.000 0.473 29 G N 1.236 109.891 108.800 -0.242 0.000 2.176 29 G HA2 -0.198 3.763 3.960 0.001 0.000 0.253 29 G HA3 -0.198 3.763 3.960 0.001 0.000 0.253 29 G C 0.669 175.330 174.900 -0.398 0.000 0.979 29 G CA 0.833 45.778 45.100 -0.259 0.000 0.641 29 G HN 1.504 nan 8.290 nan 0.000 0.530 30 S N -0.792 114.584 115.700 -0.542 0.000 2.566 30 S HA 0.882 5.353 4.470 0.001 0.000 0.298 30 S C -1.127 172.979 174.600 -0.824 0.000 1.083 30 S CA -0.644 57.286 58.200 -0.450 0.000 0.978 30 S CB 0.979 64.087 63.200 -0.153 0.000 1.073 30 S HN 0.517 nan 8.310 nan 0.000 0.491 31 F N 2.398 122.380 119.950 0.054 0.000 2.556 31 F HA 0.658 5.185 4.527 0.001 0.000 0.314 31 F C -0.603 175.129 175.800 -0.113 0.000 1.106 31 F CA -0.876 57.080 58.000 -0.072 0.000 0.911 31 F CB 1.802 40.807 39.000 0.009 0.000 1.190 31 F HN 0.395 nan 8.300 nan 0.000 0.448 32 L N 3.860 124.944 121.223 -0.231 0.000 2.362 32 L HA 0.819 5.160 4.340 0.001 0.000 0.275 32 L C -1.912 174.710 176.870 -0.413 0.000 0.998 32 L CA -0.732 54.052 54.840 -0.094 0.000 0.820 32 L CB 1.217 43.298 42.059 0.036 0.000 1.270 32 L HN 0.434 nan 8.230 nan 0.000 0.415 33 F N 5.321 125.364 119.950 0.154 0.000 2.578 33 F HA 0.722 5.250 4.527 0.001 0.000 0.311 33 F C -0.798 174.980 175.800 -0.036 0.000 1.094 33 F CA -0.611 57.407 58.000 0.031 0.000 0.923 33 F CB 1.787 40.746 39.000 -0.068 0.000 1.230 33 F HN 0.548 nan 8.300 nan 0.000 0.450 34 Y N -0.459 119.915 120.300 0.123 0.000 2.677 34 Y HA 0.462 5.013 4.550 0.001 0.000 0.334 34 Y C -1.485 174.480 175.900 0.109 0.000 1.196 34 Y CA -1.643 56.353 58.100 -0.173 0.000 1.059 34 Y CB 0.939 39.474 38.460 0.124 0.000 1.315 34 Y HN 0.533 nan 8.280 nan 0.000 0.455 35 N N 3.532 122.422 118.700 0.316 0.000 2.420 35 N HA 0.242 4.983 4.740 0.001 0.000 0.262 35 N C -1.947 173.913 175.510 0.584 0.000 1.144 35 N CA -2.145 51.199 53.050 0.490 0.000 0.952 35 N CB 1.243 40.021 38.487 0.484 0.000 1.081 35 N HN 0.613 nan 8.380 nan 0.000 0.480 36 P HA 0.016 nan 4.420 nan 0.000 0.240 36 P C 0.351 177.833 177.300 0.303 0.000 1.190 36 P CA 0.473 63.829 63.100 0.427 0.000 0.781 36 P CB 0.748 32.672 31.700 0.374 0.000 0.931 37 D N 0.427 120.997 120.400 0.283 0.000 2.394 37 D HA -0.020 4.620 4.640 0.001 0.000 0.237 37 D C 0.085 176.512 176.300 0.211 0.000 1.028 37 D CA 0.947 55.074 54.000 0.212 0.000 0.937 37 D CB 0.013 40.925 40.800 0.188 0.000 1.072 37 D HN -0.181 nan 8.370 nan 0.000 0.457 38 V N 1.421 121.479 119.914 0.239 0.000 2.350 38 V HA 0.250 4.371 4.120 0.001 0.000 0.285 38 V C -0.826 175.458 176.094 0.316 0.000 1.014 38 V CA -0.980 61.463 62.300 0.238 0.000 0.831 38 V CB 1.079 33.010 31.823 0.181 0.000 1.000 38 V HN 0.262 nan 8.190 nan 0.000 0.433 39 W N 4.937 126.302 121.300 0.108 0.000 2.253 39 W HA 0.425 5.086 4.660 0.001 0.000 0.322 39 W C 1.173 177.755 176.519 0.105 0.000 1.342 39 W CA 0.251 57.650 57.345 0.091 0.000 1.218 39 W CB 1.344 30.799 29.460 -0.009 0.000 1.205 39 W HN 0.718 nan 8.180 nan 0.000 0.551 40 T N 2.664 117.020 114.554 -0.331 0.000 3.091 40 T HA 0.545 4.896 4.350 0.001 0.000 0.277 40 T C 0.426 174.653 174.700 -0.788 0.000 0.996 40 T CA 0.199 62.090 62.100 -0.347 0.000 0.897 40 T CB -0.411 68.521 68.868 0.106 0.000 1.109 40 T HN 1.192 nan 8.240 nan 0.000 0.534 41 G N 1.186 108.911 108.800 -1.792 0.000 2.362 41 G HA2 0.123 4.084 3.960 0.001 0.000 0.656 41 G HA3 0.123 4.084 3.960 0.001 0.000 0.656 41 G C -1.919 172.601 174.900 -0.634 0.000 1.376 41 G CA -1.208 42.925 45.100 -1.612 0.000 0.971 41 G HN 0.261 nan 8.290 nan 0.000 0.636 42 N N -0.213 118.363 118.700 -0.207 0.000 2.425 42 N HA 0.570 5.311 4.740 0.001 0.000 0.268 42 N C -1.130 174.572 175.510 0.319 0.000 0.991 42 N CA -0.299 52.863 53.050 0.186 0.000 0.931 42 N CB 1.536 40.157 38.487 0.223 0.000 1.130 42 N HN 0.460 nan 8.380 nan 0.000 0.493 43 F N 2.640 122.754 119.950 0.273 0.000 2.415 43 F HA 0.446 4.973 4.527 0.001 0.000 0.348 43 F C 0.103 176.107 175.800 0.341 0.000 1.119 43 F CA -0.625 57.611 58.000 0.392 0.000 1.069 43 F CB 0.720 39.843 39.000 0.205 0.000 1.124 43 F HN 0.209 nan 8.300 nan 0.000 0.472 44 R N 6.568 126.871 120.500 -0.328 0.000 2.750 44 R HA 0.711 5.052 4.340 0.001 0.000 0.281 44 R C -1.592 174.502 176.300 -0.343 0.000 0.972 44 R CA -1.160 54.854 56.100 -0.142 0.000 0.912 44 R CB 2.717 33.006 30.300 -0.018 0.000 1.187 44 R HN 0.796 nan 8.270 nan 0.000 0.464 45 I N 0.396 120.989 120.570 0.039 0.000 2.686 45 I HA 0.437 4.608 4.170 0.001 0.000 0.295 45 I C -1.308 174.961 176.117 0.252 0.000 1.114 45 I CA -0.244 61.117 61.300 0.101 0.000 1.038 45 I CB 2.331 40.428 38.000 0.161 0.000 1.238 45 I HN 0.550 nan 8.210 nan 0.000 0.420 46 S N 4.815 120.610 115.700 0.158 0.000 2.549 46 S HA 0.926 5.396 4.470 0.001 0.000 0.280 46 S C -1.031 173.503 174.600 -0.110 0.000 1.109 46 S CA -0.582 57.636 58.200 0.031 0.000 0.905 46 S CB 1.931 65.095 63.200 -0.060 0.000 1.081 46 S HN 0.807 nan 8.310 nan 0.000 0.477 47 A N 1.729 124.374 122.820 -0.292 0.000 2.454 47 A HA 0.957 5.278 4.320 0.001 0.000 0.302 47 A C -1.706 175.581 177.584 -0.496 0.000 1.079 47 A CA -0.613 51.262 52.037 -0.270 0.000 0.731 47 A CB 0.825 19.955 19.000 0.217 0.000 1.299 47 A HN 0.623 nan 8.150 nan 0.000 0.413 48 F N 0.339 120.422 119.950 0.221 0.000 2.581 48 F HA 0.507 5.034 4.527 0.001 0.000 0.311 48 F C 0.107 175.892 175.800 -0.024 0.000 1.113 48 F CA -0.496 57.648 58.000 0.240 0.000 0.935 48 F CB 2.491 41.654 39.000 0.271 0.000 1.232 48 F HN 0.440 nan 8.300 nan 0.000 0.445 49 K N 1.227 121.568 120.400 -0.098 0.000 2.164 49 K HA 0.844 5.165 4.320 0.001 0.000 0.258 49 K C 0.006 176.242 176.600 -0.606 0.000 0.951 49 K CA -0.737 55.297 56.287 -0.421 0.000 0.844 49 K CB 2.364 34.494 32.500 -0.617 0.000 1.099 49 K HN 0.877 nan 8.250 nan 0.000 0.435 50 G N 0.988 109.318 108.800 -0.783 0.000 3.039 50 G HA2 0.099 4.059 3.960 0.001 0.000 0.202 50 G HA3 0.099 4.059 3.960 0.001 0.000 0.202 50 G C -0.878 173.852 174.900 -0.285 0.000 1.151 50 G CA -0.529 44.119 45.100 -0.752 0.000 0.836 50 G HN 0.658 nan 8.290 nan 0.000 0.598 51 N N 0.216 118.855 118.700 -0.102 0.000 2.263 51 N HA 0.362 5.103 4.740 0.001 0.000 0.239 51 N C 1.436 176.977 175.510 0.052 0.000 1.317 51 N CA 0.526 53.582 53.050 0.010 0.000 0.909 51 N CB 0.640 39.161 38.487 0.057 0.000 1.171 51 N HN 0.694 nan 8.380 nan 0.000 0.492 52 A N -0.422 122.424 122.820 0.044 0.000 2.019 52 A HA -0.104 4.217 4.320 0.001 0.000 0.219 52 A C 1.686 179.313 177.584 0.072 0.000 1.164 52 A CA 1.770 53.833 52.037 0.044 0.000 0.644 52 A CB -0.929 18.091 19.000 0.032 0.000 0.805 52 A HN 0.845 nan 8.150 nan 0.000 0.449 53 S N -2.457 113.298 115.700 0.093 0.000 2.582 53 S HA 0.156 4.627 4.470 0.001 0.000 0.234 53 S C 1.130 175.805 174.600 0.126 0.000 0.961 53 S CA -0.076 58.180 58.200 0.093 0.000 0.953 53 S CB -0.614 62.624 63.200 0.065 0.000 0.800 53 S HN 0.458 nan 8.310 nan 0.000 0.471 54 Y N 2.883 123.191 120.300 0.013 0.000 2.181 54 Y HA 0.060 4.610 4.550 0.001 0.000 0.288 54 Y C 2.298 178.214 175.900 0.027 0.000 1.146 54 Y CA 1.534 59.640 58.100 0.011 0.000 1.164 54 Y CB -0.890 37.566 38.460 -0.005 0.000 0.982 54 Y HN 0.388 nan 8.280 nan 0.000 0.515 55 G N -0.081 108.801 108.800 0.137 0.000 2.453 55 G HA2 -0.259 3.702 3.960 0.001 0.000 0.215 55 G HA3 -0.259 3.702 3.960 0.001 0.000 0.215 55 G C 1.752 176.692 174.900 0.066 0.000 1.201 55 G CA 0.956 46.115 45.100 0.098 0.000 0.784 55 G HN 0.307 nan 8.290 nan 0.000 0.545 56 K N 0.106 120.553 120.400 0.078 0.000 2.097 56 K HA -0.083 4.238 4.320 0.001 0.000 0.206 56 K C 2.170 178.782 176.600 0.019 0.000 1.049 56 K CA 1.236 57.562 56.287 0.065 0.000 0.933 56 K CB -0.126 32.413 32.500 0.065 0.000 0.717 56 K HN 0.146 nan 8.250 nan 0.000 0.442 57 D N 0.612 121.002 120.400 -0.017 0.000 2.144 57 D HA -0.138 4.503 4.640 0.001 0.000 0.199 57 D C 1.727 177.965 176.300 -0.103 0.000 0.984 57 D CA 1.181 55.148 54.000 -0.055 0.000 0.834 57 D CB -0.115 40.641 40.800 -0.072 0.000 0.955 57 D HN 0.191 nan 8.370 nan 0.000 0.465 58 A N 0.442 123.161 122.820 -0.169 0.000 1.902 58 A HA -0.131 4.190 4.320 0.001 0.000 0.217 58 A C 2.350 179.905 177.584 -0.047 0.000 1.181 58 A CA 0.891 52.826 52.037 -0.169 0.000 0.623 58 A CB -0.646 18.220 19.000 -0.224 0.000 0.818 58 A HN 0.204 nan 8.150 nan 0.000 0.443 59 I N -0.855 119.721 120.570 0.009 0.000 2.202 59 I HA -0.256 3.914 4.170 0.001 0.000 0.242 59 I C 2.747 178.885 176.117 0.035 0.000 1.091 59 I CA 1.284 62.619 61.300 0.058 0.000 1.368 59 I CB -0.351 37.709 38.000 0.100 0.000 1.058 59 I HN 0.264 nan 8.210 nan 0.000 0.410 60 R N 0.249 120.760 120.500 0.019 0.000 2.096 60 R HA -0.226 4.115 4.340 0.001 0.000 0.235 60 R C 2.295 178.593 176.300 -0.003 0.000 1.127 60 R CA 1.443 57.550 56.100 0.012 0.000 0.968 60 R CB -0.420 29.886 30.300 0.009 0.000 0.861 60 R HN 0.325 nan 8.270 nan 0.000 0.440 61 Q N 1.261 121.047 119.800 -0.024 0.000 2.084 61 Q HA -0.206 4.135 4.340 0.001 0.000 0.202 61 Q C 1.819 177.804 176.000 -0.026 0.000 0.978 61 Q CA 1.859 57.642 55.803 -0.034 0.000 0.844 61 Q CB -0.049 28.650 28.738 -0.065 0.000 0.898 61 Q HN 0.187 nan 8.270 nan 0.000 0.426 62 E N -0.290 119.900 120.200 -0.016 0.000 2.072 62 E HA -0.103 4.247 4.350 0.001 0.000 0.191 62 E C 1.804 178.402 176.600 -0.004 0.000 0.985 62 E CA 1.214 57.609 56.400 -0.009 0.000 0.801 62 E CB -0.365 29.342 29.700 0.011 0.000 0.750 62 E HN 0.499 nan 8.360 nan 0.000 0.452 63 L N 0.485 121.714 121.223 0.010 0.000 2.083 63 L HA -0.172 4.169 4.340 0.001 0.000 0.209 63 L C 2.690 179.560 176.870 0.001 0.000 1.083 63 L CA 1.668 56.516 54.840 0.012 0.000 0.752 63 L CB -0.486 41.589 42.059 0.026 0.000 0.899 63 L HN 0.166 nan 8.230 nan 0.000 0.433 64 K N 0.536 120.934 120.400 -0.003 0.000 2.031 64 K HA -0.168 4.153 4.320 0.001 0.000 0.205 64 K C 1.891 178.483 176.600 -0.014 0.000 1.049 64 K CA 1.428 57.711 56.287 -0.007 0.000 0.939 64 K CB 0.054 32.549 32.500 -0.009 0.000 0.717 64 K HN 0.316 nan 8.250 nan 0.000 0.438 65 E N 0.165 120.354 120.200 -0.019 0.000 2.158 65 E HA -0.094 4.257 4.350 0.001 0.000 0.191 65 E C 0.269 176.853 176.600 -0.028 0.000 0.982 65 E CA 0.331 56.716 56.400 -0.024 0.000 0.823 65 E CB 0.076 29.758 29.700 -0.030 0.000 0.766 65 E HN 0.141 nan 8.360 nan 0.000 0.468 66 N N 1.193 119.875 118.700 -0.029 0.000 2.558 66 N HA 0.007 4.747 4.740 0.001 0.000 0.242 66 N C -0.481 175.008 175.510 -0.035 0.000 0.979 66 N CA -0.103 52.924 53.050 -0.038 0.000 0.931 66 N CB 0.950 39.408 38.487 -0.049 0.000 1.122 66 N HN -0.116 nan 8.380 nan 0.000 0.508 67 D N 0.573 120.954 120.400 -0.032 0.000 2.264 67 D HA -0.134 4.506 4.640 0.001 0.000 0.208 67 D C 1.398 177.677 176.300 -0.036 0.000 0.966 67 D CA 0.998 54.982 54.000 -0.027 0.000 0.864 67 D CB 0.144 40.930 40.800 -0.022 0.000 0.933 67 D HN 0.631 nan 8.370 nan 0.000 0.499 68 S N -0.379 115.289 115.700 -0.054 0.000 2.603 68 S HA 0.247 4.718 4.470 0.001 0.000 0.220 68 S C 0.968 175.508 174.600 -0.100 0.000 0.967 68 S CA -0.256 57.899 58.200 -0.076 0.000 0.920 68 S CB 0.083 63.227 63.200 -0.094 0.000 0.773 68 S HN 0.171 nan 8.310 nan 0.000 0.529 69 A N 1.885 124.659 122.820 -0.078 0.000 2.340 69 A HA 0.673 4.993 4.320 0.001 0.000 0.268 69 A C 0.446 178.021 177.584 -0.016 0.000 1.100 69 A CA -0.213 51.782 52.037 -0.070 0.000 0.803 69 A CB 0.547 19.523 19.000 -0.039 0.000 1.043 69 A HN 0.786 nan 8.150 nan 0.000 0.488 70 S N 1.054 116.768 115.700 0.023 0.000 2.627 70 S HA 0.654 5.125 4.470 0.001 0.000 0.283 70 S C -0.927 173.753 174.600 0.134 0.000 1.127 70 S CA -0.737 57.507 58.200 0.075 0.000 0.863 70 S CB 1.116 64.364 63.200 0.080 0.000 1.121 70 S HN 0.986 nan 8.310 nan 0.000 0.479 71 L N 2.761 124.058 121.223 0.123 0.000 2.281 71 L HA 0.686 5.026 4.340 0.001 0.000 0.285 71 L C -0.509 176.456 176.870 0.159 0.000 1.074 71 L CA -0.124 54.801 54.840 0.142 0.000 0.817 71 L CB 0.888 43.011 42.059 0.107 0.000 1.168 71 L HN 0.791 nan 8.230 nan 0.000 0.434 72 V N 2.092 122.125 119.914 0.198 0.000 2.823 72 V HA 0.632 4.752 4.120 0.001 0.000 0.312 72 V C -0.643 175.551 176.094 0.167 0.000 1.072 72 V CA -1.062 61.344 62.300 0.176 0.000 0.937 72 V CB 1.781 33.721 31.823 0.195 0.000 1.013 72 V HN 0.755 nan 8.190 nan 0.000 0.430 73 K N 3.206 123.678 120.400 0.120 0.000 2.213 73 K HA 0.732 5.053 4.320 0.001 0.000 0.270 73 K C -1.298 175.354 176.600 0.086 0.000 1.002 73 K CA -0.673 55.678 56.287 0.106 0.000 0.868 73 K CB 1.310 33.849 32.500 0.066 0.000 1.093 73 K HN 0.831 nan 8.250 nan 0.000 0.454 74 I N 4.568 125.202 120.570 0.107 0.000 2.439 74 I HA 0.254 4.425 4.170 0.001 0.000 0.283 74 I C 0.763 176.937 176.117 0.095 0.000 1.023 74 I CA -0.487 60.848 61.300 0.060 0.000 1.100 74 I CB 1.418 39.413 38.000 -0.008 0.000 1.238 74 I HN 1.029 nan 8.210 nan 0.000 0.445 75 G N 5.052 113.869 108.800 0.027 0.000 2.591 75 G HA2 -0.389 3.572 3.960 0.001 0.000 0.298 75 G HA3 -0.389 3.572 3.960 0.001 0.000 0.298 75 G C 0.856 175.711 174.900 -0.074 0.000 1.195 75 G CA 0.801 45.898 45.100 -0.004 0.000 0.989 75 G HN 0.715 nan 8.290 nan 0.000 0.551 76 T N -2.502 111.911 114.554 -0.235 0.000 3.100 76 T HA 0.277 4.628 4.350 0.001 0.000 0.253 76 T C 0.677 175.106 174.700 -0.451 0.000 1.118 76 T CA 0.911 62.769 62.100 -0.403 0.000 1.058 76 T CB -0.054 68.454 68.868 -0.601 0.000 0.953 76 T HN 0.500 nan 8.240 nan 0.000 0.515 77 W N 2.251 123.550 121.300 -0.001 0.000 2.351 77 W HA 0.515 5.175 4.660 0.001 0.000 0.311 77 W C -0.689 175.861 176.519 0.052 0.000 1.168 77 W CA -1.163 56.199 57.345 0.027 0.000 1.200 77 W CB 0.632 30.091 29.460 -0.003 0.000 1.221 77 W HN -0.041 nan 8.180 nan 0.000 0.519 78 D N 2.842 123.422 120.400 0.299 0.000 2.316 78 D HA 0.247 4.888 4.640 0.001 0.000 0.245 78 D C -0.660 175.812 176.300 0.288 0.000 1.171 78 D CA -0.010 54.131 54.000 0.235 0.000 0.856 78 D CB 0.742 41.644 40.800 0.170 0.000 1.090 78 D HN 0.178 nan 8.370 nan 0.000 0.476 79 C N 2.068 121.538 119.300 0.283 0.000 2.379 79 C HA 0.717 5.178 4.460 0.001 0.000 0.323 79 C C 0.626 175.792 174.990 0.294 0.000 1.262 79 C CA -1.006 58.209 59.018 0.328 0.000 1.581 79 C CB 0.927 28.938 27.740 0.452 0.000 2.221 79 C HN 0.670 nan 8.230 nan 0.000 0.497 80 A N 2.909 125.877 122.820 0.247 0.000 2.415 80 A HA 0.499 4.820 4.320 0.001 0.000 0.309 80 A C -0.867 176.835 177.584 0.196 0.000 1.356 80 A CA 0.064 52.210 52.037 0.181 0.000 0.998 80 A CB -0.170 18.897 19.000 0.111 0.000 1.145 80 A HN 0.857 nan 8.150 nan 0.000 0.545 81 Y N 3.167 123.482 120.300 0.024 0.000 2.377 81 Y HA 0.602 5.152 4.550 0.001 0.000 0.339 81 Y C 0.109 175.919 175.900 -0.150 0.000 1.011 81 Y CA -0.685 57.331 58.100 -0.139 0.000 1.093 81 Y CB 1.725 40.125 38.460 -0.101 0.000 1.201 81 Y HN 0.762 nan 8.280 nan 0.000 0.455 82 S N 4.371 119.533 115.700 -0.897 0.000 2.579 82 S HA 0.780 5.251 4.470 0.001 0.000 0.272 82 S C -1.789 172.305 174.600 -0.843 0.000 1.141 82 S CA -1.244 56.497 58.200 -0.765 0.000 0.843 82 S CB 2.268 65.256 63.200 -0.354 0.000 1.122 82 S HN 0.610 nan 8.310 nan 0.000 0.468 83 K N 0.388 120.434 120.400 -0.590 0.000 2.426 83 K HA 0.711 5.032 4.320 0.001 0.000 0.251 83 K C -0.816 175.626 176.600 -0.263 0.000 0.941 83 K CA -0.611 55.397 56.287 -0.465 0.000 0.808 83 K CB 2.376 34.625 32.500 -0.419 0.000 1.265 83 K HN 0.805 nan 8.250 nan 0.000 0.432 87 Q N 1.478 121.378 119.800 0.167 0.000 2.340 87 Q HA 0.541 4.882 4.340 0.001 0.000 0.268 87 Q C -1.773 174.283 176.000 0.093 0.000 1.031 87 Q CA -0.564 55.163 55.803 -0.128 0.000 0.804 87 Q CB 2.344 30.848 28.738 -0.391 0.000 1.286 87 Q HN 0.817 nan 8.270 nan 0.000 0.448 88 E N 2.886 123.151 120.200 0.107 0.000 2.263 88 E HA 0.140 4.490 4.350 0.001 0.000 0.268 88 E C -0.999 175.648 176.600 0.080 0.000 0.884 88 E CA -0.178 56.316 56.400 0.156 0.000 0.766 88 E CB 1.086 30.941 29.700 0.259 0.000 1.196 88 E HN 0.760 nan 8.360 nan 0.000 0.416 89 E N 2.340 122.547 120.200 0.013 0.000 2.539 89 E HA -0.338 4.013 4.350 0.001 0.000 0.253 89 E C 0.592 177.159 176.600 -0.054 0.000 1.145 89 E CA 0.669 57.059 56.400 -0.017 0.000 0.738 89 E CB -1.326 28.369 29.700 -0.008 0.000 1.308 89 E HN 1.046 nan 8.360 nan 0.000 0.409 90 G N -1.127 107.608 108.800 -0.109 0.000 2.199 90 G HA2 -0.321 3.639 3.960 0.001 0.000 0.254 90 G HA3 -0.321 3.639 3.960 0.001 0.000 0.254 90 G C 0.352 175.077 174.900 -0.292 0.000 0.982 90 G CA 0.522 45.515 45.100 -0.177 0.000 0.632 90 G HN 0.284 nan 8.290 nan 0.000 0.529 91 T N 0.852 115.243 114.554 -0.271 0.000 2.867 91 T HA 0.585 4.936 4.350 0.001 0.000 0.282 91 T C -0.475 173.826 174.700 -0.665 0.000 1.000 91 T CA -0.231 61.623 62.100 -0.410 0.000 1.042 91 T CB 1.291 69.940 68.868 -0.366 0.000 0.973 91 T HN 0.197 nan 8.240 nan 0.000 0.465 92 Y N 1.857 121.870 120.300 -0.479 0.000 2.313 92 Y HA 0.482 5.033 4.550 0.001 0.000 0.332 92 Y C -0.197 175.246 175.900 -0.761 0.000 1.071 92 Y CA -0.405 57.416 58.100 -0.464 0.000 1.169 92 Y CB 0.585 38.886 38.460 -0.264 0.000 1.192 92 Y HN 0.574 nan 8.280 nan 0.000 0.487 93 Y N -0.330 119.734 120.300 -0.393 0.000 2.605 93 Y HA 0.615 5.166 4.550 0.002 0.000 0.343 93 Y C -0.173 175.490 175.900 -0.394 0.000 1.036 93 Y CA -1.261 56.541 58.100 -0.495 0.000 1.065 93 Y CB 2.065 39.952 38.460 -0.956 0.000 1.288 93 Y HN 0.331 nan 8.280 nan 0.000 0.481 94 T N 0.753 115.311 114.554 0.007 0.000 2.824 94 T HA 0.358 4.708 4.350 0.001 0.000 0.282 94 T C -0.855 173.918 174.700 0.121 0.000 0.993 94 T CA -0.870 61.241 62.100 0.019 0.000 0.967 94 T CB 1.340 70.162 68.868 -0.078 0.000 0.960 94 T HN 0.502 nan 8.240 nan 0.000 0.441 95 S N 3.240 119.035 115.700 0.158 0.000 2.448 95 S HA 0.311 4.782 4.470 0.001 0.000 0.320 95 S C -0.432 174.112 174.600 -0.093 0.000 1.071 95 S CA -0.769 57.520 58.200 0.148 0.000 1.113 95 S CB -0.016 63.278 63.200 0.158 0.000 0.972 95 S HN 0.638 nan 8.310 nan 0.000 0.465 96 H N 3.851 122.963 119.070 0.070 0.000 2.502 96 H HA 0.477 5.033 4.556 0.001 0.000 0.327 96 H C -0.556 174.651 175.328 -0.202 0.000 1.099 96 H CA -0.521 55.446 56.048 -0.136 0.000 1.323 96 H CB 1.543 31.266 29.762 -0.066 0.000 1.450 96 H HN 0.446 nan 8.280 nan 0.000 0.502 97 L N 3.906 124.947 121.223 -0.304 0.000 2.409 97 L HA 0.336 4.677 4.340 0.001 0.000 0.272 97 L C -1.727 175.081 176.870 -0.102 0.000 0.980 97 L CA -0.563 54.224 54.840 -0.087 0.000 0.826 97 L CB 1.477 43.496 42.059 -0.066 0.000 1.268 97 L HN 0.576 nan 8.230 nan 0.000 0.407 98 W N 6.958 128.400 121.300 0.236 0.000 2.538 98 W HA 0.474 5.135 4.660 0.001 0.000 0.322 98 W C -0.905 175.693 176.519 0.133 0.000 1.028 98 W CA -0.775 56.701 57.345 0.219 0.000 1.228 98 W CB 2.028 31.591 29.460 0.172 0.000 1.356 98 W HN 0.232 nan 8.180 nan 0.000 0.452 99 I N 2.995 123.754 120.570 0.315 0.000 2.354 99 I HA 0.409 4.579 4.170 0.001 0.000 0.292 99 I C 0.384 176.641 176.117 0.233 0.000 0.989 99 I CA -0.021 61.414 61.300 0.227 0.000 1.188 99 I CB 1.341 39.425 38.000 0.139 0.000 1.342 99 I HN 0.280 nan 8.210 nan 0.000 0.457 100 T N 3.421 118.112 114.554 0.227 0.000 2.654 100 T HA 0.913 5.264 4.350 0.001 0.000 0.289 100 T C -0.579 174.305 174.700 0.306 0.000 1.062 100 T CA -0.170 62.086 62.100 0.261 0.000 1.041 100 T CB 2.136 71.149 68.868 0.243 0.000 1.417 100 T HN 0.992 nan 8.240 nan 0.000 0.510 101 G N -0.138 108.932 108.800 0.450 0.000 2.321 101 G HA2 0.468 4.429 3.960 0.001 0.000 0.298 101 G HA3 0.468 4.429 3.960 0.001 0.000 0.298 101 G C -1.126 174.110 174.900 0.560 0.000 1.385 101 G CA 0.317 45.696 45.100 0.465 0.000 0.856 101 G HN 0.882 nan 8.290 nan 0.000 0.584 102 T N -1.309 113.510 114.554 0.443 0.000 2.957 102 T HA 0.693 5.044 4.350 0.001 0.000 0.336 102 T C 0.934 175.756 174.700 0.203 0.000 1.462 102 T CA 1.566 63.853 62.100 0.312 0.000 1.073 102 T CB 0.882 69.939 68.868 0.315 0.000 1.319 102 T HN 2.766 nan 8.240 nan 0.000 0.485 103 G N 4.410 113.293 108.800 0.138 0.000 2.611 103 G HA2 -0.322 3.639 3.960 0.001 0.000 0.301 103 G HA3 -0.322 3.639 3.960 0.001 0.000 0.301 103 G C 0.560 175.521 174.900 0.101 0.000 1.233 103 G CA 0.798 45.957 45.100 0.098 0.000 0.993 103 G HN 1.441 nan 8.290 nan 0.000 0.553 104 N N 0.943 119.678 118.700 0.058 0.000 2.314 104 N HA 0.242 4.983 4.740 0.001 0.000 0.200 104 N C 0.483 176.006 175.510 0.021 0.000 1.135 104 N CA 0.681 53.757 53.050 0.042 0.000 0.835 104 N CB 0.459 38.914 38.487 -0.054 0.000 0.989 104 N HN 0.813 nan 8.380 nan 0.000 0.478 105 I N 0.326 120.917 120.570 0.034 0.000 2.465 105 I HA 0.611 4.781 4.170 0.001 0.000 0.291 105 I C -1.165 174.910 176.117 -0.070 0.000 1.014 105 I CA -0.943 60.309 61.300 -0.081 0.000 1.093 105 I CB 1.763 39.620 38.000 -0.238 0.000 1.267 105 I HN 0.069 nan 8.210 nan 0.000 0.431 106 A N 6.808 129.607 122.820 -0.035 0.000 2.350 106 A HA 0.808 5.129 4.320 0.001 0.000 0.324 106 A C -1.567 175.871 177.584 -0.244 0.000 1.118 106 A CA -0.336 51.679 52.037 -0.036 0.000 0.783 106 A CB 0.802 19.845 19.000 0.071 0.000 1.236 106 A HN 0.588 nan 8.150 nan 0.000 0.457 107 F N 0.186 120.200 119.950 0.107 0.000 2.532 107 F HA 0.562 5.090 4.527 0.001 0.000 0.321 107 F C 0.388 176.246 175.800 0.097 0.000 1.089 107 F CA -0.373 57.638 58.000 0.018 0.000 0.926 107 F CB 2.288 41.142 39.000 -0.244 0.000 1.168 107 F HN 0.658 nan 8.300 nan 0.000 0.459 108 E N 2.145 122.546 120.200 0.335 0.000 2.185 108 E HA 0.469 4.820 4.350 0.001 0.000 0.261 108 E C -1.721 174.989 176.600 0.184 0.000 0.879 108 E CA -0.448 56.113 56.400 0.268 0.000 0.756 108 E CB 1.521 31.407 29.700 0.309 0.000 1.152 108 E HN 0.747 nan 8.360 nan 0.000 0.416 109 C N 3.921 123.333 119.300 0.187 0.000 2.417 109 C HA 0.804 5.265 4.460 0.001 0.000 0.324 109 C C -0.547 174.603 174.990 0.266 0.000 1.240 109 C CA -0.183 58.894 59.018 0.099 0.000 1.632 109 C CB 0.336 28.161 27.740 0.141 0.000 2.241 109 C HN 0.800 nan 8.230 nan 0.000 0.499 110 S N 3.757 119.511 115.700 0.089 0.000 2.595 110 S HA 0.860 5.331 4.470 0.001 0.000 0.281 110 S C -1.225 173.607 174.600 0.386 0.000 1.117 110 S CA -0.517 57.862 58.200 0.297 0.000 0.873 110 S CB 1.759 65.056 63.200 0.161 0.000 1.108 110 S HN 0.767 nan 8.310 nan 0.000 0.477 111 F N 1.184 121.374 119.950 0.399 0.000 2.617 111 F HA 0.578 5.105 4.527 0.001 0.000 0.325 111 F C -0.874 175.153 175.800 0.379 0.000 1.179 111 F CA -0.264 57.979 58.000 0.404 0.000 0.965 111 F CB 1.971 41.323 39.000 0.586 0.000 1.232 111 F HN 0.737 nan 8.300 nan 0.000 0.461 112 T N 5.763 120.307 114.554 -0.016 0.000 2.758 112 T HA 0.665 5.016 4.350 0.001 0.000 0.285 112 T C -1.066 173.485 174.700 -0.248 0.000 0.981 112 T CA -0.540 61.581 62.100 0.036 0.000 0.965 112 T CB 1.453 70.413 68.868 0.153 0.000 0.927 112 T HN 0.479 nan 8.240 nan 0.000 0.448 113 V N 4.898 124.748 119.914 -0.107 0.000 3.078 113 V HA 0.612 4.733 4.120 0.001 0.000 0.311 113 V C -2.628 173.515 176.094 0.081 0.000 1.138 113 V CA -2.847 59.297 62.300 -0.260 0.000 1.007 113 V CB 2.702 34.357 31.823 -0.279 0.000 1.045 113 V HN 0.569 nan 8.190 nan 0.000 0.432 114 P HA 0.113 nan 4.420 nan 0.000 0.266 114 P C -1.144 176.136 177.300 -0.033 0.000 1.195 114 P CA 0.009 63.104 63.100 -0.008 0.000 0.768 114 P CB 0.227 31.926 31.700 -0.001 0.000 0.838 115 K N 2.228 122.575 120.400 -0.088 0.000 2.484 115 K HA 0.185 4.505 4.320 0.001 0.000 0.280 115 K C 1.210 177.803 176.600 -0.012 0.000 1.013 115 K CA 1.114 57.377 56.287 -0.040 0.000 1.029 115 K CB -0.779 31.683 32.500 -0.063 0.000 0.902 115 K HN 0.746 nan 8.250 nan 0.000 0.481 116 G N 2.361 111.177 108.800 0.027 0.000 2.217 116 G HA2 -0.238 3.723 3.960 0.001 0.000 0.246 116 G HA3 -0.238 3.723 3.960 0.001 0.000 0.246 116 G C 0.395 175.333 174.900 0.063 0.000 0.990 116 G CA -0.105 45.018 45.100 0.039 0.000 0.627 116 G HN 0.981 nan 8.290 nan 0.000 0.522 117 G N 0.245 109.084 108.800 0.065 0.000 2.483 117 G HA2 0.509 4.470 3.960 0.001 0.000 0.248 117 G HA3 0.509 4.470 3.960 0.001 0.000 0.248 117 G C 0.443 175.418 174.900 0.125 0.000 1.248 117 G CA 1.056 46.194 45.100 0.063 0.000 0.838 117 G HN 1.176 nan 8.290 nan 0.000 0.566 118 S N 0.036 115.811 115.700 0.124 0.000 2.549 118 S HA 0.336 4.806 4.470 0.001 0.000 0.286 118 S C 1.296 176.039 174.600 0.238 0.000 1.314 118 S CA 0.152 58.442 58.200 0.151 0.000 1.062 118 S CB 0.795 64.067 63.200 0.120 0.000 0.865 118 S HN 1.101 nan 8.310 nan 0.000 0.498 119 A N 4.718 127.642 122.820 0.174 0.000 2.348 119 A HA 0.267 4.587 4.320 0.001 0.000 0.224 119 A C 1.805 179.414 177.584 0.041 0.000 1.227 119 A CA -0.142 51.992 52.037 0.162 0.000 0.885 119 A CB -0.087 18.837 19.000 -0.127 0.000 0.933 119 A HN 0.902 nan 8.150 nan 0.000 0.506 120 K N 0.377 120.796 120.400 0.032 0.000 2.057 120 K HA -0.170 4.151 4.320 0.001 0.000 0.207 120 K C 1.563 178.072 176.600 -0.151 0.000 1.049 120 K CA 1.689 57.948 56.287 -0.047 0.000 0.931 120 K CB -0.095 32.393 32.500 -0.021 0.000 0.714 120 K HN 0.613 nan 8.250 nan 0.000 0.440 121 E N 0.526 120.638 120.200 -0.147 0.000 2.097 121 E HA -0.232 4.119 4.350 0.001 0.000 0.196 121 E C 2.017 178.344 176.600 -0.455 0.000 1.000 121 E CA 1.302 57.542 56.400 -0.267 0.000 0.804 121 E CB -0.147 29.499 29.700 -0.090 0.000 0.740 121 E HN 0.345 nan 8.360 nan 0.000 0.454 122 A N 1.330 123.772 122.820 -0.631 0.000 1.902 122 A HA -0.237 4.084 4.320 0.001 0.000 0.217 122 A C 1.926 179.151 177.584 -0.598 0.000 1.181 122 A CA 1.470 53.115 52.037 -0.653 0.000 0.623 122 A CB -0.390 18.238 19.000 -0.620 0.000 0.818 122 A HN 0.175 nan 8.150 nan 0.000 0.443 123 E N -0.170 119.731 120.200 -0.499 0.000 2.110 123 E HA -0.206 4.145 4.350 0.001 0.000 0.193 123 E C 1.947 178.331 176.600 -0.359 0.000 0.988 123 E CA 1.351 57.476 56.400 -0.457 0.000 0.804 123 E CB -0.208 29.345 29.700 -0.245 0.000 0.745 123 E HN 0.735 nan 8.360 nan 0.000 0.458 124 E N 0.453 120.460 120.200 -0.320 0.000 2.150 124 E HA -0.140 4.211 4.350 0.001 0.000 0.193 124 E C 2.214 178.619 176.600 -0.325 0.000 0.985 124 E CA 0.890 57.123 56.400 -0.279 0.000 0.814 124 E CB 0.087 29.633 29.700 -0.257 0.000 0.752 124 E HN 0.075 nan 8.360 nan 0.000 0.466 125 V N 1.506 121.150 119.914 -0.450 0.000 2.295 125 V HA -0.256 3.864 4.120 0.001 0.000 0.246 125 V C 2.250 178.135 176.094 -0.349 0.000 1.049 125 V CA 1.533 63.546 62.300 -0.478 0.000 1.024 125 V CB -0.390 30.942 31.823 -0.818 0.000 0.648 125 V HN 0.255 nan 8.190 nan 0.000 0.447 126 I N 0.727 121.073 120.570 -0.374 0.000 2.264 126 I HA -0.264 3.907 4.170 0.001 0.000 0.248 126 I C 2.624 178.650 176.117 -0.152 0.000 1.111 126 I CA 1.531 62.627 61.300 -0.339 0.000 1.382 126 I CB -0.591 37.112 38.000 -0.494 0.000 1.060 126 I HN 0.291 nan 8.210 nan 0.000 0.418 127 A N 0.542 123.286 122.820 -0.128 0.000 2.019 127 A HA -0.216 4.104 4.320 0.001 0.000 0.219 127 A C 2.356 179.948 177.584 0.013 0.000 1.164 127 A CA 2.225 54.252 52.037 -0.017 0.000 0.644 127 A CB -1.033 17.923 19.000 -0.073 0.000 0.805 127 A HN 0.549 nan 8.150 nan 0.000 0.449 128 T N -2.816 111.709 114.554 -0.049 0.000 3.100 128 T HA 0.234 4.584 4.350 0.001 0.000 0.253 128 T C 0.576 175.306 174.700 0.051 0.000 1.118 128 T CA 0.089 62.177 62.100 -0.019 0.000 1.058 128 T CB -0.547 68.273 68.868 -0.079 0.000 0.953 128 T HN 0.185 nan 8.240 nan 0.000 0.515 129 L N 2.482 123.741 121.223 0.059 0.000 2.499 129 L HA 0.321 4.662 4.340 0.001 0.000 0.273 129 L C -0.372 176.692 176.870 0.323 0.000 1.195 129 L CA 0.454 55.315 54.840 0.034 0.000 0.882 129 L CB 0.003 41.816 42.059 -0.409 0.000 1.133 129 L HN 0.258 nan 8.230 nan 0.000 0.483 130 E N 4.055 124.418 120.200 0.272 0.000 2.272 130 E HA 0.651 5.001 4.350 0.001 0.000 0.269 130 E C -1.189 175.660 176.600 0.415 0.000 0.877 130 E CA -0.986 55.631 56.400 0.361 0.000 0.755 130 E CB 1.715 31.547 29.700 0.221 0.000 1.192 130 E HN 0.752 nan 8.360 nan 0.000 0.422 131 A N 3.512 126.644 122.820 0.519 0.000 2.260 131 A HA 0.403 4.724 4.320 0.001 0.000 0.308 131 A C -0.024 177.749 177.584 0.315 0.000 1.254 131 A CA -0.548 51.801 52.037 0.521 0.000 0.874 131 A CB 0.393 19.779 19.000 0.643 0.000 1.153 131 A HN 0.541 nan 8.150 nan 0.000 0.527 132 R N 1.041 121.665 120.500 0.208 0.000 2.641 132 R HA 0.322 4.663 4.340 0.001 0.000 0.269 132 R C -0.317 176.090 176.300 0.178 0.000 1.074 132 R CA -0.235 55.919 56.100 0.090 0.000 1.133 132 R CB 0.702 30.831 30.300 -0.286 0.000 1.029 132 R HN 0.542 nan 8.270 nan 0.000 0.488 133 K N 1.293 121.862 120.400 0.282 0.000 2.185 133 K HA 0.245 4.566 4.320 0.001 0.000 0.269 133 K C 0.053 176.781 176.600 0.212 0.000 0.987 133 K CA -0.469 55.941 56.287 0.205 0.000 0.865 133 K CB 1.432 34.037 32.500 0.175 0.000 1.090 133 K HN 0.749 nan 8.250 nan 0.000 0.450 134 E N 0.146 120.422 120.200 0.126 0.000 2.465 134 E HA 0.372 4.723 4.350 0.001 0.000 0.260 134 E C 1.321 177.983 176.600 0.103 0.000 0.980 134 E CA 0.301 56.767 56.400 0.111 0.000 0.927 134 E CB -0.519 29.218 29.700 0.061 0.000 0.934 134 E HN 1.414 nan 8.360 nan 0.000 0.459 135 G N 1.567 110.430 108.800 0.104 0.000 2.176 135 G HA2 -0.198 3.763 3.960 0.001 0.000 0.253 135 G HA3 -0.198 3.763 3.960 0.001 0.000 0.253 135 G C 0.242 175.169 174.900 0.044 0.000 0.979 135 G CA 0.274 45.414 45.100 0.066 0.000 0.641 135 G HN 0.646 nan 8.290 nan 0.000 0.530 136 E N 1.128 121.373 120.200 0.076 0.000 2.197 136 E HA 0.563 4.914 4.350 0.001 0.000 0.281 136 E C 0.522 177.001 176.600 -0.200 0.000 0.995 136 E CA 0.260 56.605 56.400 -0.093 0.000 0.808 136 E CB 1.252 30.872 29.700 -0.132 0.000 1.093 136 E HN 0.615 nan 8.360 nan 0.000 0.394 137 K N 3.059 123.284 120.400 -0.291 0.000 2.297 137 K HA 0.269 4.590 4.320 0.001 0.000 0.286 137 K C -0.871 175.463 176.600 -0.443 0.000 1.053 137 K CA -0.130 56.036 56.287 -0.202 0.000 0.940 137 K CB 0.092 32.526 32.500 -0.111 0.000 1.019 137 K HN 0.389 nan 8.250 nan 0.000 0.475 138 Y N 2.541 122.852 120.300 0.017 0.000 2.345 138 Y HA 0.324 4.875 4.550 0.001 0.000 0.331 138 Y C -1.767 174.136 175.900 0.006 0.000 0.959 138 Y CA -2.462 55.646 58.100 0.012 0.000 1.204 138 Y CB 1.251 39.721 38.460 0.016 0.000 1.135 138 Y HN 0.596 nan 8.280 nan 0.000 0.477 139 P HA 0.101 nan 4.420 nan 0.000 0.266 139 P C -0.351 176.989 177.300 0.067 0.000 1.193 139 P CA -0.223 62.912 63.100 0.058 0.000 0.770 139 P CB 0.640 32.358 31.700 0.031 0.000 0.836 140 A N 2.407 125.254 122.820 0.045 0.000 2.531 140 A HA 0.331 4.652 4.320 0.001 0.000 0.236 140 A C 0.500 178.098 177.584 0.023 0.000 1.062 140 A CA 0.163 52.219 52.037 0.033 0.000 0.760 140 A CB -0.266 18.750 19.000 0.026 0.000 0.995 140 A HN 0.685 nan 8.150 nan 0.000 0.501 141 E N 1.362 121.569 120.200 0.012 0.000 2.412 141 E HA 0.609 4.959 4.350 0.001 0.000 0.279 141 E C -1.767 174.829 176.600 -0.006 0.000 0.984 141 E CA -0.918 55.483 56.400 0.002 0.000 0.788 141 E CB 1.034 30.735 29.700 0.001 0.000 1.277 141 E HN 0.457 nan 8.360 nan 0.000 0.455 142 L N 2.714 123.934 121.223 -0.006 0.000 2.289 142 L HA 0.590 4.931 4.340 0.001 0.000 0.285 142 L C 0.116 176.979 176.870 -0.013 0.000 1.049 142 L CA -0.855 53.983 54.840 -0.003 0.000 0.804 142 L CB 0.860 42.922 42.059 0.005 0.000 1.195 142 L HN 0.552 nan 8.230 nan 0.000 0.428 143 I N 0.239 120.801 120.570 -0.014 0.000 3.002 143 I HA 0.655 4.826 4.170 0.001 0.000 0.310 143 I C -2.607 173.518 176.117 0.014 0.000 1.087 143 I CA -3.000 58.290 61.300 -0.017 0.000 1.017 143 I CB 1.949 39.922 38.000 -0.045 0.000 1.226 143 I HN 0.256 nan 8.210 nan 0.000 0.443 144 P HA -0.072 nan 4.420 nan 0.000 0.263 144 P C -0.182 177.167 177.300 0.082 0.000 1.175 144 P CA 0.053 63.188 63.100 0.058 0.000 0.761 144 P CB 0.423 32.159 31.700 0.060 0.000 0.794 145 V N 5.432 125.397 119.914 0.085 0.000 2.599 145 V HA -0.022 4.098 4.120 0.001 0.000 0.300 145 V C 0.786 176.909 176.094 0.048 0.000 1.034 145 V CA 0.271 62.607 62.300 0.060 0.000 1.115 145 V CB -0.236 31.625 31.823 0.065 0.000 0.934 145 V HN 0.431 nan 8.190 nan 0.000 0.485 146 R N 4.534 125.048 120.500 0.024 0.000 2.615 146 R HA 0.197 4.538 4.340 0.001 0.000 0.270 146 R C 0.910 177.170 176.300 -0.067 0.000 1.081 146 R CA -0.679 55.455 56.100 0.057 0.000 1.154 146 R CB 0.383 30.705 30.300 0.037 0.000 1.063 146 R HN 0.712 nan 8.270 nan 0.000 0.519 147 L N 1.930 123.094 121.223 -0.100 0.000 2.083 147 L HA -0.210 4.131 4.340 0.001 0.000 0.209 147 L C 2.139 178.729 176.870 -0.466 0.000 1.083 147 L CA 2.160 56.782 54.840 -0.364 0.000 0.752 147 L CB -0.692 41.138 42.059 -0.381 0.000 0.899 147 L HN 0.850 nan 8.230 nan 0.000 0.433 148 S N -1.074 114.529 115.700 -0.162 0.000 2.374 148 S HA -0.235 4.236 4.470 0.001 0.000 0.227 148 S C 1.798 176.363 174.600 -0.059 0.000 1.037 148 S CA 1.461 59.643 58.200 -0.030 0.000 1.024 148 S CB -0.652 62.580 63.200 0.054 0.000 0.861 148 S HN 0.554 nan 8.310 nan 0.000 0.456 149 E N 1.179 121.313 120.200 -0.110 0.000 2.216 149 E HA 0.253 4.604 4.350 0.001 0.000 0.192 149 E C 1.889 178.359 176.600 -0.217 0.000 0.988 149 E CA 0.514 56.837 56.400 -0.129 0.000 0.834 149 E CB -0.444 29.193 29.700 -0.105 0.000 0.772 149 E HN 0.605 nan 8.360 nan 0.000 0.479 150 I N 0.115 120.527 120.570 -0.264 0.000 2.208 150 I HA -0.307 3.864 4.170 0.001 0.000 0.245 150 I C 1.588 177.595 176.117 -0.183 0.000 1.097 150 I CA 1.112 62.230 61.300 -0.302 0.000 1.363 150 I CB -0.227 37.574 38.000 -0.331 0.000 1.051 150 I HN 0.159 nan 8.210 nan 0.000 0.413 151 Y N 1.045 121.274 120.300 -0.118 0.000 2.181 151 Y HA -0.258 4.293 4.550 0.001 0.000 0.288 151 Y C 2.697 178.536 175.900 -0.102 0.000 1.146 151 Y CA 1.048 59.093 58.100 -0.092 0.000 1.164 151 Y CB -1.057 37.364 38.460 -0.063 0.000 0.982 151 Y HN 0.260 nan 8.280 nan 0.000 0.515 152 Q N -0.337 119.485 119.800 0.037 0.000 2.124 152 Q HA -0.145 4.195 4.340 0.001 0.000 0.202 152 Q C 2.300 178.247 176.000 -0.088 0.000 0.977 152 Q CA 1.656 57.439 55.803 -0.033 0.000 0.850 152 Q CB -0.308 28.395 28.738 -0.057 0.000 0.901 152 Q HN 0.486 nan 8.270 nan 0.000 0.429 153 I N 0.898 121.343 120.570 -0.208 0.000 2.179 153 I HA -0.290 3.881 4.170 0.001 0.000 0.242 153 I C 2.056 178.109 176.117 -0.107 0.000 1.088 153 I CA 0.929 62.037 61.300 -0.321 0.000 1.357 153 I CB -0.298 37.260 38.000 -0.737 0.000 1.051 153 I HN 0.266 nan 8.210 nan 0.000 0.409 154 N N 0.488 119.145 118.700 -0.073 0.000 2.142 154 N HA -0.171 4.570 4.740 0.001 0.000 0.186 154 N C 1.759 177.326 175.510 0.095 0.000 1.023 154 N CA 1.286 54.350 53.050 0.024 0.000 0.852 154 N CB -0.078 38.424 38.487 0.026 0.000 0.998 154 N HN 0.456 nan 8.380 nan 0.000 0.424 155 E N 0.199 120.435 120.200 0.061 0.000 2.077 155 E HA -0.102 4.248 4.350 0.001 0.000 0.193 155 E C 2.061 178.719 176.600 0.096 0.000 0.989 155 E CA 1.014 57.452 56.400 0.063 0.000 0.800 155 E CB -0.223 29.487 29.700 0.017 0.000 0.746 155 E HN 0.352 nan 8.360 nan 0.000 0.452 156 G N 0.372 109.218 108.800 0.076 0.000 2.421 156 G HA2 -0.312 3.649 3.960 0.001 0.000 0.216 156 G HA3 -0.312 3.649 3.960 0.001 0.000 0.216 156 G C 1.383 176.389 174.900 0.176 0.000 1.171 156 G CA 0.870 46.030 45.100 0.101 0.000 0.775 156 G HN 0.261 nan 8.290 nan 0.000 0.543 157 Y N 1.449 121.781 120.300 0.054 0.000 2.097 157 Y HA -0.173 4.378 4.550 0.001 0.000 0.282 157 Y C 2.891 178.775 175.900 -0.028 0.000 1.152 157 Y CA 2.435 60.554 58.100 0.031 0.000 1.136 157 Y CB -0.144 38.349 38.460 0.056 0.000 0.975 157 Y HN 0.353 nan 8.280 nan 0.000 0.498 158 E N -1.157 119.149 120.200 0.176 0.000 2.118 158 E HA -0.291 4.060 4.350 0.001 0.000 0.195 158 E C 1.819 178.397 176.600 -0.038 0.000 0.992 158 E CA 1.420 57.856 56.400 0.060 0.000 0.804 158 E CB -0.582 29.177 29.700 0.100 0.000 0.741 158 E HN 0.711 nan 8.360 nan 0.000 0.458 159 W N 0.703 121.925 121.300 -0.131 0.000 2.358 159 W HA -0.195 4.466 4.660 0.001 0.000 0.303 159 W C 1.910 178.291 176.519 -0.231 0.000 1.208 159 W CA 1.153 58.405 57.345 -0.155 0.000 1.274 159 W CB -0.191 29.191 29.460 -0.131 0.000 1.138 159 W HN -0.178 nan 8.180 nan 0.000 0.515 160 V N 0.094 119.889 119.914 -0.198 0.000 2.358 160 V HA -0.310 3.811 4.120 0.001 0.000 0.246 160 V C 2.122 177.765 176.094 -0.752 0.000 1.047 160 V CA 1.794 63.783 62.300 -0.518 0.000 1.035 160 V CB -1.209 30.363 31.823 -0.418 0.000 0.658 160 V HN 0.109 nan 8.190 nan 0.000 0.452 161 V N -0.111 119.339 119.914 -0.775 0.000 2.287 161 V HA -0.268 3.852 4.120 0.001 0.000 0.248 161 V C 2.589 178.436 176.094 -0.412 0.000 1.053 161 V CA 2.457 64.362 62.300 -0.659 0.000 1.027 161 V CB -0.732 30.833 31.823 -0.430 0.000 0.646 161 V HN 0.559 nan 8.190 nan 0.000 0.447 162 S N -0.424 115.045 115.700 -0.385 0.000 2.370 162 S HA -0.213 4.257 4.470 0.001 0.000 0.226 162 S C 2.069 176.418 174.600 -0.419 0.000 1.033 162 S CA 2.042 60.040 58.200 -0.337 0.000 1.011 162 S CB -0.426 62.584 63.200 -0.316 0.000 0.852 162 S HN 0.701 nan 8.310 nan 0.000 0.457 163 T N 1.850 116.014 114.554 -0.650 0.000 2.777 163 T HA -0.018 4.332 4.350 0.001 0.000 0.266 163 T C 1.942 176.400 174.700 -0.403 0.000 1.040 163 T CA 1.005 62.710 62.100 -0.657 0.000 1.141 163 T CB -0.367 67.833 68.868 -1.113 0.000 0.868 163 T HN 0.167 nan 8.240 nan 0.000 0.444 164 V N 1.552 121.246 119.914 -0.365 0.000 2.343 164 V HA -0.176 3.945 4.120 0.001 0.000 0.247 164 V C 2.536 178.548 176.094 -0.137 0.000 1.051 164 V CA 1.665 63.846 62.300 -0.198 0.000 1.036 164 V CB -0.497 31.249 31.823 -0.129 0.000 0.654 164 V HN 0.311 nan 8.190 nan 0.000 0.451 165 K N 0.359 120.667 120.400 -0.153 0.000 2.002 165 K HA -0.210 4.111 4.320 0.001 0.000 0.209 165 K C 2.191 178.727 176.600 -0.106 0.000 1.048 165 K CA 1.785 58.010 56.287 -0.104 0.000 0.930 165 K CB -0.428 32.012 32.500 -0.100 0.000 0.714 165 K HN 0.539 nan 8.250 nan 0.000 0.438 166 Q N -0.321 119.392 119.800 -0.145 0.000 2.084 166 Q HA -0.119 4.222 4.340 0.001 0.000 0.202 166 Q C 1.843 177.781 176.000 -0.103 0.000 0.978 166 Q CA 1.515 57.244 55.803 -0.124 0.000 0.844 166 Q CB 0.023 28.667 28.738 -0.157 0.000 0.898 166 Q HN 0.270 nan 8.270 nan 0.000 0.426 167 E N -0.032 120.096 120.200 -0.121 0.000 2.140 167 E HA 0.005 4.356 4.350 0.001 0.000 0.191 167 E C 1.695 178.258 176.600 -0.062 0.000 0.973 167 E CA 0.794 57.140 56.400 -0.090 0.000 0.829 167 E CB 0.347 29.985 29.700 -0.103 0.000 0.781 167 E HN 0.352 nan 8.360 nan 0.000 0.466 168 L N -0.443 120.744 121.223 -0.061 0.000 2.817 168 L HA 0.133 4.474 4.340 0.001 0.000 0.248 168 L C 0.215 177.067 176.870 -0.030 0.000 1.133 168 L CA -0.196 54.621 54.840 -0.037 0.000 0.935 168 L CB 0.306 42.348 42.059 -0.028 0.000 1.266 168 L HN -0.245 nan 8.230 nan 0.000 0.535 169 K N 0.778 121.155 120.400 -0.038 0.000 3.077 169 K HA -0.173 4.147 4.320 0.001 0.000 0.264 169 K C -0.120 176.469 176.600 -0.018 0.000 1.008 169 K CA 1.038 57.307 56.287 -0.029 0.000 0.740 169 K CB -2.502 29.983 32.500 -0.024 0.000 1.273 169 K HN 0.535 nan 8.250 nan 0.000 0.477 170 K N 0.096 120.488 120.400 -0.014 0.000 2.267 170 K HA 0.443 4.763 4.320 0.001 0.000 0.246 170 K C -0.187 176.428 176.600 0.026 0.000 0.954 170 K CA -1.126 55.165 56.287 0.007 0.000 0.824 170 K CB 1.484 33.993 32.500 0.015 0.000 1.167 170 K HN 0.066 nan 8.250 nan 0.000 0.431 171 D N 0.430 120.853 120.400 0.039 0.000 2.451 171 D HA 0.323 4.964 4.640 0.001 0.000 0.259 171 D C -0.993 175.395 176.300 0.145 0.000 1.201 171 D CA 0.105 54.149 54.000 0.073 0.000 1.028 171 D CB 0.727 41.555 40.800 0.047 0.000 1.095 171 D HN 0.224 nan 8.370 nan 0.000 0.539 172 F N 0.255 120.189 119.950 -0.028 0.000 2.689 172 F HA 0.111 4.639 4.527 0.001 0.000 0.332 172 F C 0.606 176.425 175.800 0.032 0.000 1.209 172 F CA -0.314 57.668 58.000 -0.030 0.000 1.028 172 F CB 1.300 40.240 39.000 -0.099 0.000 1.291 172 F HN 0.121 nan 8.300 nan 0.000 0.500 173 Q N 3.339 123.053 119.800 -0.144 0.000 2.408 173 Q HA 0.255 4.595 4.340 0.001 0.000 0.205 173 Q C 1.262 177.299 176.000 0.062 0.000 0.919 173 Q CA 0.513 56.314 55.803 -0.003 0.000 0.932 173 Q CB 0.789 29.492 28.738 -0.059 0.000 1.058 173 Q HN 1.049 nan 8.270 nan 0.000 0.517 174 G N 1.330 110.036 108.800 -0.157 0.000 2.204 174 G HA2 -0.219 3.742 3.960 0.001 0.000 0.244 174 G HA3 -0.219 3.742 3.960 0.001 0.000 0.244 174 G C 0.045 174.941 174.900 -0.006 0.000 1.062 174 G CA 0.263 45.438 45.100 0.126 0.000 0.798 174 G HN 0.314 nan 8.290 nan 0.000 0.496 175 V N -3.812 115.993 119.914 -0.182 0.000 3.103 175 V HA 0.775 4.896 4.120 0.001 0.000 0.318 175 V C 1.465 177.448 176.094 -0.186 0.000 1.114 175 V CA 0.227 62.454 62.300 -0.121 0.000 1.020 175 V CB 1.814 33.575 31.823 -0.103 0.000 1.085 175 V HN 0.239 nan 8.190 nan 0.000 0.446 176 E N 0.104 120.211 120.200 -0.156 0.000 2.130 176 E HA -0.258 4.092 4.350 0.001 0.000 0.196 176 E C 1.721 178.182 176.600 -0.232 0.000 0.998 176 E CA 2.211 58.457 56.400 -0.256 0.000 0.806 176 E CB 0.120 29.718 29.700 -0.170 0.000 0.738 176 E HN 0.925 nan 8.360 nan 0.000 0.459 177 E N 0.518 120.615 120.200 -0.172 0.000 2.265 177 E HA -0.160 4.190 4.350 0.001 0.000 0.196 177 E C 1.259 177.753 176.600 -0.177 0.000 0.996 177 E CA 1.143 57.456 56.400 -0.146 0.000 0.832 177 E CB 0.050 29.681 29.700 -0.115 0.000 0.756 177 E HN 0.291 nan 8.360 nan 0.000 0.491 178 D N -0.313 119.925 120.400 -0.269 0.000 2.347 178 D HA -0.013 4.627 4.640 0.001 0.000 0.213 178 D C 1.647 177.855 176.300 -0.154 0.000 0.985 178 D CA 0.246 54.045 54.000 -0.336 0.000 0.879 178 D CB 0.071 40.336 40.800 -0.891 0.000 0.919 178 D HN 0.220 nan 8.370 nan 0.000 0.526 179 L N 0.828 121.960 121.223 -0.152 0.000 2.079 179 L HA -0.183 4.158 4.340 0.001 0.000 0.210 179 L C 2.436 179.297 176.870 -0.014 0.000 1.081 179 L CA 1.233 56.025 54.840 -0.080 0.000 0.752 179 L CB -0.347 41.596 42.059 -0.194 0.000 0.896 179 L HN 0.031 nan 8.230 nan 0.000 0.433 180 E N 0.600 120.778 120.200 -0.036 0.000 2.153 180 E HA -0.237 4.113 4.350 0.001 0.000 0.194 180 E C 2.049 178.661 176.600 0.020 0.000 0.988 180 E CA 1.116 57.512 56.400 -0.006 0.000 0.811 180 E CB 0.169 29.856 29.700 -0.021 0.000 0.746 180 E HN 0.458 nan 8.360 nan 0.000 0.466 181 K N 0.161 120.580 120.400 0.031 0.000 2.062 181 K HA -0.064 4.257 4.320 0.001 0.000 0.205 181 K C 2.183 178.830 176.600 0.079 0.000 1.051 181 K CA 1.276 57.599 56.287 0.061 0.000 0.941 181 K CB -0.073 32.490 32.500 0.105 0.000 0.719 181 K HN 0.195 nan 8.250 nan 0.000 0.440 182 I N 1.159 121.803 120.570 0.123 0.000 2.163 182 I HA -0.315 3.856 4.170 0.001 0.000 0.243 182 I C 2.668 178.839 176.117 0.090 0.000 1.085 182 I CA 1.228 62.592 61.300 0.107 0.000 1.347 182 I CB -0.280 37.810 38.000 0.150 0.000 1.044 182 I HN 0.159 nan 8.210 nan 0.000 0.408 183 Q N 1.075 120.926 119.800 0.085 0.000 2.084 183 Q HA -0.252 4.089 4.340 0.001 0.000 0.202 183 Q C 2.163 178.204 176.000 0.069 0.000 0.978 183 Q CA 1.797 57.652 55.803 0.087 0.000 0.844 183 Q CB -0.160 28.619 28.738 0.068 0.000 0.898 183 Q HN 0.486 nan 8.270 nan 0.000 0.426 184 Q N -1.112 118.716 119.800 0.046 0.000 2.084 184 Q HA -0.134 4.206 4.340 0.001 0.000 0.202 184 Q C 2.100 178.115 176.000 0.024 0.000 0.978 184 Q CA 1.683 57.504 55.803 0.031 0.000 0.844 184 Q CB -0.061 28.688 28.738 0.017 0.000 0.898 184 Q HN 0.256 nan 8.270 nan 0.000 0.426 185 V N 0.962 120.883 119.914 0.012 0.000 2.295 185 V HA -0.285 3.836 4.120 0.001 0.000 0.246 185 V C 2.122 178.227 176.094 0.017 0.000 1.049 185 V CA 1.716 64.005 62.300 -0.017 0.000 1.024 185 V CB -0.475 31.308 31.823 -0.067 0.000 0.648 185 V HN 0.360 nan 8.190 nan 0.000 0.447 186 I N 0.229 120.837 120.570 0.064 0.000 2.127 186 I HA -0.263 3.908 4.170 0.001 0.000 0.241 186 I C 2.205 178.403 176.117 0.134 0.000 1.075 186 I CA 1.821 63.204 61.300 0.138 0.000 1.334 186 I CB -0.531 37.614 38.000 0.242 0.000 1.040 186 I HN 0.317 nan 8.210 nan 0.000 0.405 187 D N 0.251 120.712 120.400 0.101 0.000 2.264 187 D HA -0.125 4.516 4.640 0.001 0.000 0.208 187 D C 2.283 178.621 176.300 0.062 0.000 0.966 187 D CA 1.447 55.496 54.000 0.083 0.000 0.864 187 D CB -0.186 40.652 40.800 0.063 0.000 0.933 187 D HN 0.354 nan 8.370 nan 0.000 0.499 188 S N -0.777 114.951 115.700 0.047 0.000 2.515 188 S HA 0.120 4.591 4.470 0.001 0.000 0.231 188 S C 1.809 176.432 174.600 0.040 0.000 0.987 188 S CA 0.870 59.089 58.200 0.031 0.000 0.936 188 S CB -0.038 63.167 63.200 0.009 0.000 0.766 188 S HN 0.311 nan 8.310 nan 0.000 0.528 189 G N 1.331 110.169 108.800 0.063 0.000 2.157 189 G HA2 -0.338 3.622 3.960 0.001 0.000 0.248 189 G HA3 -0.338 3.622 3.960 0.001 0.000 0.248 189 G C 0.730 175.666 174.900 0.061 0.000 0.979 189 G CA 0.573 45.718 45.100 0.076 0.000 0.650 189 G HN 0.598 nan 8.290 nan 0.000 0.529 190 K N 0.501 120.919 120.400 0.031 0.000 2.152 190 K HA 0.091 4.412 4.320 0.001 0.000 0.206 190 K C 1.137 177.748 176.600 0.018 0.000 1.048 190 K CA 1.245 57.538 56.287 0.010 0.000 0.933 190 K CB -0.161 32.320 32.500 -0.031 0.000 0.721 190 K HN 0.567 nan 8.250 nan 0.000 0.447 191 I N 1.552 122.118 120.570 -0.007 0.000 2.312 191 I HA 0.083 4.254 4.170 0.001 0.000 0.290 191 I C -0.124 176.054 176.117 0.102 0.000 1.008 191 I CA -0.815 60.422 61.300 -0.104 0.000 1.226 191 I CB 1.449 39.090 38.000 -0.597 0.000 1.371 191 I HN 0.022 nan 8.210 nan 0.000 0.468 192 S N 7.925 123.696 115.700 0.118 0.000 2.549 192 S HA 0.156 4.626 4.470 0.001 0.000 0.286 192 S C -1.458 173.426 174.600 0.473 0.000 1.314 192 S CA -0.853 57.482 58.200 0.226 0.000 1.062 192 S CB 0.782 64.071 63.200 0.147 0.000 0.865 192 S HN 0.409 nan 8.310 nan 0.000 0.498 193 P HA 0.107 nan 4.420 nan 0.000 0.230 193 P C 1.048 178.646 177.300 0.496 0.000 1.158 193 P CA 1.024 64.421 63.100 0.495 0.000 0.769 193 P CB -0.118 31.702 31.700 0.199 0.000 0.807 194 K N 0.087 120.723 120.400 0.394 0.000 2.400 194 K HA 0.063 4.384 4.320 0.001 0.000 0.194 194 K C 1.337 178.116 176.600 0.299 0.000 1.033 194 K CA 0.624 57.123 56.287 0.352 0.000 1.021 194 K CB -0.729 31.892 32.500 0.201 0.000 0.808 194 K HN 0.043 nan 8.250 nan 0.000 0.505 195 K N 1.635 122.201 120.400 0.277 0.000 2.187 195 K HA 0.133 4.454 4.320 0.001 0.000 0.242 195 K C 1.149 177.702 176.600 -0.078 0.000 1.179 195 K CA -0.104 56.203 56.287 0.033 0.000 1.097 195 K CB 0.253 32.720 32.500 -0.055 0.000 1.634 195 K HN 0.283 nan 8.250 nan 0.000 0.335 196 K N 2.021 122.209 120.400 -0.352 0.000 2.074 196 K HA -0.245 4.076 4.320 0.001 0.000 0.209 196 K C 1.055 177.322 176.600 -0.554 0.000 1.048 196 K CA 2.311 58.035 56.287 -0.940 0.000 0.926 196 K CB 0.017 31.767 32.500 -1.251 0.000 0.713 196 K HN 0.719 nan 8.250 nan 0.000 0.444 197 D N 0.297 120.439 120.400 -0.428 0.000 2.182 197 D HA -0.213 4.428 4.640 0.001 0.000 0.201 197 D C 1.308 177.318 176.300 -0.484 0.000 0.986 197 D CA 1.492 55.255 54.000 -0.394 0.000 0.847 197 D CB -0.360 40.233 40.800 -0.346 0.000 0.942 197 D HN 0.496 nan 8.370 nan 0.000 0.467 198 E N -0.477 119.359 120.200 -0.606 0.000 2.107 198 E HA -0.068 4.283 4.350 0.001 0.000 0.191 198 E C 1.952 178.212 176.600 -0.567 0.000 0.982 198 E CA 0.664 56.510 56.400 -0.923 0.000 0.809 198 E CB -0.298 28.806 29.700 -0.992 0.000 0.756 198 E HN 0.429 nan 8.360 nan 0.000 0.459 199 W N 1.068 122.270 121.300 -0.163 0.000 2.402 199 W HA -0.067 4.594 4.660 0.001 0.000 0.286 199 W C 1.964 178.492 176.519 0.015 0.000 1.221 199 W CA 0.288 57.650 57.345 0.029 0.000 1.257 199 W CB -0.167 29.432 29.460 0.232 0.000 1.120 199 W HN 0.039 nan 8.180 nan 0.000 0.551 200 L N -0.084 121.181 121.223 0.071 0.000 2.056 200 L HA -0.179 4.162 4.340 0.001 0.000 0.207 200 L C 2.693 179.590 176.870 0.045 0.000 1.078 200 L CA 1.206 56.071 54.840 0.041 0.000 0.749 200 L CB -1.324 40.687 42.059 -0.080 0.000 0.901 200 L HN -0.003 nan 8.230 nan 0.000 0.433 201 A N 0.456 123.238 122.820 -0.063 0.000 1.908 201 A HA -0.206 4.115 4.320 0.001 0.000 0.218 201 A C 2.209 179.873 177.584 0.134 0.000 1.181 201 A CA 1.511 53.547 52.037 -0.000 0.000 0.627 201 A CB -0.544 18.376 19.000 -0.132 0.000 0.818 201 A HN 0.273 nan 8.150 nan 0.000 0.445 202 I N -0.203 120.456 120.570 0.149 0.000 2.179 202 I HA -0.215 3.956 4.170 0.001 0.000 0.242 202 I C 2.708 178.971 176.117 0.243 0.000 1.088 202 I CA 1.751 63.181 61.300 0.216 0.000 1.357 202 I CB -1.850 36.309 38.000 0.265 0.000 1.051 202 I HN 0.385 nan 8.210 nan 0.000 0.409 203 G N 0.878 109.832 108.800 0.257 0.000 2.418 203 G HA2 -0.189 3.772 3.960 0.001 0.000 0.217 203 G HA3 -0.189 3.772 3.960 0.001 0.000 0.217 203 G C 1.847 176.913 174.900 0.277 0.000 1.158 203 G CA 0.372 45.626 45.100 0.257 0.000 0.771 203 G HN 0.316 nan 8.290 nan 0.000 0.545 204 I N 0.941 121.678 120.570 0.279 0.000 2.208 204 I HA -0.190 3.981 4.170 0.001 0.000 0.245 204 I C 2.947 179.323 176.117 0.432 0.000 1.097 204 I CA 1.551 63.075 61.300 0.372 0.000 1.363 204 I CB -0.251 37.886 38.000 0.229 0.000 1.051 204 I HN 0.119 nan 8.210 nan 0.000 0.413 205 T N 0.055 114.812 114.554 0.338 0.000 2.857 205 T HA -0.092 4.259 4.350 0.001 0.000 0.266 205 T C 2.009 176.939 174.700 0.383 0.000 1.048 205 T CA 0.995 63.317 62.100 0.369 0.000 1.139 205 T CB -0.228 68.738 68.868 0.164 0.000 0.874 205 T HN 0.093 nan 8.240 nan 0.000 0.455 206 V N 1.238 121.341 119.914 0.315 0.000 2.282 206 V HA -0.253 3.868 4.120 0.001 0.000 0.249 206 V C 2.836 179.105 176.094 0.291 0.000 1.057 206 V CA 1.571 64.052 62.300 0.302 0.000 1.032 206 V CB -0.886 31.101 31.823 0.273 0.000 0.645 206 V HN 0.600 nan 8.190 nan 0.000 0.447 207 C N 0.100 119.550 119.300 0.250 0.000 2.425 207 C HA -0.075 4.386 4.460 0.001 0.000 0.277 207 C C 3.082 178.165 174.990 0.155 0.000 1.280 207 C CA 0.647 59.722 59.018 0.094 0.000 1.744 207 C CB -1.434 26.298 27.740 -0.013 0.000 1.989 207 C HN 0.649 nan 8.230 nan 0.000 0.491 208 A N 0.609 123.699 122.820 0.450 0.000 1.902 208 A HA -0.125 4.195 4.320 0.001 0.000 0.217 208 A C 1.999 179.771 177.584 0.314 0.000 1.181 208 A CA 1.620 53.938 52.037 0.469 0.000 0.623 208 A CB -0.584 18.760 19.000 0.574 0.000 0.818 208 A HN 0.603 nan 8.150 nan 0.000 0.443 209 I N -0.354 120.417 120.570 0.336 0.000 2.226 209 I HA -0.279 3.892 4.170 0.001 0.000 0.245 209 I C 2.379 178.643 176.117 0.245 0.000 1.100 209 I CA 1.150 62.608 61.300 0.264 0.000 1.374 209 I CB -0.417 37.710 38.000 0.212 0.000 1.057 209 I HN 0.295 nan 8.210 nan 0.000 0.413 210 L N 0.451 121.815 121.223 0.235 0.000 2.043 210 L HA -0.255 4.085 4.340 0.001 0.000 0.212 210 L C 2.864 179.703 176.870 -0.052 0.000 1.075 210 L CA 2.209 57.069 54.840 0.033 0.000 0.752 210 L CB -1.161 40.791 42.059 -0.179 0.000 0.891 210 L HN 0.462 nan 8.230 nan 0.000 0.432 211 T N -3.630 110.889 114.554 -0.058 0.000 2.881 211 T HA -0.128 4.223 4.350 0.001 0.000 0.270 211 T C 1.676 176.387 174.700 0.018 0.000 1.068 211 T CA 1.332 63.395 62.100 -0.062 0.000 1.131 211 T CB -0.333 68.497 68.868 -0.063 0.000 0.871 211 T HN 0.236 nan 8.240 nan 0.000 0.479 212 N N 1.114 119.853 118.700 0.066 0.000 2.354 212 N HA 0.027 4.767 4.740 0.001 0.000 0.179 212 N C 1.802 177.346 175.510 0.057 0.000 1.021 212 N CA 0.880 53.972 53.050 0.071 0.000 0.887 212 N CB -0.004 38.540 38.487 0.094 0.000 0.974 212 N HN 0.565 nan 8.380 nan 0.000 0.437 213 E N -0.256 119.983 120.200 0.065 0.000 2.434 213 E HA 0.174 4.525 4.350 0.001 0.000 0.207 213 E C -0.249 176.372 176.600 0.036 0.000 0.929 213 E CA 0.166 56.608 56.400 0.070 0.000 1.001 213 E CB 1.371 31.159 29.700 0.148 0.000 1.016 213 E HN -0.050 nan 8.360 nan 0.000 0.502 214 V N 3.159 123.066 119.914 -0.011 0.000 2.407 214 V HA 0.170 4.291 4.120 0.001 0.000 0.291 214 V C 0.024 176.115 176.094 -0.006 0.000 1.018 214 V CA -0.854 61.419 62.300 -0.044 0.000 0.842 214 V CB 2.137 33.844 31.823 -0.193 0.000 0.996 214 V HN -0.052 nan 8.190 nan 0.000 0.426 215 E N 2.867 123.094 120.200 0.044 0.000 2.392 215 E HA 0.531 4.882 4.350 0.001 0.000 0.264 215 E C 0.708 177.385 176.600 0.128 0.000 1.024 215 E CA 1.068 57.506 56.400 0.063 0.000 0.903 215 E CB 1.280 31.012 29.700 0.053 0.000 0.963 215 E HN 1.125 nan 8.360 nan 0.000 0.432 219 W N 4.236 125.548 121.300 0.020 0.000 2.181 219 W HA 0.269 4.930 4.660 0.001 0.000 0.335 219 W C 0.572 177.096 176.519 0.008 0.000 1.310 219 W CA 0.089 57.443 57.345 0.015 0.000 1.226 219 W CB 0.661 30.126 29.460 0.009 0.000 1.155 219 W HN 0.164 nan 8.180 nan 0.000 0.565 220 K N 1.434 122.022 120.400 0.313 0.000 2.480 220 K HA 0.459 4.780 4.320 0.001 0.000 0.258 220 K C -0.904 175.791 176.600 0.158 0.000 0.990 220 K CA -1.021 55.370 56.287 0.173 0.000 0.857 220 K CB 1.696 34.255 32.500 0.098 0.000 1.384 220 K HN 0.161 nan 8.250 nan 0.000 0.446 221 T N 1.731 116.330 114.554 0.075 0.000 2.799 221 T HA 0.327 4.677 4.350 0.001 0.000 0.286 221 T C -0.439 174.272 174.700 0.017 0.000 0.973 221 T CA -0.523 61.597 62.100 0.033 0.000 1.035 221 T CB 0.510 69.361 68.868 -0.028 0.000 0.932 221 T HN 0.275 nan 8.240 nan 0.000 0.469 222 L N 5.476 126.714 121.223 0.025 0.000 2.275 222 L HA 0.520 4.861 4.340 0.001 0.000 0.288 222 L C -0.956 175.906 176.870 -0.014 0.000 1.046 222 L CA -0.365 54.482 54.840 0.012 0.000 0.805 222 L CB 0.362 42.442 42.059 0.034 0.000 1.193 222 L HN 0.486 nan 8.230 nan 0.000 0.426 223 I N 4.831 125.384 120.570 -0.028 0.000 2.359 223 I HA 0.323 4.493 4.170 0.001 0.000 0.284 223 I C -0.701 175.411 176.117 -0.009 0.000 1.018 223 I CA -0.260 61.015 61.300 -0.042 0.000 1.173 223 I CB 0.989 38.940 38.000 -0.083 0.000 1.326 223 I HN 0.569 nan 8.210 nan 0.000 0.462 224 D N 5.518 125.921 120.400 0.004 0.000 2.389 224 D HA 0.513 5.154 4.640 0.001 0.000 0.256 224 D C 0.724 177.041 176.300 0.029 0.000 1.239 224 D CA 0.421 54.435 54.000 0.023 0.000 0.925 224 D CB 1.347 42.163 40.800 0.026 0.000 1.145 224 D HN 0.816 nan 8.370 nan 0.000 0.542 225 G N 4.571 113.397 108.800 0.043 0.000 2.591 225 G HA2 -0.373 3.588 3.960 0.001 0.000 0.298 225 G HA3 -0.373 3.588 3.960 0.001 0.000 0.298 225 G C 0.917 175.839 174.900 0.036 0.000 1.195 225 G CA 0.199 45.331 45.100 0.053 0.000 0.989 225 G HN 0.521 nan 8.290 nan 0.000 0.551 226 N N 1.328 120.048 118.700 0.034 0.000 2.398 226 N HA 0.045 4.786 4.740 0.001 0.000 0.188 226 N C 1.156 176.670 175.510 0.006 0.000 1.122 226 N CA 0.572 53.635 53.050 0.022 0.000 0.866 226 N CB 0.147 38.654 38.487 0.033 0.000 0.970 226 N HN 0.591 nan 8.380 nan 0.000 0.462 227 R N 1.456 121.962 120.500 0.010 0.000 2.265 227 R HA 0.159 4.499 4.340 0.001 0.000 0.314 227 R C -0.858 175.436 176.300 -0.010 0.000 1.053 227 R CA 0.003 56.107 56.100 0.006 0.000 0.931 227 R CB 0.442 30.756 30.300 0.024 0.000 1.024 227 R HN 0.009 nan 8.270 nan 0.000 0.457 228 E N 4.584 124.770 120.200 -0.023 0.000 2.373 228 E HA 0.249 4.599 4.350 0.001 0.000 0.251 228 E C -1.251 175.332 176.600 -0.028 0.000 0.923 228 E CA -0.724 55.651 56.400 -0.043 0.000 0.798 228 E CB 1.861 31.512 29.700 -0.081 0.000 1.303 228 E HN 0.458 nan 8.360 nan 0.000 0.412 229 V N -0.253 119.658 119.914 -0.005 0.000 3.114 229 V HA 0.704 4.825 4.120 0.001 0.000 0.308 229 V C -2.858 173.267 176.094 0.052 0.000 1.168 229 V CA -2.902 59.410 62.300 0.020 0.000 1.015 229 V CB 2.051 33.900 31.823 0.045 0.000 1.050 229 V HN 0.316 nan 8.190 nan 0.000 0.433 230 P HA 0.475 nan 4.420 nan 0.000 0.281 230 P C -0.585 176.928 177.300 0.355 0.000 1.252 230 P CA -0.019 63.183 63.100 0.171 0.000 0.778 230 P CB 1.505 33.191 31.700 -0.024 0.000 0.895 231 V N 1.435 121.589 119.914 0.400 0.000 3.130 231 V HA 0.579 4.699 4.120 0.001 0.000 0.310 231 V C -0.771 175.405 176.094 0.137 0.000 1.158 231 V CA -1.286 61.174 62.300 0.267 0.000 1.029 231 V CB 1.870 33.769 31.823 0.126 0.000 1.057 231 V HN 0.243 nan 8.190 nan 0.000 0.436 232 L N 1.576 122.716 121.223 -0.138 0.000 2.325 232 L HA 0.651 4.992 4.340 0.001 0.000 0.279 232 L C 0.101 176.912 176.870 -0.098 0.000 1.054 232 L CA -0.205 54.475 54.840 -0.266 0.000 0.804 232 L CB 1.542 43.338 42.059 -0.439 0.000 1.200 232 L HN 0.868 nan 8.230 nan 0.000 0.436 233 E N 2.106 122.269 120.200 -0.061 0.000 2.179 233 E HA 0.372 4.723 4.350 0.001 0.000 0.275 233 E C -1.916 174.710 176.600 0.044 0.000 0.945 233 E CA -0.608 55.785 56.400 -0.012 0.000 0.792 233 E CB 1.635 31.331 29.700 -0.007 0.000 1.125 233 E HN 0.442 nan 8.360 nan 0.000 0.397 234 Y N 3.228 123.456 120.300 -0.120 0.000 2.348 234 Y HA 0.107 4.658 4.550 0.001 0.000 0.321 234 Y C -0.952 174.877 175.900 -0.117 0.000 1.163 234 Y CA -0.524 57.503 58.100 -0.122 0.000 1.070 234 Y CB 1.112 39.484 38.460 -0.148 0.000 1.250 234 Y HN 0.736 nan 8.280 nan 0.000 0.425 235 Q N 4.618 124.069 119.800 -0.581 0.000 2.435 235 Q HA -0.237 4.104 4.340 0.001 0.000 0.312 235 Q C 1.053 176.889 176.000 -0.273 0.000 1.333 235 Q CA 1.416 56.906 55.803 -0.521 0.000 0.883 235 Q CB -1.434 26.822 28.738 -0.802 0.000 1.170 235 Q HN 1.562 nan 8.270 nan 0.000 0.443 236 G N -0.039 108.652 108.800 -0.180 0.000 2.168 236 G HA2 -0.376 3.584 3.960 0.001 0.000 0.257 236 G HA3 -0.376 3.584 3.960 0.001 0.000 0.257 236 G C 0.110 174.952 174.900 -0.097 0.000 0.997 236 G CA 0.888 45.919 45.100 -0.115 0.000 0.708 236 G HN 0.628 nan 8.290 nan 0.000 0.520 237 R N -1.665 118.772 120.500 -0.104 0.000 2.888 237 R HA 0.786 5.127 4.340 0.001 0.000 0.264 237 R C -0.974 175.296 176.300 -0.050 0.000 1.045 237 R CA -0.711 55.335 56.100 -0.089 0.000 0.962 237 R CB 0.889 31.088 30.300 -0.168 0.000 1.210 237 R HN 0.030 nan 8.270 nan 0.000 0.479 238 T N 1.450 115.981 114.554 -0.039 0.000 2.829 238 T HA 0.484 4.834 4.350 0.001 0.000 0.282 238 T C -0.129 174.556 174.700 -0.025 0.000 0.990 238 T CA -0.511 61.577 62.100 -0.020 0.000 1.028 238 T CB 0.733 69.601 68.868 0.001 0.000 0.951 238 T HN 0.337 nan 8.240 nan 0.000 0.460 239 I N 3.042 123.590 120.570 -0.037 0.000 2.382 239 I HA 0.283 4.453 4.170 0.001 0.000 0.286 239 I C -0.339 175.770 176.117 -0.012 0.000 1.002 239 I CA -0.696 60.578 61.300 -0.043 0.000 1.135 239 I CB 1.364 39.298 38.000 -0.109 0.000 1.288 239 I HN 0.465 nan 8.210 nan 0.000 0.448 240 D N 9.048 129.469 120.400 0.036 0.000 2.280 240 D HA 0.367 5.007 4.640 0.001 0.000 0.236 240 D C -2.336 174.033 176.300 0.115 0.000 1.082 240 D CA -1.863 52.187 54.000 0.083 0.000 0.834 240 D CB 1.754 42.604 40.800 0.083 0.000 1.100 240 D HN 0.080 nan 8.370 nan 0.000 0.486 244 I N 1.335 121.985 120.570 0.134 0.000 2.179 244 I HA -0.173 3.998 4.170 0.001 0.000 0.242 244 I C 2.009 178.213 176.117 0.146 0.000 1.088 244 I CA 2.283 63.668 61.300 0.141 0.000 1.357 244 I CB -0.607 37.499 38.000 0.177 0.000 1.051 244 I HN 0.276 nan 8.210 nan 0.000 0.409 245 A N -1.693 121.240 122.820 0.190 0.000 1.852 245 A HA -0.022 4.299 4.320 0.001 0.000 0.205 245 A C 2.070 179.704 177.584 0.083 0.000 1.757 245 A CA -0.105 52.035 52.037 0.172 0.000 1.088 245 A CB -1.034 18.200 19.000 0.389 0.000 1.079 245 A HN 0.445 nan 8.150 nan 0.000 0.524 246 W N 2.619 123.926 121.300 0.011 0.000 2.338 246 W HA -0.242 4.419 4.660 0.001 0.000 0.304 246 W C 2.203 178.650 176.519 -0.120 0.000 1.212 246 W CA 2.731 60.030 57.345 -0.077 0.000 1.264 246 W CB -0.086 29.406 29.460 0.054 0.000 1.142 246 W HN 0.490 nan 8.180 nan 0.000 0.512 247 S N 0.647 116.257 115.700 -0.150 0.000 2.399 247 S HA -0.224 4.247 4.470 0.001 0.000 0.231 247 S C 1.624 176.026 174.600 -0.329 0.000 1.022 247 S CA 1.540 59.575 58.200 -0.276 0.000 0.983 247 S CB -0.519 62.633 63.200 -0.081 0.000 0.803 247 S HN 0.324 nan 8.310 nan 0.000 0.480 248 K N 0.820 121.064 120.400 -0.260 0.000 2.007 248 K HA 0.109 4.430 4.320 0.001 0.000 0.206 248 K C 2.200 178.579 176.600 -0.368 0.000 1.047 248 K CA 1.210 57.347 56.287 -0.250 0.000 0.937 248 K CB -0.598 31.801 32.500 -0.167 0.000 0.718 248 K HN 0.214 nan 8.250 nan 0.000 0.438 249 V N 2.149 121.756 119.914 -0.513 0.000 2.332 249 V HA -0.301 3.819 4.120 0.001 0.000 0.248 249 V C 2.315 178.015 176.094 -0.658 0.000 1.055 249 V CA 1.804 63.719 62.300 -0.642 0.000 1.038 249 V CB -0.424 30.783 31.823 -1.027 0.000 0.651 249 V HN 0.325 nan 8.190 nan 0.000 0.450 250 K N 0.283 120.103 120.400 -0.967 0.000 2.103 250 K HA -0.161 4.160 4.320 0.001 0.000 0.207 250 K C 1.791 178.104 176.600 -0.478 0.000 1.048 250 K CA 1.606 57.333 56.287 -0.935 0.000 0.930 250 K CB -0.266 31.526 32.500 -1.180 0.000 0.716 250 K HN 0.490 nan 8.250 nan 0.000 0.444 251 A N -0.223 122.365 122.820 -0.386 0.000 2.278 251 A HA 0.244 4.565 4.320 0.001 0.000 0.212 251 A C 1.121 178.589 177.584 -0.193 0.000 1.213 251 A CA 0.604 52.496 52.037 -0.242 0.000 0.840 251 A CB -0.308 18.572 19.000 -0.200 0.000 0.866 251 A HN 0.506 nan 8.150 nan 0.000 0.489 252 G N -1.479 107.190 108.800 -0.218 0.000 2.153 252 G HA2 -0.230 3.731 3.960 0.001 0.000 0.252 252 G HA3 -0.230 3.731 3.960 0.001 0.000 0.252 252 G C 0.139 174.957 174.900 -0.137 0.000 0.994 252 G CA 0.579 45.585 45.100 -0.158 0.000 0.698 252 G HN 0.761 nan 8.290 nan 0.000 0.521 253 Q N -0.367 119.335 119.800 -0.164 0.000 2.205 253 Q HA 0.656 4.996 4.340 0.001 0.000 0.249 253 Q C -1.958 173.962 176.000 -0.133 0.000 0.948 253 Q CA -0.997 54.731 55.803 -0.125 0.000 0.895 253 Q CB 1.644 30.313 28.738 -0.114 0.000 1.249 253 Q HN 0.408 nan 8.270 nan 0.000 0.458 254 P HA 0.342 nan 4.420 nan 0.000 0.276 254 P C -0.935 176.330 177.300 -0.059 0.000 1.244 254 P CA -0.495 62.569 63.100 -0.059 0.000 0.801 254 P CB 0.536 32.227 31.700 -0.015 0.000 1.006 255 C N 2.196 121.480 119.300 -0.027 0.000 2.223 255 C HA 0.329 4.790 4.460 0.001 0.000 0.324 255 C C 0.490 175.530 174.990 0.083 0.000 1.196 255 C CA -0.363 58.673 59.018 0.030 0.000 1.628 255 C CB -1.444 26.353 27.740 0.095 0.000 2.229 255 C HN 0.478 nan 8.230 nan 0.000 0.486 256 N N 3.610 122.351 118.700 0.069 0.000 2.527 256 N HA 0.231 4.971 4.740 0.001 0.000 0.236 256 N C 0.939 176.509 175.510 0.099 0.000 0.999 256 N CA -0.434 52.662 53.050 0.077 0.000 0.935 256 N CB 0.422 38.943 38.487 0.056 0.000 1.132 256 N HN 0.471 nan 8.380 nan 0.000 0.511 257 I N 2.364 123.004 120.570 0.116 0.000 2.179 257 I HA -0.208 3.963 4.170 0.001 0.000 0.242 257 I C 2.194 178.390 176.117 0.132 0.000 1.088 257 I CA 0.943 62.324 61.300 0.135 0.000 1.357 257 I CB -1.407 36.671 38.000 0.130 0.000 1.051 257 I HN 0.541 nan 8.210 nan 0.000 0.409 258 A N 0.537 123.414 122.820 0.095 0.000 1.908 258 A HA -0.222 4.099 4.320 0.001 0.000 0.218 258 A C 2.248 179.920 177.584 0.146 0.000 1.181 258 A CA 1.706 53.803 52.037 0.100 0.000 0.627 258 A CB -0.604 18.431 19.000 0.059 0.000 0.818 258 A HN 0.505 nan 8.150 nan 0.000 0.445 259 E N -0.419 119.848 120.200 0.111 0.000 2.072 259 E HA -0.056 4.295 4.350 0.001 0.000 0.191 259 E C 2.372 179.038 176.600 0.109 0.000 0.985 259 E CA 0.812 57.271 56.400 0.098 0.000 0.801 259 E CB -0.288 29.453 29.700 0.069 0.000 0.750 259 E HN 0.613 nan 8.360 nan 0.000 0.452 260 A N 0.963 123.855 122.820 0.120 0.000 1.908 260 A HA -0.232 4.088 4.320 0.001 0.000 0.218 260 A C 2.046 179.708 177.584 0.129 0.000 1.181 260 A CA 1.473 53.580 52.037 0.115 0.000 0.627 260 A CB -0.818 18.258 19.000 0.127 0.000 0.818 260 A HN 0.407 nan 8.150 nan 0.000 0.445 261 Y N 0.114 120.440 120.300 0.043 0.000 2.114 261 Y HA -0.261 4.290 4.550 0.001 0.000 0.284 261 Y C 2.626 178.532 175.900 0.010 0.000 1.143 261 Y CA 2.480 60.595 58.100 0.024 0.000 1.135 261 Y CB -0.388 38.091 38.460 0.031 0.000 0.980 261 Y HN 0.463 nan 8.280 nan 0.000 0.499 262 Q N -0.533 119.337 119.800 0.116 0.000 2.079 262 Q HA -0.172 4.169 4.340 0.001 0.000 0.200 262 Q C 2.282 178.274 176.000 -0.012 0.000 0.974 262 Q CA 1.881 57.699 55.803 0.025 0.000 0.840 262 Q CB -0.174 28.628 28.738 0.107 0.000 0.898 262 Q HN 0.494 nan 8.270 nan 0.000 0.430 263 S N 0.499 116.217 115.700 0.030 0.000 2.382 263 S HA -0.143 4.328 4.470 0.001 0.000 0.228 263 S C 1.947 176.562 174.600 0.025 0.000 1.027 263 S CA 0.910 59.139 58.200 0.049 0.000 0.991 263 S CB -0.294 62.941 63.200 0.058 0.000 0.823 263 S HN 0.563 nan 8.310 nan 0.000 0.469 264 A N 1.391 124.180 122.820 -0.052 0.000 1.940 264 A HA -0.072 4.248 4.320 0.001 0.000 0.219 264 A C 2.039 179.521 177.584 -0.170 0.000 1.176 264 A CA 1.252 53.222 52.037 -0.113 0.000 0.631 264 A CB -0.632 18.254 19.000 -0.190 0.000 0.814 264 A HN 0.505 nan 8.150 nan 0.000 0.446 265 I N 0.222 120.656 120.570 -0.226 0.000 2.193 265 I HA -0.171 4.000 4.170 0.001 0.000 0.240 265 I C 1.865 177.997 176.117 0.025 0.000 1.084 265 I CA 1.710 62.887 61.300 -0.205 0.000 1.365 265 I CB -0.389 37.460 38.000 -0.251 0.000 1.064 265 I HN 0.514 nan 8.210 nan 0.000 0.410 266 D N -1.771 118.672 120.400 0.070 0.000 2.349 266 D HA -0.129 4.512 4.640 0.001 0.000 0.214 266 D C 0.973 177.428 176.300 0.259 0.000 1.063 266 D CA 0.043 54.151 54.000 0.181 0.000 0.847 266 D CB -0.261 40.647 40.800 0.180 0.000 0.933 266 D HN 0.303 nan 8.370 nan 0.000 0.513 267 H N -1.154 117.926 119.070 0.016 0.000 2.958 267 H HA -0.214 4.342 4.556 0.001 0.000 0.274 267 H C -1.028 174.145 175.328 -0.259 0.000 1.184 267 H CA 0.818 56.809 56.048 -0.095 0.000 1.143 267 H CB -2.088 27.605 29.762 -0.116 0.000 1.297 267 H HN 0.544 nan 8.280 nan 0.000 0.356 268 H N 0.000 119.095 119.070 0.042 0.000 2.539 268 H HA 0.000 4.557 4.556 0.001 0.000 0.296 268 H CA 0.000 56.039 56.048 -0.016 0.000 1.023 268 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 268 H HN 0.000 nan 8.280 nan 0.000 0.496