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 2xom_1_A DATA FIRST_RESID 21 DATA SEQUENCE SRNYLKNPGF ETGEFSPWRV SGDKKAVKVV KANPSSNAHQ GEYAVNFWLD DATA SEQUENCE ESFSFELSQE VELPAGVYRV GFWTHGEKGV KIALKVSDYG GNERSVEVET DATA SEQUENCE TGWLEWKNPE IRNIKVETGR IKITVSVEGR AGDWGFIDDF YLFRE 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.573 174.600 -0.046 0.000 1.055 21 S CA 0.000 58.056 58.200 -0.240 0.000 1.107 21 S CB 0.000 62.857 63.200 -0.572 0.000 0.593 22 R N 2.381 122.890 120.500 0.016 0.000 2.484 22 R HA 0.134 4.504 4.340 0.050 0.000 0.293 22 R C -0.391 176.018 176.300 0.182 0.000 1.023 22 R CA 0.006 56.094 56.100 -0.019 0.000 1.037 22 R CB 0.224 30.354 30.300 -0.284 0.000 0.951 22 R HN 0.494 nan 8.270 nan 0.000 0.418 23 N N 4.137 122.962 118.700 0.208 0.000 2.420 23 N HA 0.015 4.785 4.740 0.050 0.000 0.249 23 N C -0.452 175.098 175.510 0.066 0.000 1.033 23 N CA -0.021 53.194 53.050 0.276 0.000 0.944 23 N CB 0.527 39.173 38.487 0.264 0.000 1.113 23 N HN 0.565 nan 8.380 nan 0.000 0.502 24 Y N 2.229 122.627 120.300 0.163 0.000 2.544 24 Y HA 0.183 4.763 4.550 0.049 0.000 0.286 24 Y C 0.721 176.613 175.900 -0.013 0.000 1.141 24 Y CA 0.105 58.254 58.100 0.081 0.000 1.299 24 Y CB 0.410 38.924 38.460 0.091 0.000 1.030 24 Y HN 0.356 nan 8.280 nan 0.000 0.543 25 L N 1.653 122.933 121.223 0.096 0.000 2.331 25 L HA 0.153 4.523 4.340 0.050 0.000 0.278 25 L C 0.098 176.932 176.870 -0.060 0.000 1.106 25 L CA -0.515 54.297 54.840 -0.048 0.000 0.824 25 L CB 0.539 42.589 42.059 -0.015 0.000 1.142 25 L HN -0.088 nan 8.230 nan 0.000 0.443 26 K N 2.533 122.829 120.400 -0.174 0.000 2.237 26 K HA 0.044 4.394 4.320 0.050 0.000 0.270 26 K C 0.347 176.891 176.600 -0.093 0.000 1.015 26 K CA -0.350 55.859 56.287 -0.131 0.000 0.949 26 K CB 0.478 32.878 32.500 -0.168 0.000 0.976 26 K HN 0.532 nan 8.250 nan 0.000 0.472 27 N N 1.702 120.397 118.700 -0.009 0.000 2.699 27 N HA -0.150 4.620 4.740 0.050 0.000 0.256 27 N C -1.746 173.778 175.510 0.023 0.000 0.993 27 N CA 0.309 53.377 53.050 0.029 0.000 0.759 27 N CB -0.318 38.218 38.487 0.082 0.000 0.906 27 N HN 0.412 nan 8.380 nan 0.000 0.541 28 P HA 0.064 nan 4.420 nan 0.000 0.229 28 P C 0.990 178.311 177.300 0.035 0.000 1.160 28 P CA 1.407 64.605 63.100 0.164 0.000 0.777 28 P CB 0.031 31.872 31.700 0.234 0.000 0.814 29 G N -1.774 107.004 108.800 -0.037 0.000 3.519 29 G HA2 0.215 4.205 3.960 0.050 0.000 0.269 29 G HA3 0.215 4.205 3.960 0.050 0.000 0.269 29 G C -0.013 174.979 174.900 0.152 0.000 1.028 29 G CA -0.437 44.728 45.100 0.109 0.000 0.809 29 G HN -0.047 nan 8.290 nan 0.000 0.521 30 F N -0.093 119.975 119.950 0.196 0.000 3.034 30 F HA -0.192 4.362 4.527 0.045 0.000 0.286 30 F C 1.389 177.207 175.800 0.031 0.000 0.804 30 F CA 0.675 58.728 58.000 0.087 0.000 1.161 30 F CB -1.436 37.580 39.000 0.028 0.000 1.317 30 F HN 0.201 nan 8.300 nan 0.000 0.453 31 E N -0.088 120.179 120.200 0.112 0.000 2.511 31 E HA -0.058 4.322 4.350 0.050 0.000 0.196 31 E C 2.073 178.592 176.600 -0.135 0.000 1.066 31 E CA 1.221 57.677 56.400 0.094 0.000 0.871 31 E CB -0.257 29.534 29.700 0.151 0.000 0.863 31 E HN 0.680 nan 8.360 nan 0.000 0.520 32 T N -2.991 111.471 114.554 -0.155 0.000 3.085 32 T HA 0.106 4.486 4.350 0.050 0.000 0.263 32 T C 1.622 176.065 174.700 -0.428 0.000 1.127 32 T CA 0.777 62.755 62.100 -0.203 0.000 1.103 32 T CB 0.023 68.846 68.868 -0.074 0.000 0.921 32 T HN 0.206 nan 8.240 nan 0.000 0.510 33 G N 0.726 109.092 108.800 -0.723 0.000 2.162 33 G HA2 -0.222 3.768 3.960 0.050 0.000 0.260 33 G HA3 -0.222 3.768 3.960 0.050 0.000 0.260 33 G C -0.222 174.527 174.900 -0.252 0.000 0.976 33 G CA 0.358 45.019 45.100 -0.731 0.000 0.655 33 G HN 0.680 nan 8.290 nan 0.000 0.533 34 E N -1.879 118.236 120.200 -0.141 0.000 2.392 34 E HA 0.642 5.022 4.350 0.050 0.000 0.269 34 E C 0.303 176.936 176.600 0.055 0.000 0.924 34 E CA -1.165 55.211 56.400 -0.039 0.000 0.784 34 E CB 0.970 30.689 29.700 0.032 0.000 1.292 34 E HN -0.040 nan 8.360 nan 0.000 0.447 35 F N 0.468 120.533 119.950 0.191 0.000 2.206 35 F HA -0.060 4.476 4.527 0.015 0.000 0.298 35 F C 1.766 177.784 175.800 0.363 0.000 1.090 35 F CA 0.506 58.692 58.000 0.310 0.000 1.323 35 F CB 0.249 39.376 39.000 0.211 0.000 1.028 35 F HN 0.248 nan 8.300 nan 0.000 0.492 36 S N 1.941 117.869 115.700 0.380 0.000 2.558 36 S HA -0.023 4.477 4.470 0.050 0.000 0.293 36 S C -1.483 173.236 174.600 0.199 0.000 1.292 36 S CA -1.035 57.311 58.200 0.244 0.000 1.063 36 S CB 0.536 63.818 63.200 0.137 0.000 0.831 36 S HN -0.018 nan 8.310 nan 0.000 0.499 37 P HA 0.192 nan 4.420 nan 0.000 0.263 37 P C -0.644 176.648 177.300 -0.012 0.000 1.448 37 P CA -0.359 62.740 63.100 -0.002 0.000 0.983 37 P CB -0.174 31.462 31.700 -0.107 0.000 1.481 38 W N 1.709 123.066 121.300 0.095 0.000 2.170 38 W HA 0.188 4.874 4.660 0.043 0.000 0.342 38 W C 0.795 177.348 176.519 0.056 0.000 1.294 38 W CA 0.022 57.429 57.345 0.103 0.000 1.246 38 W CB 0.243 29.877 29.460 0.290 0.000 1.156 38 W HN -0.154 nan 8.180 nan 0.000 0.572 39 R N 1.300 121.942 120.500 0.236 0.000 2.589 39 R HA 0.625 4.995 4.340 0.050 0.000 0.293 39 R C -1.155 175.160 176.300 0.024 0.000 0.963 39 R CA -1.079 55.064 56.100 0.071 0.000 0.905 39 R CB 1.020 31.343 30.300 0.038 0.000 1.144 39 R HN 0.230 nan 8.270 nan 0.000 0.459 40 V N 1.856 121.694 119.914 -0.127 0.000 2.495 40 V HA 0.580 4.730 4.120 0.050 0.000 0.298 40 V C -0.348 175.704 176.094 -0.070 0.000 1.031 40 V CA -0.555 61.656 62.300 -0.148 0.000 0.871 40 V CB 1.884 33.458 31.823 -0.415 0.000 0.988 40 V HN 0.806 nan 8.190 nan 0.000 0.432 41 S N 2.261 117.970 115.700 0.015 0.000 2.638 41 S HA 0.943 5.442 4.470 0.050 0.000 0.302 41 S C 0.507 175.149 174.600 0.069 0.000 1.096 41 S CA 0.123 58.338 58.200 0.024 0.000 0.953 41 S CB 1.801 65.019 63.200 0.029 0.000 1.107 41 S HN 1.636 nan 8.310 nan 0.000 0.503 42 G N 1.739 110.567 108.800 0.047 0.000 2.509 42 G HA2 -0.194 3.796 3.960 0.050 0.000 0.256 42 G HA3 -0.194 3.796 3.960 0.050 0.000 0.256 42 G C -1.191 173.749 174.900 0.067 0.000 1.152 42 G CA -0.169 44.972 45.100 0.069 0.000 0.951 42 G HN 0.674 nan 8.290 nan 0.000 0.559 43 D N 2.033 122.507 120.400 0.124 0.000 2.551 43 D HA 0.313 4.983 4.640 0.050 0.000 0.223 43 D C 1.652 177.937 176.300 -0.024 0.000 1.144 43 D CA 0.065 54.111 54.000 0.077 0.000 1.025 43 D CB 0.616 41.508 40.800 0.153 0.000 1.085 43 D HN 0.525 nan 8.370 nan 0.000 0.506 44 K N 0.873 121.226 120.400 -0.078 0.000 2.152 44 K HA -0.203 4.147 4.320 0.050 0.000 0.206 44 K C 1.923 178.416 176.600 -0.179 0.000 1.048 44 K CA 0.968 57.149 56.287 -0.176 0.000 0.933 44 K CB 0.085 32.501 32.500 -0.141 0.000 0.721 44 K HN 0.330 nan 8.250 nan 0.000 0.447 45 K N 0.442 120.771 120.400 -0.118 0.000 2.360 45 K HA -0.039 4.311 4.320 0.050 0.000 0.201 45 K C 1.791 178.296 176.600 -0.158 0.000 1.046 45 K CA 1.354 57.579 56.287 -0.103 0.000 0.945 45 K CB -0.066 32.392 32.500 -0.071 0.000 0.750 45 K HN 0.039 nan 8.250 nan 0.000 0.464 46 A N 1.340 124.009 122.820 -0.251 0.000 2.238 46 A HA 0.163 4.513 4.320 0.050 0.000 0.208 46 A C 0.509 177.881 177.584 -0.354 0.000 1.177 46 A CA 0.115 51.913 52.037 -0.397 0.000 0.804 46 A CB 0.318 18.967 19.000 -0.586 0.000 0.823 46 A HN 0.177 nan 8.150 nan 0.000 0.482 47 V N 0.572 120.284 119.914 -0.337 0.000 2.841 47 V HA 0.618 4.768 4.120 0.050 0.000 0.310 47 V C -1.237 174.864 176.094 0.011 0.000 1.090 47 V CA -0.713 61.417 62.300 -0.282 0.000 0.930 47 V CB 2.097 33.446 31.823 -0.791 0.000 1.014 47 V HN 0.584 nan 8.190 nan 0.000 0.425 48 K N 4.040 124.488 120.400 0.080 0.000 2.533 48 K HA 0.784 5.134 4.320 0.050 0.000 0.272 48 K C -1.992 174.499 176.600 -0.182 0.000 0.985 48 K CA -0.897 55.447 56.287 0.095 0.000 0.876 48 K CB 2.272 34.796 32.500 0.039 0.000 1.452 48 K HN 0.346 nan 8.250 nan 0.000 0.439 49 V N 1.808 121.470 119.914 -0.419 0.000 2.407 49 V HA 0.402 4.552 4.120 0.050 0.000 0.278 49 V C -0.133 175.935 176.094 -0.044 0.000 1.037 49 V CA -0.558 61.518 62.300 -0.373 0.000 0.900 49 V CB 1.038 32.537 31.823 -0.540 0.000 0.983 49 V HN 0.617 nan 8.190 nan 0.000 0.459 50 V N 2.158 122.133 119.914 0.101 0.000 2.914 50 V HA 0.635 4.785 4.120 0.050 0.000 0.314 50 V C -0.409 175.817 176.094 0.219 0.000 1.084 50 V CA -1.302 61.098 62.300 0.167 0.000 0.963 50 V CB 1.898 33.798 31.823 0.127 0.000 1.025 50 V HN 0.782 nan 8.190 nan 0.000 0.432 51 K N 2.839 123.271 120.400 0.053 0.000 2.310 51 K HA 0.636 4.986 4.320 0.050 0.000 0.290 51 K C 0.330 176.854 176.600 -0.127 0.000 1.077 51 K CA 0.097 56.185 56.287 -0.333 0.000 0.922 51 K CB 0.632 32.924 32.500 -0.347 0.000 1.057 51 K HN 1.218 nan 8.250 nan 0.000 0.479 52 A N 4.434 127.190 122.820 -0.107 0.000 2.524 52 A HA 0.049 4.399 4.320 0.050 0.000 0.250 52 A C -0.229 177.326 177.584 -0.049 0.000 1.078 52 A CA -0.039 51.984 52.037 -0.024 0.000 0.761 52 A CB -0.038 18.936 19.000 -0.042 0.000 1.012 52 A HN 0.840 nan 8.150 nan 0.000 0.500 53 N N 2.915 121.606 118.700 -0.015 0.000 2.594 53 N HA 0.408 5.178 4.740 0.050 0.000 0.280 53 N C -2.798 172.710 175.510 -0.003 0.000 1.156 53 N CA -1.286 51.752 53.050 -0.020 0.000 0.831 53 N CB 1.566 40.035 38.487 -0.031 0.000 1.379 53 N HN 0.486 nan 8.380 nan 0.000 0.536 54 P HA 0.150 nan 4.420 nan 0.000 0.272 54 P C 0.621 177.921 177.300 0.001 0.000 1.230 54 P CA -0.274 62.847 63.100 0.035 0.000 0.788 54 P CB 0.928 32.695 31.700 0.112 0.000 0.949 55 S N -0.271 115.416 115.700 -0.022 0.000 2.507 55 S HA -0.084 4.415 4.470 0.050 0.000 0.235 55 S C 1.569 176.147 174.600 -0.037 0.000 0.988 55 S CA 0.836 59.010 58.200 -0.044 0.000 0.944 55 S CB -0.815 62.352 63.200 -0.055 0.000 0.762 55 S HN 0.413 nan 8.310 nan 0.000 0.526 56 S N 2.150 117.829 115.700 -0.035 0.000 2.555 56 S HA 0.086 4.586 4.470 0.050 0.000 0.230 56 S C 1.343 175.929 174.600 -0.023 0.000 0.978 56 S CA 0.474 58.644 58.200 -0.049 0.000 0.934 56 S CB -0.578 62.548 63.200 -0.122 0.000 0.766 56 S HN 0.733 nan 8.310 nan 0.000 0.533 57 N N 1.358 120.011 118.700 -0.078 0.000 2.381 57 N HA 0.044 4.814 4.740 0.050 0.000 0.182 57 N C 0.505 176.055 175.510 0.067 0.000 1.025 57 N CA 0.463 53.362 53.050 -0.251 0.000 0.888 57 N CB 0.003 37.913 38.487 -0.962 0.000 0.965 57 N HN 0.293 nan 8.380 nan 0.000 0.438 58 A N -0.146 122.764 122.820 0.151 0.000 2.316 58 A HA 0.102 4.452 4.320 0.050 0.000 0.284 58 A C 0.636 178.387 177.584 0.278 0.000 1.115 58 A CA -0.381 51.837 52.037 0.301 0.000 0.812 58 A CB 0.480 19.576 19.000 0.159 0.000 1.064 58 A HN 0.307 nan 8.150 nan 0.000 0.489 59 H N 0.516 119.621 119.070 0.058 0.000 2.448 59 H HA 0.029 4.614 4.556 0.049 0.000 0.292 59 H C -0.073 175.039 175.328 -0.359 0.000 1.035 59 H CA 1.725 57.444 56.048 -0.549 0.000 1.349 59 H CB 0.513 29.712 29.762 -0.938 0.000 1.425 59 H HN 0.825 nan 8.280 nan 0.000 0.539 60 Q N -1.162 118.583 119.800 -0.092 0.000 2.418 60 Q HA 0.477 4.847 4.340 0.050 0.000 0.282 60 Q C 0.193 176.215 176.000 0.036 0.000 1.044 60 Q CA -0.381 55.371 55.803 -0.085 0.000 0.813 60 Q CB 1.907 30.622 28.738 -0.038 0.000 1.428 60 Q HN 0.249 nan 8.270 nan 0.000 0.402 61 G N 1.389 110.199 108.800 0.017 0.000 2.601 61 G HA2 -0.310 3.680 3.960 0.050 0.000 0.261 61 G HA3 -0.310 3.680 3.960 0.050 0.000 0.261 61 G C 0.101 175.029 174.900 0.046 0.000 1.289 61 G CA 0.397 45.537 45.100 0.067 0.000 0.920 61 G HN 0.789 nan 8.290 nan 0.000 0.571 62 E N -0.965 119.274 120.200 0.066 0.000 2.473 62 E HA 0.265 4.645 4.350 0.050 0.000 0.204 62 E C -0.110 176.334 176.600 -0.260 0.000 0.994 62 E CA 0.199 56.524 56.400 -0.125 0.000 0.945 62 E CB 0.607 30.164 29.700 -0.238 0.000 0.990 62 E HN 0.412 nan 8.360 nan 0.000 0.493 63 Y N 0.054 120.432 120.300 0.130 0.000 2.524 63 Y HA 0.662 5.242 4.550 0.049 0.000 0.344 63 Y C -0.056 175.990 175.900 0.243 0.000 1.012 63 Y CA -1.016 57.181 58.100 0.162 0.000 1.068 63 Y CB 2.061 40.615 38.460 0.157 0.000 1.249 63 Y HN -0.153 nan 8.280 nan 0.000 0.468 64 A N 0.471 123.525 122.820 0.390 0.000 2.610 64 A HA 0.680 5.030 4.320 0.050 0.000 0.291 64 A C -1.812 175.831 177.584 0.099 0.000 1.086 64 A CA -0.766 51.489 52.037 0.362 0.000 0.677 64 A CB 0.730 20.026 19.000 0.493 0.000 1.278 64 A HN 0.431 nan 8.150 nan 0.000 0.414 65 V N 2.073 121.873 119.914 -0.190 0.000 2.572 65 V HA 0.218 4.368 4.120 0.050 0.000 0.291 65 V C 0.512 176.585 176.094 -0.034 0.000 1.039 65 V CA 0.004 62.129 62.300 -0.291 0.000 1.055 65 V CB 0.899 32.434 31.823 -0.480 0.000 0.969 65 V HN 0.795 nan 8.190 nan 0.000 0.482 66 N N 4.056 122.675 118.700 -0.136 0.000 2.354 66 N HA 0.579 5.349 4.740 0.050 0.000 0.287 66 N C -1.222 174.166 175.510 -0.203 0.000 1.016 66 N CA -0.587 52.200 53.050 -0.437 0.000 0.871 66 N CB 1.586 39.796 38.487 -0.462 0.000 1.299 66 N HN 0.518 nan 8.380 nan 0.000 0.482 67 F N 2.053 121.901 119.950 -0.169 0.000 2.522 67 F HA 0.859 5.413 4.527 0.045 0.000 0.324 67 F C -1.006 174.820 175.800 0.043 0.000 1.077 67 F CA -0.962 56.991 58.000 -0.078 0.000 0.944 67 F CB 0.951 40.036 39.000 0.141 0.000 1.175 67 F HN 0.557 nan 8.300 nan 0.000 0.468 68 W N 4.985 126.200 121.300 -0.141 0.000 3.499 68 W HA 0.633 5.317 4.660 0.041 0.000 0.288 68 W C -2.914 173.392 176.519 -0.355 0.000 1.258 68 W CA -1.018 56.246 57.345 -0.135 0.000 1.203 68 W CB 1.343 30.765 29.460 -0.063 0.000 1.325 68 W HN 0.860 nan 8.180 nan 0.000 0.564 69 L N 4.517 124.870 121.223 -1.450 0.000 2.622 69 L HA 0.405 4.775 4.340 0.050 0.000 0.258 69 L C 0.298 176.343 176.870 -1.376 0.000 0.996 69 L CA -0.346 53.540 54.840 -1.589 0.000 0.858 69 L CB 1.910 43.507 42.059 -0.770 0.000 1.449 69 L HN 0.558 nan 8.230 nan 0.000 0.411 70 D N -0.156 119.617 120.400 -1.045 0.000 2.328 70 D HA 0.090 4.760 4.640 0.050 0.000 0.226 70 D C -0.322 175.899 176.300 -0.132 0.000 1.066 70 D CA 0.311 54.103 54.000 -0.347 0.000 0.861 70 D CB 0.208 40.966 40.800 -0.070 0.000 0.912 70 D HN 0.599 nan 8.370 nan 0.000 0.521 71 E N -0.342 119.786 120.200 -0.120 0.000 2.416 71 E HA 0.348 4.728 4.350 0.050 0.000 0.273 71 E C -0.625 176.024 176.600 0.082 0.000 0.935 71 E CA -1.041 55.350 56.400 -0.014 0.000 0.784 71 E CB 1.640 31.326 29.700 -0.022 0.000 1.301 71 E HN 0.079 nan 8.360 nan 0.000 0.454 72 S N 0.696 116.421 115.700 0.042 0.000 2.573 72 S HA 0.400 4.900 4.470 0.050 0.000 0.277 72 S C -0.270 174.397 174.600 0.112 0.000 1.346 72 S CA -0.338 57.859 58.200 -0.005 0.000 1.034 72 S CB -0.115 63.037 63.200 -0.080 0.000 0.879 72 S HN 0.468 nan 8.310 nan 0.000 0.528 73 F N -1.540 118.379 119.950 -0.051 0.000 2.668 73 F HA 0.812 5.373 4.527 0.058 0.000 0.309 73 F C -0.769 175.010 175.800 -0.036 0.000 1.117 73 F CA -0.699 57.287 58.000 -0.023 0.000 0.951 73 F CB 1.367 40.374 39.000 0.012 0.000 1.323 73 F HN 0.843 nan 8.300 nan 0.000 0.451 74 S N 1.721 117.531 115.700 0.184 0.000 2.543 74 S HA 0.859 5.359 4.470 0.050 0.000 0.271 74 S C -1.444 173.252 174.600 0.160 0.000 1.148 74 S CA -0.622 57.590 58.200 0.019 0.000 0.914 74 S CB 1.592 64.739 63.200 -0.089 0.000 1.096 74 S HN 1.583 nan 8.310 nan 0.000 0.471 75 F N -0.401 119.550 119.950 0.002 0.000 2.685 75 F HA 0.895 5.461 4.527 0.064 0.000 0.315 75 F C -1.101 174.675 175.800 -0.040 0.000 1.126 75 F CA -1.002 56.987 58.000 -0.018 0.000 0.950 75 F CB 1.041 40.032 39.000 -0.016 0.000 1.360 75 F HN 0.606 nan 8.300 nan 0.000 0.469 76 E N 1.371 121.692 120.200 0.202 0.000 2.293 76 E HA 0.577 4.957 4.350 0.050 0.000 0.270 76 E C -2.020 174.729 176.600 0.249 0.000 0.879 76 E CA -1.118 55.352 56.400 0.116 0.000 0.756 76 E CB 3.148 32.879 29.700 0.052 0.000 1.208 76 E HN 0.655 nan 8.360 nan 0.000 0.428 77 L N 1.986 123.345 121.223 0.227 0.000 2.333 77 L HA 0.620 4.990 4.340 0.050 0.000 0.280 77 L C -1.010 176.027 176.870 0.279 0.000 1.004 77 L CA 0.005 54.990 54.840 0.243 0.000 0.820 77 L CB 1.616 43.810 42.059 0.225 0.000 1.247 77 L HN 0.484 nan 8.230 nan 0.000 0.416 78 S N 4.220 120.130 115.700 0.350 0.000 2.579 78 S HA 0.715 5.215 4.470 0.050 0.000 0.272 78 S C -1.633 173.047 174.600 0.132 0.000 1.141 78 S CA -0.523 57.839 58.200 0.270 0.000 0.843 78 S CB 1.539 64.809 63.200 0.118 0.000 1.122 78 S HN 0.818 nan 8.310 nan 0.000 0.468 79 Q N 1.499 121.202 119.800 -0.163 0.000 2.284 79 Q HA 0.371 4.741 4.340 0.050 0.000 0.269 79 Q C -1.798 174.029 176.000 -0.289 0.000 1.026 79 Q CA -0.504 55.030 55.803 -0.449 0.000 0.831 79 Q CB 1.796 29.816 28.738 -1.197 0.000 1.322 79 Q HN 0.766 nan 8.270 nan 0.000 0.419 80 E N 2.614 122.681 120.200 -0.221 0.000 2.204 80 E HA 0.538 4.918 4.350 0.050 0.000 0.276 80 E C -1.453 175.043 176.600 -0.174 0.000 0.974 80 E CA -0.605 55.701 56.400 -0.157 0.000 0.815 80 E CB 1.668 31.308 29.700 -0.101 0.000 1.119 80 E HN 0.430 nan 8.360 nan 0.000 0.393 81 V N 3.698 123.522 119.914 -0.149 0.000 2.638 81 V HA 0.253 4.403 4.120 0.050 0.000 0.306 81 V C -0.580 175.444 176.094 -0.116 0.000 1.052 81 V CA -0.886 61.334 62.300 -0.134 0.000 0.885 81 V CB 1.809 33.547 31.823 -0.141 0.000 0.999 81 V HN 0.694 nan 8.190 nan 0.000 0.424 82 E N 4.293 124.445 120.200 -0.081 0.000 2.259 82 E HA 0.643 5.023 4.350 0.050 0.000 0.281 82 E C -1.162 175.393 176.600 -0.075 0.000 1.027 82 E CA -0.310 56.048 56.400 -0.069 0.000 0.838 82 E CB 1.607 31.285 29.700 -0.037 0.000 1.066 82 E HN 0.452 nan 8.360 nan 0.000 0.401 83 L N 3.968 125.119 121.223 -0.119 0.000 2.388 83 L HA 0.468 4.838 4.340 0.050 0.000 0.264 83 L C -2.299 174.535 176.870 -0.060 0.000 0.998 83 L CA -2.504 52.227 54.840 -0.181 0.000 0.817 83 L CB 1.834 43.602 42.059 -0.485 0.000 1.338 83 L HN 0.364 nan 8.230 nan 0.000 0.414 84 P HA 0.098 nan 4.420 nan 0.000 0.267 84 P C -0.582 176.789 177.300 0.118 0.000 1.200 84 P CA -0.345 62.801 63.100 0.077 0.000 0.772 84 P CB 0.512 32.284 31.700 0.120 0.000 0.855 85 A N 2.027 124.904 122.820 0.095 0.000 2.531 85 A HA 0.501 4.851 4.320 0.050 0.000 0.236 85 A C 0.854 178.524 177.584 0.143 0.000 1.062 85 A CA 1.167 53.274 52.037 0.116 0.000 0.760 85 A CB -0.868 18.174 19.000 0.071 0.000 0.995 85 A HN 0.818 nan 8.150 nan 0.000 0.501 86 G N -0.611 108.302 108.800 0.188 0.000 2.317 86 G HA2 0.485 4.475 3.960 0.050 0.000 0.293 86 G HA3 0.485 4.475 3.960 0.050 0.000 0.293 86 G C -1.487 173.448 174.900 0.058 0.000 1.287 86 G CA -0.099 45.022 45.100 0.035 0.000 0.850 86 G HN 1.261 nan 8.290 nan 0.000 0.515 87 V N 0.553 120.375 119.914 -0.153 0.000 2.459 87 V HA 0.732 4.882 4.120 0.050 0.000 0.295 87 V C -0.890 175.061 176.094 -0.239 0.000 1.029 87 V CA -0.471 61.794 62.300 -0.059 0.000 0.874 87 V CB 0.903 32.704 31.823 -0.036 0.000 0.985 87 V HN 0.651 nan 8.190 nan 0.000 0.438 88 Y N 3.358 123.646 120.300 -0.020 0.000 2.602 88 Y HA 0.800 5.381 4.550 0.051 0.000 0.342 88 Y C 0.327 176.241 175.900 0.023 0.000 1.029 88 Y CA -1.111 56.995 58.100 0.010 0.000 1.080 88 Y CB 2.142 40.578 38.460 -0.041 0.000 1.284 88 Y HN 0.655 nan 8.280 nan 0.000 0.485 89 R N -0.124 120.532 120.500 0.260 0.000 2.795 89 R HA 0.935 5.305 4.340 0.050 0.000 0.275 89 R C -2.319 174.082 176.300 0.168 0.000 0.981 89 R CA -0.978 55.237 56.100 0.191 0.000 0.917 89 R CB 1.881 32.312 30.300 0.219 0.000 1.202 89 R HN 0.396 nan 8.270 nan 0.000 0.469 90 V N 0.604 120.540 119.914 0.038 0.000 2.789 90 V HA 0.862 5.012 4.120 0.050 0.000 0.311 90 V C -0.162 175.741 176.094 -0.319 0.000 1.073 90 V CA -0.174 62.059 62.300 -0.111 0.000 0.921 90 V CB 1.967 33.787 31.823 -0.006 0.000 1.009 90 V HN 1.082 nan 8.190 nan 0.000 0.426 91 G N 2.392 110.676 108.800 -0.860 0.000 2.600 91 G HA2 0.866 4.856 3.960 0.050 0.000 0.293 91 G HA3 0.866 4.856 3.960 0.050 0.000 0.293 91 G C -1.601 172.905 174.900 -0.656 0.000 1.408 91 G CA -0.274 44.361 45.100 -0.774 0.000 0.782 91 G HN 1.127 nan 8.290 nan 0.000 0.482 92 F N -3.192 116.412 119.950 -0.577 0.000 3.052 92 F HA 0.854 5.413 4.527 0.054 0.000 0.323 92 F C -2.402 173.131 175.800 -0.444 0.000 1.178 92 F CA -2.036 55.659 58.000 -0.508 0.000 0.892 92 F CB 1.151 39.437 39.000 -1.191 0.000 1.416 92 F HN 0.520 nan 8.300 nan 0.000 0.488 93 W N 0.266 121.550 121.300 -0.026 0.000 2.819 93 W HA 0.687 5.376 4.660 0.048 0.000 0.337 93 W C -0.631 176.166 176.519 0.465 0.000 1.077 93 W CA -0.728 56.613 57.345 -0.007 0.000 1.226 93 W CB 2.182 31.363 29.460 -0.465 0.000 1.419 93 W HN 0.717 nan 8.180 nan 0.000 0.502 94 T N 1.681 116.679 114.554 0.740 0.000 2.889 94 T HA 0.575 4.955 4.350 0.050 0.000 0.315 94 T C -1.493 173.444 174.700 0.396 0.000 1.291 94 T CA -0.537 61.937 62.100 0.623 0.000 1.028 94 T CB 0.890 70.045 68.868 0.479 0.000 1.235 94 T HN 0.619 nan 8.240 nan 0.000 0.491 95 H N 0.280 119.315 119.070 -0.059 0.000 3.008 95 H HA 0.898 5.484 4.556 0.050 0.000 0.354 95 H C -0.162 175.123 175.328 -0.073 0.000 1.252 95 H CA -0.552 55.370 56.048 -0.210 0.000 1.117 95 H CB 1.619 30.979 29.762 -0.670 0.000 1.857 95 H HN 1.043 nan 8.280 nan 0.000 0.547 96 G N 0.007 108.665 108.800 -0.237 0.000 2.321 96 G HA2 0.273 4.263 3.960 0.050 0.000 0.296 96 G HA3 0.273 4.263 3.960 0.050 0.000 0.296 96 G C -1.366 173.037 174.900 -0.828 0.000 1.287 96 G CA -0.915 43.765 45.100 -0.700 0.000 0.846 96 G HN 0.801 nan 8.290 nan 0.000 0.508 97 E N 0.770 120.085 120.200 -1.476 0.000 2.481 97 E HA 0.202 4.582 4.350 0.050 0.000 0.263 97 E C 0.371 176.779 176.600 -0.319 0.000 0.992 97 E CA 0.307 56.194 56.400 -0.853 0.000 0.938 97 E CB 0.313 29.497 29.700 -0.859 0.000 0.933 97 E HN 0.384 nan 8.360 nan 0.000 0.453 98 K N 2.926 123.254 120.400 -0.121 0.000 2.453 98 K HA 0.179 4.528 4.320 0.050 0.000 0.280 98 K C 0.754 177.318 176.600 -0.059 0.000 1.045 98 K CA 1.022 57.279 56.287 -0.051 0.000 1.059 98 K CB 0.036 32.540 32.500 0.006 0.000 0.901 98 K HN 0.835 nan 8.250 nan 0.000 0.475 99 G N 1.330 110.096 108.800 -0.057 0.000 2.179 99 G HA2 -0.227 3.763 3.960 0.050 0.000 0.220 99 G HA3 -0.227 3.763 3.960 0.050 0.000 0.220 99 G C 0.110 174.967 174.900 -0.072 0.000 0.990 99 G CA -0.258 44.809 45.100 -0.054 0.000 0.646 99 G HN 0.429 nan 8.290 nan 0.000 0.517 100 V N 1.357 121.224 119.914 -0.079 0.000 2.637 100 V HA 0.318 4.468 4.120 0.050 0.000 0.296 100 V C 0.782 176.831 176.094 -0.075 0.000 1.046 100 V CA 0.271 62.527 62.300 -0.073 0.000 1.066 100 V CB 1.269 33.104 31.823 0.020 0.000 0.968 100 V HN 0.308 nan 8.190 nan 0.000 0.483 101 K N 5.657 125.983 120.400 -0.122 0.000 2.234 101 K HA 0.651 5.001 4.320 0.050 0.000 0.277 101 K C -0.875 175.643 176.600 -0.136 0.000 1.038 101 K CA -0.220 55.999 56.287 -0.113 0.000 0.888 101 K CB 1.261 33.687 32.500 -0.123 0.000 1.091 101 K HN 0.528 nan 8.250 nan 0.000 0.467 102 I N 1.891 122.416 120.570 -0.074 0.000 2.608 102 I HA 0.503 4.703 4.170 0.050 0.000 0.295 102 I C -0.695 175.421 176.117 -0.002 0.000 1.049 102 I CA -0.986 60.287 61.300 -0.044 0.000 1.063 102 I CB 2.156 40.192 38.000 0.060 0.000 1.248 102 I HN 0.596 nan 8.210 nan 0.000 0.424 103 A N 5.538 128.366 122.820 0.015 0.000 2.393 103 A HA 0.793 5.143 4.320 0.050 0.000 0.306 103 A C -1.513 176.150 177.584 0.132 0.000 1.050 103 A CA -0.489 51.574 52.037 0.044 0.000 0.724 103 A CB 1.779 20.779 19.000 -0.000 0.000 1.248 103 A HN 0.573 nan 8.150 nan 0.000 0.424 104 L N 1.519 122.841 121.223 0.165 0.000 2.307 104 L HA 0.748 5.118 4.340 0.050 0.000 0.284 104 L C -0.195 176.754 176.870 0.133 0.000 1.023 104 L CA -0.072 54.911 54.840 0.238 0.000 0.810 104 L CB 1.189 43.422 42.059 0.290 0.000 1.231 104 L HN 0.718 nan 8.230 nan 0.000 0.423 105 K N 4.273 124.750 120.400 0.128 0.000 2.422 105 K HA 0.781 5.130 4.320 0.050 0.000 0.251 105 K C -1.626 175.031 176.600 0.096 0.000 0.933 105 K CA -0.819 55.523 56.287 0.092 0.000 0.798 105 K CB 2.008 34.551 32.500 0.071 0.000 1.238 105 K HN 0.542 nan 8.250 nan 0.000 0.428 106 V N 0.122 120.089 119.914 0.088 0.000 2.680 106 V HA 0.866 5.016 4.120 0.050 0.000 0.309 106 V C -0.789 175.420 176.094 0.193 0.000 1.052 106 V CA -0.383 61.975 62.300 0.096 0.000 0.908 106 V CB 1.283 33.108 31.823 0.004 0.000 1.001 106 V HN 0.910 nan 8.190 nan 0.000 0.431 107 S N 0.842 116.674 115.700 0.220 0.000 2.625 107 S HA 0.703 5.202 4.470 0.050 0.000 0.271 107 S C -0.565 174.131 174.600 0.160 0.000 1.161 107 S CA 0.054 58.373 58.200 0.199 0.000 0.820 107 S CB 1.886 65.134 63.200 0.079 0.000 1.137 107 S HN 1.186 nan 8.310 nan 0.000 0.470 108 D N -0.618 119.769 120.400 -0.022 0.000 3.070 108 D HA -0.161 4.509 4.640 0.050 0.000 0.210 108 D C 0.254 176.514 176.300 -0.066 0.000 1.103 108 D CA 1.873 55.831 54.000 -0.068 0.000 0.980 108 D CB -1.931 38.854 40.800 -0.024 0.000 1.100 108 D HN 0.804 nan 8.370 nan 0.000 0.423 109 Y N -1.801 118.479 120.300 -0.033 0.000 2.482 109 Y HA 0.490 5.069 4.550 0.049 0.000 0.270 109 Y C 1.817 177.706 175.900 -0.019 0.000 1.152 109 Y CA 0.765 58.842 58.100 -0.038 0.000 1.292 109 Y CB 0.370 38.808 38.460 -0.037 0.000 1.070 109 Y HN 0.039 nan 8.280 nan 0.000 0.528 110 G N -0.634 107.852 108.800 -0.524 0.000 2.480 110 G HA2 -0.033 3.957 3.960 0.050 0.000 0.193 110 G HA3 -0.033 3.957 3.960 0.050 0.000 0.193 110 G C 0.490 175.135 174.900 -0.425 0.000 1.004 110 G CA -0.358 44.550 45.100 -0.321 0.000 0.696 110 G HN 0.882 nan 8.290 nan 0.000 0.478 111 G N 0.116 108.367 108.800 -0.916 0.000 2.932 111 G HA2 0.602 4.592 3.960 0.050 0.000 0.283 111 G HA3 0.602 4.592 3.960 0.050 0.000 0.283 111 G C -0.153 174.470 174.900 -0.463 0.000 1.336 111 G CA 0.040 44.851 45.100 -0.483 0.000 1.056 111 G HN 0.797 nan 8.290 nan 0.000 0.522 112 N N -0.070 118.558 118.700 -0.121 0.000 2.444 112 N HA 0.193 4.963 4.740 0.050 0.000 0.255 112 N C 0.183 175.741 175.510 0.080 0.000 1.255 112 N CA -0.570 52.453 53.050 -0.045 0.000 0.933 112 N CB 0.349 38.836 38.487 -0.001 0.000 1.143 112 N HN 0.715 nan 8.380 nan 0.000 0.453 113 E N 0.105 120.348 120.200 0.072 0.000 2.413 113 E HA 0.101 4.480 4.350 0.050 0.000 0.263 113 E C -0.531 176.150 176.600 0.134 0.000 1.015 113 E CA -0.003 56.479 56.400 0.137 0.000 0.916 113 E CB 0.633 30.378 29.700 0.074 0.000 0.947 113 E HN 0.516 nan 8.360 nan 0.000 0.440 114 R N 1.403 121.988 120.500 0.143 0.000 2.686 114 R HA 0.507 4.877 4.340 0.050 0.000 0.286 114 R C -0.993 175.343 176.300 0.059 0.000 0.969 114 R CA -0.683 55.467 56.100 0.085 0.000 0.898 114 R CB 2.434 32.773 30.300 0.066 0.000 1.183 114 R HN 0.518 nan 8.270 nan 0.000 0.456 115 S N 0.564 116.288 115.700 0.039 0.000 2.595 115 S HA 0.604 5.104 4.470 0.050 0.000 0.281 115 S C -1.232 173.378 174.600 0.016 0.000 1.117 115 S CA -0.746 57.474 58.200 0.033 0.000 0.873 115 S CB 2.485 65.701 63.200 0.027 0.000 1.108 115 S HN 0.218 nan 8.310 nan 0.000 0.477 116 V N 2.033 121.955 119.914 0.013 0.000 2.709 116 V HA 0.524 4.674 4.120 0.050 0.000 0.308 116 V C -1.154 174.933 176.094 -0.011 0.000 1.062 116 V CA -0.748 61.545 62.300 -0.011 0.000 0.901 116 V CB 2.066 33.865 31.823 -0.039 0.000 1.003 116 V HN 0.827 nan 8.190 nan 0.000 0.425 117 E N 2.592 122.778 120.200 -0.023 0.000 2.171 117 E HA 0.682 5.062 4.350 0.050 0.000 0.271 117 E C -0.652 175.924 176.600 -0.040 0.000 0.916 117 E CA -0.407 55.977 56.400 -0.027 0.000 0.774 117 E CB 2.174 31.857 29.700 -0.027 0.000 1.128 117 E HN 0.640 nan 8.360 nan 0.000 0.403 118 V N -0.967 118.923 119.914 -0.039 0.000 2.962 118 V HA 0.650 4.800 4.120 0.050 0.000 0.313 118 V C -0.581 175.494 176.094 -0.032 0.000 1.099 118 V CA -0.832 61.441 62.300 -0.045 0.000 0.971 118 V CB 2.179 33.958 31.823 -0.073 0.000 1.028 118 V HN 0.591 nan 8.190 nan 0.000 0.430 119 E N 1.689 121.873 120.200 -0.028 0.000 2.222 119 E HA 0.523 4.903 4.350 0.050 0.000 0.267 119 E C -0.458 176.134 176.600 -0.013 0.000 0.884 119 E CA -0.665 55.720 56.400 -0.025 0.000 0.764 119 E CB 2.248 31.930 29.700 -0.031 0.000 1.169 119 E HN 1.018 nan 8.360 nan 0.000 0.413 120 T N -0.806 113.742 114.554 -0.011 0.000 2.860 120 T HA 0.148 4.528 4.350 0.050 0.000 0.299 120 T C 0.941 175.624 174.700 -0.029 0.000 1.045 120 T CA -0.316 61.775 62.100 -0.015 0.000 1.071 120 T CB 1.033 69.877 68.868 -0.040 0.000 0.985 120 T HN 0.592 nan 8.240 nan 0.000 0.537 121 T N -2.578 111.971 114.554 -0.009 0.000 3.209 121 T HA 0.602 4.982 4.350 0.050 0.000 0.295 121 T C 0.674 175.395 174.700 0.035 0.000 0.977 121 T CA -0.023 62.083 62.100 0.009 0.000 0.922 121 T CB -0.227 68.655 68.868 0.023 0.000 1.152 121 T HN 1.688 nan 8.240 nan 0.000 0.527 122 G N 0.576 109.398 108.800 0.037 0.000 2.334 122 G HA2 0.224 4.214 3.960 0.050 0.000 0.566 122 G HA3 0.224 4.214 3.960 0.050 0.000 0.566 122 G C -1.514 173.542 174.900 0.259 0.000 1.413 122 G CA -0.921 44.264 45.100 0.142 0.000 0.993 122 G HN 0.365 nan 8.290 nan 0.000 0.642 123 W N 2.227 123.683 121.300 0.261 0.000 2.385 123 W HA 0.433 5.122 4.660 0.048 0.000 0.336 123 W C 1.429 178.027 176.519 0.133 0.000 1.351 123 W CA 1.067 58.653 57.345 0.402 0.000 1.295 123 W CB -0.385 29.310 29.460 0.393 0.000 1.239 123 W HN 1.122 nan 8.180 nan 0.000 0.565 124 L N 3.748 124.752 121.223 -0.365 0.000 4.696 124 L HA -0.296 4.074 4.340 0.050 0.000 0.425 124 L C 0.327 176.900 176.870 -0.495 0.000 1.115 124 L CA 0.658 54.940 54.840 -0.930 0.000 0.996 124 L CB -1.688 39.786 42.059 -0.976 0.000 2.077 124 L HN 0.498 nan 8.230 nan 0.000 0.792 125 E N 0.184 120.250 120.200 -0.223 0.000 1.924 125 E HA 0.131 4.511 4.350 0.050 0.000 0.261 125 E C -0.324 176.302 176.600 0.043 0.000 1.088 125 E CA -0.462 55.920 56.400 -0.030 0.000 0.909 125 E CB 0.214 29.934 29.700 0.034 0.000 1.112 125 E HN 0.182 nan 8.360 nan 0.000 0.425 126 W N 3.038 124.414 121.300 0.126 0.000 2.190 126 W HA 0.090 4.778 4.660 0.047 0.000 0.330 126 W C 0.655 177.294 176.519 0.201 0.000 1.299 126 W CA -0.325 57.166 57.345 0.244 0.000 1.215 126 W CB 0.662 30.324 29.460 0.337 0.000 1.147 126 W HN 0.021 nan 8.180 nan 0.000 0.563 127 K N 2.626 123.271 120.400 0.408 0.000 2.259 127 K HA 0.227 4.577 4.320 0.050 0.000 0.249 127 K C -0.867 175.593 176.600 -0.234 0.000 0.942 127 K CA -1.011 55.318 56.287 0.070 0.000 0.816 127 K CB 1.805 34.302 32.500 -0.006 0.000 1.155 127 K HN 0.543 nan 8.250 nan 0.000 0.428 128 N N 3.119 121.479 118.700 -0.568 0.000 2.844 128 N HA 0.184 4.954 4.740 0.050 0.000 0.268 128 N C -2.320 172.781 175.510 -0.682 0.000 1.574 128 N CA -1.303 51.112 53.050 -1.058 0.000 0.838 128 N CB 0.948 38.474 38.487 -1.601 0.000 1.177 128 N HN 0.236 nan 8.380 nan 0.000 0.495 129 P HA 0.070 nan 4.420 nan 0.000 0.268 129 P C -0.874 176.172 177.300 -0.424 0.000 1.205 129 P CA 0.495 63.294 63.100 -0.502 0.000 0.771 129 P CB 1.266 32.620 31.700 -0.577 0.000 0.858 130 E N 1.932 121.999 120.200 -0.222 0.000 2.363 130 E HA 0.495 4.875 4.350 0.050 0.000 0.281 130 E C -1.484 175.081 176.600 -0.058 0.000 0.953 130 E CA -0.663 55.661 56.400 -0.127 0.000 0.778 130 E CB 1.670 31.341 29.700 -0.048 0.000 1.220 130 E HN 0.328 nan 8.360 nan 0.000 0.431 131 I N 3.507 124.061 120.570 -0.028 0.000 2.466 131 I HA 0.491 4.691 4.170 0.050 0.000 0.289 131 I C -0.140 175.982 176.117 0.007 0.000 1.026 131 I CA -0.677 60.615 61.300 -0.013 0.000 1.078 131 I CB 1.804 39.793 38.000 -0.019 0.000 1.249 131 I HN 0.365 nan 8.210 nan 0.000 0.429 132 R N 4.274 124.781 120.500 0.012 0.000 2.856 132 R HA 0.509 4.879 4.340 0.050 0.000 0.258 132 R C -0.244 176.061 176.300 0.007 0.000 1.066 132 R CA -0.955 55.165 56.100 0.033 0.000 1.045 132 R CB 0.796 31.122 30.300 0.044 0.000 1.178 132 R HN 0.602 nan 8.270 nan 0.000 0.499 133 N N 0.449 119.161 118.700 0.020 0.000 2.756 133 N HA -0.177 4.593 4.740 0.050 0.000 0.248 133 N C -1.066 174.431 175.510 -0.021 0.000 1.062 133 N CA 0.816 53.870 53.050 0.007 0.000 0.696 133 N CB -1.385 37.109 38.487 0.011 0.000 0.946 133 N HN 0.492 nan 8.380 nan 0.000 0.548 134 I N 0.387 120.929 120.570 -0.046 0.000 2.291 134 I HA 0.091 4.291 4.170 0.050 0.000 0.292 134 I C 0.988 177.082 176.117 -0.038 0.000 1.064 134 I CA -0.336 60.856 61.300 -0.180 0.000 1.269 134 I CB 0.816 38.617 38.000 -0.332 0.000 1.418 134 I HN -0.048 nan 8.210 nan 0.000 0.485 135 K N 6.592 127.016 120.400 0.040 0.000 2.292 135 K HA 0.322 4.672 4.320 0.050 0.000 0.290 135 K C -0.820 175.922 176.600 0.237 0.000 1.083 135 K CA -0.405 55.963 56.287 0.135 0.000 0.918 135 K CB 0.658 33.231 32.500 0.122 0.000 1.089 135 K HN 0.395 nan 8.250 nan 0.000 0.473 136 V N 5.519 125.570 119.914 0.228 0.000 2.408 136 V HA 0.076 4.226 4.120 0.050 0.000 0.267 136 V C 0.582 176.767 176.094 0.151 0.000 1.047 136 V CA 0.068 62.496 62.300 0.213 0.000 0.937 136 V CB 1.018 32.901 31.823 0.100 0.000 0.999 136 V HN 0.899 nan 8.190 nan 0.000 0.472 137 E N 1.906 122.181 120.200 0.124 0.000 2.485 137 E HA -0.018 4.362 4.350 0.050 0.000 0.213 137 E C 1.550 178.168 176.600 0.030 0.000 0.923 137 E CA 0.753 57.193 56.400 0.067 0.000 1.054 137 E CB 0.631 30.362 29.700 0.052 0.000 1.077 137 E HN 0.886 nan 8.360 nan 0.000 0.509 138 T N -2.508 112.057 114.554 0.019 0.000 3.107 138 T HA 0.228 4.608 4.350 0.050 0.000 0.249 138 T C 1.564 176.259 174.700 -0.009 0.000 1.096 138 T CA 0.416 62.512 62.100 -0.007 0.000 1.012 138 T CB 0.549 69.400 68.868 -0.028 0.000 0.977 138 T HN 0.193 nan 8.240 nan 0.000 0.527 139 G N 2.386 111.184 108.800 -0.004 0.000 2.143 139 G HA2 -0.270 3.720 3.960 0.050 0.000 0.248 139 G HA3 -0.270 3.720 3.960 0.050 0.000 0.248 139 G C 0.031 174.900 174.900 -0.052 0.000 0.991 139 G CA 0.300 45.387 45.100 -0.021 0.000 0.689 139 G HN 1.039 nan 8.290 nan 0.000 0.522 140 R N -1.539 118.927 120.500 -0.056 0.000 2.733 140 R HA 0.864 5.234 4.340 0.050 0.000 0.272 140 R C -1.444 174.820 176.300 -0.060 0.000 1.029 140 R CA -1.044 55.010 56.100 -0.077 0.000 0.888 140 R CB 1.343 31.610 30.300 -0.055 0.000 1.251 140 R HN 0.638 nan 8.270 nan 0.000 0.464 141 I N 0.636 121.159 120.570 -0.079 0.000 2.918 141 I HA 0.422 4.622 4.170 0.050 0.000 0.301 141 I C -1.880 174.210 176.117 -0.046 0.000 1.312 141 I CA -0.934 60.346 61.300 -0.032 0.000 1.007 141 I CB 2.623 40.567 38.000 -0.094 0.000 1.281 141 I HN 0.825 nan 8.210 nan 0.000 0.440 142 K N 7.326 127.725 120.400 -0.003 0.000 2.274 142 K HA 0.585 4.934 4.320 0.050 0.000 0.262 142 K C -1.849 174.756 176.600 0.008 0.000 0.961 142 K CA -0.362 55.914 56.287 -0.017 0.000 0.833 142 K CB 1.153 33.652 32.500 -0.001 0.000 1.102 142 K HN 0.399 nan 8.250 nan 0.000 0.436 143 I N 4.167 124.730 120.570 -0.011 0.000 2.339 143 I HA 0.341 4.541 4.170 0.050 0.000 0.290 143 I C -0.577 175.600 176.117 0.101 0.000 0.994 143 I CA -0.468 60.863 61.300 0.053 0.000 1.191 143 I CB 1.122 39.147 38.000 0.041 0.000 1.343 143 I HN 0.708 nan 8.210 nan 0.000 0.458 144 T N 5.577 120.208 114.554 0.128 0.000 2.848 144 T HA 0.589 4.969 4.350 0.050 0.000 0.285 144 T C -0.292 174.490 174.700 0.137 0.000 0.995 144 T CA -0.497 61.678 62.100 0.125 0.000 0.970 144 T CB 2.456 71.371 68.868 0.077 0.000 0.976 144 T HN 0.196 nan 8.240 nan 0.000 0.441 145 V N 3.507 123.490 119.914 0.116 0.000 2.409 145 V HA 0.640 4.790 4.120 0.050 0.000 0.291 145 V C 0.117 176.192 176.094 -0.032 0.000 1.020 145 V CA -0.814 61.521 62.300 0.058 0.000 0.848 145 V CB 1.680 33.478 31.823 -0.041 0.000 0.990 145 V HN 1.061 nan 8.190 nan 0.000 0.430 146 S N 4.362 120.013 115.700 -0.081 0.000 2.501 146 S HA 0.858 5.358 4.470 0.050 0.000 0.301 146 S C -0.857 173.526 174.600 -0.361 0.000 1.096 146 S CA -0.712 57.355 58.200 -0.221 0.000 1.063 146 S CB 1.954 65.066 63.200 -0.147 0.000 1.042 146 S HN 0.404 nan 8.310 nan 0.000 0.494 147 V N 2.253 121.758 119.914 -0.681 0.000 2.531 147 V HA 0.536 4.686 4.120 0.050 0.000 0.301 147 V C -0.405 175.302 176.094 -0.644 0.000 1.034 147 V CA -0.580 61.242 62.300 -0.797 0.000 0.865 147 V CB 1.550 32.514 31.823 -1.431 0.000 0.995 147 V HN 1.041 nan 8.190 nan 0.000 0.424 148 E N 3.241 123.150 120.200 -0.485 0.000 2.141 148 E HA 0.629 5.009 4.350 0.050 0.000 0.259 148 E C -0.203 176.055 176.600 -0.570 0.000 0.883 148 E CA -0.415 55.715 56.400 -0.449 0.000 0.744 148 E CB 1.500 31.024 29.700 -0.293 0.000 1.150 148 E HN 0.858 nan 8.360 nan 0.000 0.420 149 G N 3.943 112.136 108.800 -1.012 0.000 2.416 149 G HA2 0.399 4.389 3.960 0.050 0.000 0.329 149 G HA3 0.399 4.389 3.960 0.050 0.000 0.329 149 G C -0.401 173.998 174.900 -0.835 0.000 1.173 149 G CA -0.686 43.659 45.100 -1.257 0.000 0.929 149 G HN 0.490 nan 8.290 nan 0.000 0.475 150 R N 0.575 120.831 120.500 -0.407 0.000 2.649 150 R HA 0.520 4.890 4.340 0.050 0.000 0.270 150 R C 0.779 177.033 176.300 -0.077 0.000 1.105 150 R CA -0.248 55.735 56.100 -0.195 0.000 1.193 150 R CB 0.661 30.902 30.300 -0.099 0.000 1.120 150 R HN 0.618 nan 8.270 nan 0.000 0.561 151 A N 0.814 123.627 122.820 -0.011 0.000 2.566 151 A HA 0.319 4.669 4.320 0.050 0.000 0.245 151 A C 1.299 178.946 177.584 0.105 0.000 1.056 151 A CA 0.875 52.940 52.037 0.047 0.000 0.757 151 A CB -0.831 18.186 19.000 0.028 0.000 0.979 151 A HN 0.911 nan 8.150 nan 0.000 0.508 152 G N 2.213 111.090 108.800 0.128 0.000 2.205 152 G HA2 -0.217 3.773 3.960 0.050 0.000 0.261 152 G HA3 -0.217 3.773 3.960 0.050 0.000 0.261 152 G C 0.073 175.247 174.900 0.456 0.000 0.980 152 G CA 0.405 45.673 45.100 0.279 0.000 0.632 152 G HN 0.848 nan 8.290 nan 0.000 0.533 153 D N 0.531 121.165 120.400 0.390 0.000 2.368 153 D HA 0.538 5.208 4.640 0.050 0.000 0.240 153 D C 0.918 177.614 176.300 0.659 0.000 1.169 153 D CA 0.899 55.133 54.000 0.389 0.000 0.906 153 D CB 0.330 41.256 40.800 0.211 0.000 1.187 153 D HN 0.625 nan 8.370 nan 0.000 0.435 154 W N -0.620 120.909 121.300 0.383 0.000 3.066 154 W HA 0.612 5.300 4.660 0.047 0.000 0.330 154 W C -0.620 175.626 176.519 -0.454 0.000 1.253 154 W CA -1.066 56.299 57.345 0.033 0.000 1.187 154 W CB 0.715 30.205 29.460 0.050 0.000 1.434 154 W HN 0.606 nan 8.180 nan 0.000 0.572 155 G N 0.290 108.406 108.800 -1.140 0.000 2.342 155 G HA2 0.610 4.600 3.960 0.050 0.000 0.297 155 G HA3 0.610 4.600 3.960 0.050 0.000 0.297 155 G C -2.829 171.335 174.900 -1.226 0.000 1.313 155 G CA -1.016 43.423 45.100 -1.101 0.000 0.830 155 G HN 0.415 nan 8.290 nan 0.000 0.506 156 F N -0.502 119.178 119.950 -0.451 0.000 2.565 156 F HA 0.774 5.330 4.527 0.048 0.000 0.313 156 F C 0.142 176.062 175.800 0.201 0.000 1.091 156 F CA -0.708 57.231 58.000 -0.101 0.000 0.915 156 F CB 2.539 41.504 39.000 -0.059 0.000 1.208 156 F HN 0.290 nan 8.300 nan 0.000 0.453 157 I N 2.169 123.021 120.570 0.470 0.000 2.498 157 I HA 0.476 4.676 4.170 0.050 0.000 0.290 157 I C -1.294 175.117 176.117 0.490 0.000 1.032 157 I CA -0.412 61.178 61.300 0.484 0.000 1.073 157 I CB 2.157 40.349 38.000 0.320 0.000 1.251 157 I HN 0.518 nan 8.210 nan 0.000 0.426 158 D N 3.422 124.177 120.400 0.592 0.000 2.671 158 D HA 0.220 4.890 4.640 0.050 0.000 0.273 158 D C -1.065 175.539 176.300 0.507 0.000 1.264 158 D CA 0.025 54.405 54.000 0.633 0.000 0.788 158 D CB 1.627 42.796 40.800 0.614 0.000 1.324 158 D HN 0.510 nan 8.370 nan 0.000 0.424 159 D N 0.511 121.211 120.400 0.501 0.000 2.718 159 D HA -0.206 4.464 4.640 0.050 0.000 0.242 159 D C -0.921 175.686 176.300 0.512 0.000 1.123 159 D CA 0.449 54.726 54.000 0.461 0.000 0.690 159 D CB -1.453 39.596 40.800 0.415 0.000 1.059 159 D HN 0.191 nan 8.370 nan 0.000 0.429 160 F N 0.689 120.883 119.950 0.406 0.000 2.496 160 F HA 0.366 4.922 4.527 0.049 0.000 0.344 160 F C 0.911 176.875 175.800 0.273 0.000 1.155 160 F CA 0.392 58.582 58.000 0.317 0.000 1.302 160 F CB 0.566 39.758 39.000 0.320 0.000 1.159 160 F HN 0.101 nan 8.300 nan 0.000 0.595 161 Y N 1.092 121.533 120.300 0.234 0.000 2.513 161 Y HA 0.680 5.260 4.550 0.050 0.000 0.340 161 Y C -1.927 173.859 175.900 -0.191 0.000 1.055 161 Y CA -1.822 56.158 58.100 -0.201 0.000 1.020 161 Y CB 1.134 39.206 38.460 -0.647 0.000 1.301 161 Y HN 0.448 nan 8.280 nan 0.000 0.453 162 L N 4.677 125.814 121.223 -0.144 0.000 2.415 162 L HA 0.695 5.064 4.340 0.050 0.000 0.268 162 L C -2.358 174.699 176.870 0.312 0.000 0.984 162 L CA -0.842 54.037 54.840 0.066 0.000 0.853 162 L CB 0.560 42.689 42.059 0.116 0.000 1.215 162 L HN 0.603 nan 8.230 nan 0.000 0.419 163 F N 2.853 123.087 119.950 0.473 0.000 2.522 163 F HA 0.600 5.157 4.527 0.051 0.000 0.324 163 F C 0.475 176.446 175.800 0.285 0.000 1.077 163 F CA -0.832 57.419 58.000 0.419 0.000 0.944 163 F CB 1.608 40.787 39.000 0.300 0.000 1.175 163 F HN 0.375 nan 8.300 nan 0.000 0.468 164 R N 2.003 122.694 120.500 0.317 0.000 2.298 164 R HA 0.238 4.608 4.340 0.050 0.000 0.310 164 R C 0.005 176.247 176.300 -0.095 0.000 1.068 164 R CA -0.152 55.775 56.100 -0.290 0.000 0.957 164 R CB 0.544 30.665 30.300 -0.299 0.000 1.003 164 R HN 0.738 nan 8.270 nan 0.000 0.454 165 E N 0.000 120.109 120.200 -0.152 0.000 2.725 165 E HA 0.000 4.380 4.350 0.050 0.000 0.291 165 E CA 0.000 56.364 56.400 -0.061 0.000 0.976 165 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440