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 2yzj_1_C DATA FIRST_RESID 10 DATA SEQUENCE ILSHQSIKNL LGKVILNYSE ENVRENGYDL RIcGDKYYEL VQGAELPEKK DATA SEQUENCE ATLREIEFKE RAILSANHTY LFEScEEFNX PADLAVLITL KSTLARNGFL DATA SEQUENCE APPTVIDAGY KGKVNVAITA VYNSSLKKGX ATHHLIFLKL DKPTERLYNG DATA SEQUENCE KYQGGILI 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 10 I HA 0.000 nan 4.170 nan 0.000 0.288 10 I C 0.000 176.163 176.117 0.077 0.000 1.063 10 I CA 0.000 61.342 61.300 0.070 0.000 1.566 10 I CB 0.000 38.037 38.000 0.061 0.000 1.214 11 L N 4.299 125.588 121.223 0.110 0.000 2.349 11 L HA 0.397 4.738 4.340 0.003 0.000 0.275 11 L C 0.958 177.873 176.870 0.075 0.000 1.115 11 L CA -0.315 54.566 54.840 0.069 0.000 0.820 11 L CB 1.585 43.659 42.059 0.024 0.000 1.135 11 L HN 0.817 nan 8.230 nan 0.000 0.445 12 S N 0.854 116.586 115.700 0.054 0.000 2.641 12 S HA 0.035 4.506 4.470 0.003 0.000 0.261 12 S C 1.172 175.825 174.600 0.089 0.000 1.257 12 S CA -0.447 57.803 58.200 0.084 0.000 0.983 12 S CB 0.708 63.952 63.200 0.074 0.000 0.990 12 S HN 0.746 nan 8.310 nan 0.000 0.572 13 H N 1.550 120.641 119.070 0.035 0.000 2.290 13 H HA -0.158 4.399 4.556 0.002 0.000 0.298 13 H C 2.184 177.511 175.328 -0.002 0.000 1.087 13 H CA 2.576 58.643 56.048 0.032 0.000 1.291 13 H CB -0.408 29.375 29.762 0.035 0.000 1.369 13 H HN 0.846 nan 8.280 nan 0.000 0.492 14 Q N 0.266 120.166 119.800 0.167 0.000 2.124 14 Q HA -0.076 4.266 4.340 0.003 0.000 0.202 14 Q C 2.322 178.289 176.000 -0.055 0.000 0.977 14 Q CA 1.634 57.478 55.803 0.069 0.000 0.850 14 Q CB -0.556 28.239 28.738 0.096 0.000 0.901 14 Q HN 0.322 nan 8.270 nan 0.000 0.429 15 S N 1.169 116.836 115.700 -0.055 0.000 2.406 15 S HA 0.042 4.514 4.470 0.003 0.000 0.228 15 S C 2.071 176.557 174.600 -0.191 0.000 1.020 15 S CA 0.908 59.051 58.200 -0.095 0.000 0.965 15 S CB -0.176 62.987 63.200 -0.062 0.000 0.798 15 S HN 0.333 nan 8.310 nan 0.000 0.488 16 I N 1.443 121.869 120.570 -0.240 0.000 2.286 16 I HA -0.126 4.046 4.170 0.003 0.000 0.245 16 I C 2.438 178.349 176.117 -0.345 0.000 1.104 16 I CA 1.006 62.076 61.300 -0.382 0.000 1.397 16 I CB -0.245 37.566 38.000 -0.314 0.000 1.072 16 I HN 0.183 nan 8.210 nan 0.000 0.417 17 K N 1.107 121.317 120.400 -0.317 0.000 2.160 17 K HA -0.200 4.122 4.320 0.003 0.000 0.206 17 K C 1.733 178.185 176.600 -0.247 0.000 1.047 17 K CA 1.417 57.530 56.287 -0.291 0.000 0.930 17 K CB -0.030 32.312 32.500 -0.264 0.000 0.720 17 K HN 0.323 nan 8.250 nan 0.000 0.450 18 N N 0.594 119.170 118.700 -0.206 0.000 2.396 18 N HA -0.080 4.662 4.740 0.003 0.000 0.180 18 N C 1.446 176.838 175.510 -0.197 0.000 1.028 18 N CA 0.730 53.679 53.050 -0.168 0.000 0.893 18 N CB 0.092 38.508 38.487 -0.120 0.000 0.967 18 N HN 0.264 nan 8.380 nan 0.000 0.440 19 L N 0.671 121.739 121.223 -0.258 0.000 2.492 19 L HA 0.122 4.464 4.340 0.003 0.000 0.223 19 L C 0.537 177.225 176.870 -0.304 0.000 1.132 19 L CA 0.045 54.730 54.840 -0.257 0.000 0.850 19 L CB -0.168 41.694 42.059 -0.329 0.000 0.966 19 L HN -0.014 nan 8.230 nan 0.000 0.454 20 L N 0.840 121.812 121.223 -0.419 0.000 2.513 20 L HA 0.128 4.470 4.340 0.003 0.000 0.272 20 L C 1.372 177.940 176.870 -0.502 0.000 1.187 20 L CA 0.646 55.064 54.840 -0.704 0.000 0.895 20 L CB 0.101 41.528 42.059 -1.053 0.000 1.147 20 L HN 0.362 nan 8.230 nan 0.000 0.483 21 G N 2.310 110.923 108.800 -0.311 0.000 2.176 21 G HA2 -0.311 3.650 3.960 0.003 0.000 0.253 21 G HA3 -0.311 3.650 3.960 0.003 0.000 0.253 21 G C 0.770 175.653 174.900 -0.028 0.000 0.979 21 G CA 0.636 45.737 45.100 0.002 0.000 0.641 21 G HN 0.667 nan 8.290 nan 0.000 0.530 22 K N -0.581 119.770 120.400 -0.081 0.000 2.431 22 K HA 0.529 4.851 4.320 0.003 0.000 0.213 22 K C 2.188 178.770 176.600 -0.031 0.000 1.258 22 K CA 1.329 57.587 56.287 -0.048 0.000 0.845 22 K CB -0.244 32.221 32.500 -0.059 0.000 1.498 22 K HN 0.316 nan 8.250 nan 0.000 0.451 23 V N 1.432 121.317 119.914 -0.047 0.000 2.825 23 V HA 0.267 4.389 4.120 0.003 0.000 0.246 23 V C 0.416 176.515 176.094 0.009 0.000 1.068 23 V CA 0.457 62.771 62.300 0.024 0.000 1.088 23 V CB 0.154 32.006 31.823 0.049 0.000 0.733 23 V HN 0.177 nan 8.190 nan 0.000 0.468 24 I N 2.183 122.678 120.570 -0.125 0.000 2.354 24 I HA 0.418 4.590 4.170 0.003 0.000 0.286 24 I C -0.474 175.554 176.117 -0.148 0.000 1.007 24 I CA -0.153 60.985 61.300 -0.271 0.000 1.167 24 I CB 0.928 38.686 38.000 -0.403 0.000 1.320 24 I HN 0.073 nan 8.210 nan 0.000 0.458 25 L N 6.173 127.297 121.223 -0.164 0.000 2.352 25 L HA 0.524 4.866 4.340 0.003 0.000 0.269 25 L C 0.513 177.356 176.870 -0.045 0.000 1.034 25 L CA -0.833 54.002 54.840 -0.010 0.000 0.806 25 L CB 0.741 42.772 42.059 -0.048 0.000 1.244 25 L HN 0.550 nan 8.230 nan 0.000 0.447 26 N N 0.379 119.048 118.700 -0.053 0.000 2.738 26 N HA -0.239 4.503 4.740 0.003 0.000 0.249 26 N C -0.777 174.678 175.510 -0.091 0.000 1.047 26 N CA 0.882 53.858 53.050 -0.123 0.000 0.707 26 N CB -1.648 36.793 38.487 -0.076 0.000 0.937 26 N HN 0.655 nan 8.380 nan 0.000 0.545 27 Y N -1.596 118.680 120.300 -0.040 0.000 2.418 27 Y HA 0.743 5.294 4.550 0.002 0.000 0.327 27 Y C 0.653 176.615 175.900 0.102 0.000 1.309 27 Y CA -1.223 56.903 58.100 0.043 0.000 1.423 27 Y CB 0.766 39.203 38.460 -0.037 0.000 1.423 27 Y HN 0.005 nan 8.280 nan 0.000 0.532 28 S N 0.172 116.137 115.700 0.441 0.000 2.733 28 S HA 0.250 4.722 4.470 0.003 0.000 0.294 28 S C 0.286 175.108 174.600 0.370 0.000 1.149 28 S CA -0.694 57.660 58.200 0.257 0.000 1.034 28 S CB 0.916 64.192 63.200 0.126 0.000 1.015 28 S HN 0.792 nan 8.310 nan 0.000 0.486 29 E N 3.119 123.514 120.200 0.324 0.000 2.070 29 E HA -0.223 4.128 4.350 0.003 0.000 0.197 29 E C 1.725 178.418 176.600 0.156 0.000 1.004 29 E CA 1.997 58.541 56.400 0.240 0.000 0.805 29 E CB -0.048 29.761 29.700 0.182 0.000 0.744 29 E HN 0.963 nan 8.360 nan 0.000 0.451 30 E N 0.486 120.749 120.200 0.106 0.000 2.265 30 E HA -0.175 4.177 4.350 0.003 0.000 0.196 30 E C 1.253 177.861 176.600 0.013 0.000 0.996 30 E CA 1.073 57.508 56.400 0.058 0.000 0.832 30 E CB -0.334 29.380 29.700 0.024 0.000 0.756 30 E HN 0.104 nan 8.360 nan 0.000 0.491 31 N N 0.589 119.269 118.700 -0.033 0.000 2.521 31 N HA 0.028 4.769 4.740 0.003 0.000 0.188 31 N C -0.694 174.653 175.510 -0.271 0.000 1.146 31 N CA 0.250 53.143 53.050 -0.261 0.000 0.893 31 N CB 0.626 38.788 38.487 -0.543 0.000 0.975 31 N HN -0.002 nan 8.380 nan 0.000 0.451 32 V N 2.762 122.691 119.914 0.025 0.000 2.372 32 V HA 0.208 4.329 4.120 0.003 0.000 0.261 32 V C 0.608 176.805 176.094 0.172 0.000 1.055 32 V CA -0.442 61.923 62.300 0.109 0.000 0.930 32 V CB 0.425 32.215 31.823 -0.055 0.000 1.031 32 V HN 0.136 nan 8.190 nan 0.000 0.479 33 R N 3.494 124.101 120.500 0.179 0.000 2.523 33 R HA 0.379 4.721 4.340 0.003 0.000 0.216 33 R C 1.376 177.853 176.300 0.294 0.000 1.279 33 R CA -0.669 55.547 56.100 0.194 0.000 1.015 33 R CB 0.061 30.390 30.300 0.049 0.000 1.756 33 R HN 0.528 nan 8.270 nan 0.000 0.528 34 E N 1.013 121.321 120.200 0.179 0.000 2.058 34 E HA -0.190 4.162 4.350 0.003 0.000 0.194 34 E C 0.218 176.939 176.600 0.202 0.000 0.997 34 E CA 1.920 58.413 56.400 0.156 0.000 0.801 34 E CB -0.190 29.569 29.700 0.098 0.000 0.746 34 E HN 0.670 nan 8.360 nan 0.000 0.450 35 N N -1.425 117.417 118.700 0.237 0.000 2.577 35 N HA 0.387 5.129 4.740 0.003 0.000 0.285 35 N C -0.356 175.322 175.510 0.281 0.000 1.658 35 N CA 0.145 53.326 53.050 0.218 0.000 0.865 35 N CB 1.068 39.646 38.487 0.152 0.000 1.419 35 N HN 0.181 nan 8.380 nan 0.000 0.495 36 G N -0.804 108.233 108.800 0.394 0.000 2.441 36 G HA2 0.380 4.342 3.960 0.003 0.000 0.294 36 G HA3 0.380 4.342 3.960 0.003 0.000 0.294 36 G C -2.534 172.693 174.900 0.545 0.000 1.393 36 G CA -0.900 44.501 45.100 0.501 0.000 0.796 36 G HN 0.109 nan 8.290 nan 0.000 0.494 37 Y N 0.690 121.288 120.300 0.497 0.000 2.425 37 Y HA 0.585 5.134 4.550 -0.002 0.000 0.344 37 Y C -1.038 175.055 175.900 0.322 0.000 0.969 37 Y CA -0.914 57.411 58.100 0.375 0.000 1.052 37 Y CB 2.226 40.965 38.460 0.466 0.000 1.215 37 Y HN 0.365 nan 8.280 nan 0.000 0.451 38 D N 5.980 126.107 120.400 -0.455 0.000 2.365 38 D HA 0.154 4.796 4.640 0.003 0.000 0.237 38 D C -0.664 175.516 176.300 -0.201 0.000 1.190 38 D CA -0.036 53.816 54.000 -0.246 0.000 0.867 38 D CB 0.962 41.605 40.800 -0.261 0.000 1.050 38 D HN 0.506 nan 8.370 nan 0.000 0.491 39 L N 3.186 124.514 121.223 0.175 0.000 2.426 39 L HA 0.205 4.547 4.340 0.003 0.000 0.271 39 L C 0.181 177.155 176.870 0.174 0.000 1.169 39 L CA 0.253 55.281 54.840 0.313 0.000 0.836 39 L CB 0.335 42.596 42.059 0.336 0.000 1.112 39 L HN 0.216 nan 8.230 nan 0.000 0.465 40 R N 5.269 125.870 120.500 0.169 0.000 2.664 40 R HA 0.601 4.943 4.340 0.003 0.000 0.286 40 R C -0.743 175.617 176.300 0.100 0.000 0.967 40 R CA -0.878 55.273 56.100 0.085 0.000 0.933 40 R CB 1.500 31.830 30.300 0.050 0.000 1.146 40 R HN 0.733 nan 8.270 nan 0.000 0.468 41 I N -1.344 119.256 120.570 0.050 0.000 2.353 41 I HA 0.526 4.697 4.170 0.003 0.000 0.293 41 I C -0.296 175.906 176.117 0.142 0.000 0.992 41 I CA -0.460 60.906 61.300 0.110 0.000 1.268 41 I CB 1.052 39.011 38.000 -0.068 0.000 1.387 41 I HN 0.527 nan 8.210 nan 0.000 0.478 42 c N 3.058 121.799 118.600 0.236 0.000 3.256 42 c HA 0.971 5.542 4.570 0.003 0.000 0.354 42 c C 0.472 174.722 174.090 0.266 0.000 4.167 42 c CA 0.190 56.578 56.329 0.100 0.000 1.360 42 c CB 0.770 43.296 42.510 0.026 0.000 4.682 42 c HN 1.406 nan 8.230 nan 0.000 0.466 43 G N 0.900 109.788 108.800 0.147 0.000 2.690 43 G HA2 -0.016 3.946 3.960 0.003 0.000 0.686 43 G HA3 -0.016 3.946 3.960 0.003 0.000 0.686 43 G C -0.485 174.549 174.900 0.223 0.000 1.277 43 G CA 0.238 45.469 45.100 0.220 0.000 0.799 43 G HN 0.685 nan 8.290 nan 0.000 0.613 44 D N 0.428 120.940 120.400 0.186 0.000 2.183 44 D HA 0.033 4.675 4.640 0.003 0.000 0.203 44 D C 1.190 177.623 176.300 0.221 0.000 0.969 44 D CA 1.413 55.508 54.000 0.160 0.000 0.842 44 D CB 0.139 41.003 40.800 0.107 0.000 0.957 44 D HN 0.416 nan 8.370 nan 0.000 0.484 45 K N -0.128 120.403 120.400 0.218 0.000 2.480 45 K HA 0.391 4.713 4.320 0.003 0.000 0.258 45 K C -0.614 175.997 176.600 0.020 0.000 0.990 45 K CA -0.912 55.400 56.287 0.042 0.000 0.857 45 K CB 2.200 34.556 32.500 -0.241 0.000 1.384 45 K HN 0.031 nan 8.250 nan 0.000 0.446 46 Y N -1.712 118.314 120.300 -0.456 0.000 2.581 46 Y HA 0.710 5.261 4.550 0.002 0.000 0.345 46 Y C -1.377 174.077 175.900 -0.744 0.000 1.036 46 Y CA -1.242 56.532 58.100 -0.543 0.000 1.042 46 Y CB 1.224 39.244 38.460 -0.734 0.000 1.289 46 Y HN 0.463 nan 8.280 nan 0.000 0.471 47 Y N 0.500 120.681 120.300 -0.198 0.000 2.462 47 Y HA 0.422 4.973 4.550 0.001 0.000 0.346 47 Y C -0.468 175.348 175.900 -0.141 0.000 0.976 47 Y CA -1.148 56.832 58.100 -0.201 0.000 1.044 47 Y CB 2.274 40.653 38.460 -0.134 0.000 1.230 47 Y HN 0.723 nan 8.280 nan 0.000 0.455 48 E N 2.710 122.885 120.200 -0.041 0.000 2.145 48 E HA 0.407 4.759 4.350 0.003 0.000 0.270 48 E C -1.641 174.860 176.600 -0.165 0.000 0.906 48 E CA -0.909 55.347 56.400 -0.240 0.000 0.761 48 E CB 0.930 30.556 29.700 -0.123 0.000 1.116 48 E HN 0.568 nan 8.360 nan 0.000 0.408 49 L N 4.972 126.061 121.223 -0.223 0.000 2.410 49 L HA 0.040 4.381 4.340 0.003 0.000 0.273 49 L C 1.001 177.837 176.870 -0.056 0.000 1.144 49 L CA 0.390 55.161 54.840 -0.113 0.000 0.863 49 L CB 1.323 43.308 42.059 -0.123 0.000 1.140 49 L HN 0.623 nan 8.230 nan 0.000 0.463 50 V N 0.105 120.005 119.914 -0.023 0.000 3.635 50 V HA 0.295 4.417 4.120 0.003 0.000 0.266 50 V C 0.297 176.384 176.094 -0.012 0.000 1.316 50 V CA -0.107 62.203 62.300 0.017 0.000 1.060 50 V CB -0.128 31.709 31.823 0.025 0.000 0.820 50 V HN 0.788 nan 8.190 nan 0.000 0.447 51 Q N 0.523 120.304 119.800 -0.030 0.000 2.331 51 Q HA 0.626 4.967 4.340 0.003 0.000 0.272 51 Q C 0.134 176.109 176.000 -0.043 0.000 1.062 51 Q CA -0.246 55.538 55.803 -0.033 0.000 0.806 51 Q CB 2.194 30.920 28.738 -0.020 0.000 1.312 51 Q HN 0.504 nan 8.270 nan 0.000 0.431 52 G N 1.274 110.046 108.800 -0.046 0.000 2.614 52 G HA2 0.414 4.376 3.960 0.003 0.000 0.239 52 G HA3 0.414 4.376 3.960 0.003 0.000 0.239 52 G C -0.471 174.410 174.900 -0.032 0.000 1.240 52 G CA 0.226 45.299 45.100 -0.044 0.000 0.842 52 G HN 0.681 nan 8.290 nan 0.000 0.584 53 A N 0.579 123.382 122.820 -0.028 0.000 2.282 53 A HA 0.692 5.014 4.320 0.003 0.000 0.319 53 A C 0.121 177.695 177.584 -0.016 0.000 1.121 53 A CA -0.630 51.395 52.037 -0.020 0.000 0.836 53 A CB 0.909 19.899 19.000 -0.016 0.000 1.146 53 A HN 0.635 nan 8.150 nan 0.000 0.494 54 E N 1.267 121.460 120.200 -0.012 0.000 3.037 54 E HA 0.265 4.617 4.350 0.003 0.000 0.220 54 E C -1.352 175.244 176.600 -0.007 0.000 1.142 54 E CA -0.569 55.825 56.400 -0.010 0.000 0.888 54 E CB 0.819 30.513 29.700 -0.011 0.000 1.329 54 E HN 0.405 nan 8.360 nan 0.000 0.409 55 L N 3.238 124.458 121.223 -0.005 0.000 2.461 55 L HA 0.102 4.443 4.340 0.003 0.000 0.272 55 L C -0.698 176.170 176.870 -0.003 0.000 1.197 55 L CA -1.067 53.773 54.840 -0.001 0.000 0.836 55 L CB -0.012 42.049 42.059 0.003 0.000 1.105 55 L HN 0.358 nan 8.230 nan 0.000 0.477 56 P HA 0.058 nan 4.420 nan 0.000 0.252 56 P C 0.596 177.893 177.300 -0.005 0.000 1.218 56 P CA 0.328 63.427 63.100 -0.001 0.000 0.807 56 P CB 0.597 32.295 31.700 -0.003 0.000 1.072 57 E N 0.734 120.930 120.200 -0.007 0.000 2.150 57 E HA -0.061 4.291 4.350 0.003 0.000 0.193 57 E C 1.045 177.640 176.600 -0.009 0.000 0.985 57 E CA 0.995 57.389 56.400 -0.009 0.000 0.814 57 E CB -0.125 29.569 29.700 -0.009 0.000 0.752 57 E HN 0.232 nan 8.360 nan 0.000 0.466 58 K N 1.100 121.496 120.400 -0.007 0.000 2.450 58 K HA 0.228 4.550 4.320 0.003 0.000 0.257 58 K C -0.950 175.646 176.600 -0.007 0.000 0.953 58 K CA -0.464 55.818 56.287 -0.008 0.000 0.844 58 K CB 0.810 33.304 32.500 -0.009 0.000 1.103 58 K HN -0.176 nan 8.250 nan 0.000 0.429 59 K N 1.520 121.917 120.400 -0.006 0.000 2.138 59 K HA 0.319 4.641 4.320 0.003 0.000 0.251 59 K C 0.055 176.646 176.600 -0.014 0.000 1.015 59 K CA -0.604 55.679 56.287 -0.005 0.000 0.917 59 K CB 0.878 33.377 32.500 -0.001 0.000 1.021 59 K HN 0.635 nan 8.250 nan 0.000 0.485 60 A N 1.124 123.932 122.820 -0.020 0.000 2.406 60 A HA 0.113 4.434 4.320 0.003 0.000 0.243 60 A C -0.159 177.407 177.584 -0.030 0.000 1.082 60 A CA -0.029 51.990 52.037 -0.029 0.000 0.786 60 A CB 0.058 19.035 19.000 -0.039 0.000 1.029 60 A HN 0.612 nan 8.150 nan 0.000 0.495 61 T N 2.364 116.901 114.554 -0.028 0.000 2.817 61 T HA 0.499 4.850 4.350 0.003 0.000 0.293 61 T C -0.047 174.640 174.700 -0.021 0.000 0.964 61 T CA 0.106 62.194 62.100 -0.021 0.000 1.085 61 T CB 0.065 68.925 68.868 -0.014 0.000 0.921 61 T HN 0.405 nan 8.240 nan 0.000 0.502 62 L N 2.872 124.088 121.223 -0.013 0.000 2.334 62 L HA 0.649 4.991 4.340 0.003 0.000 0.272 62 L C 0.402 177.301 176.870 0.050 0.000 1.020 62 L CA -1.099 53.750 54.840 0.015 0.000 0.812 62 L CB 1.610 43.671 42.059 0.003 0.000 1.264 62 L HN 0.427 nan 8.230 nan 0.000 0.439 63 R N 1.732 122.264 120.500 0.052 0.000 2.360 63 R HA 0.247 4.589 4.340 0.003 0.000 0.318 63 R C -0.661 175.629 176.300 -0.017 0.000 0.950 63 R CA -0.512 55.594 56.100 0.010 0.000 0.837 63 R CB 1.336 31.616 30.300 -0.034 0.000 1.165 63 R HN 0.636 nan 8.270 nan 0.000 0.458 64 E N 5.009 125.199 120.200 -0.016 0.000 2.259 64 E HA 0.184 4.536 4.350 0.003 0.000 0.281 64 E C -0.924 175.464 176.600 -0.353 0.000 1.037 64 E CA -0.316 55.950 56.400 -0.223 0.000 0.854 64 E CB 0.675 30.359 29.700 -0.026 0.000 1.051 64 E HN 0.479 nan 8.360 nan 0.000 0.409 65 I N 3.444 123.638 120.570 -0.627 0.000 2.465 65 I HA 0.166 4.338 4.170 0.003 0.000 0.291 65 I C -0.300 175.567 176.117 -0.416 0.000 1.014 65 I CA -1.036 59.917 61.300 -0.579 0.000 1.093 65 I CB 1.868 39.254 38.000 -1.024 0.000 1.267 65 I HN 0.481 nan 8.210 nan 0.000 0.431 66 E N 4.894 125.004 120.200 -0.149 0.000 2.366 66 E HA 0.035 4.387 4.350 0.003 0.000 0.266 66 E C -1.226 175.517 176.600 0.238 0.000 1.015 66 E CA 0.214 56.630 56.400 0.027 0.000 0.906 66 E CB 0.401 30.129 29.700 0.046 0.000 0.979 66 E HN 0.298 nan 8.360 nan 0.000 0.443 67 F N 5.980 126.015 119.950 0.142 0.000 2.351 67 F HA 0.303 4.831 4.527 0.002 0.000 0.362 67 F C 0.450 176.326 175.800 0.126 0.000 1.131 67 F CA -0.899 57.254 58.000 0.255 0.000 1.187 67 F CB -0.004 39.165 39.000 0.281 0.000 1.434 67 F HN 0.562 nan 8.300 nan 0.000 0.553 68 K N 2.289 122.900 120.400 0.352 0.000 2.079 68 K HA 0.060 4.382 4.320 0.003 0.000 0.214 68 K C 1.040 177.648 176.600 0.014 0.000 1.024 68 K CA 0.624 56.986 56.287 0.125 0.000 0.948 68 K CB 0.392 32.963 32.500 0.118 0.000 0.830 68 K HN 0.288 nan 8.250 nan 0.000 0.452 69 E N -0.057 120.183 120.200 0.066 0.000 2.391 69 E HA 0.171 4.523 4.350 0.003 0.000 0.206 69 E C 0.061 176.691 176.600 0.050 0.000 0.851 69 E CA 0.327 56.726 56.400 -0.001 0.000 1.059 69 E CB 1.025 30.729 29.700 0.008 0.000 1.065 69 E HN 0.132 nan 8.360 nan 0.000 0.512 70 R N -0.166 120.431 120.500 0.162 0.000 2.626 70 R HA 0.650 4.992 4.340 0.003 0.000 0.274 70 R C -1.136 175.258 176.300 0.157 0.000 1.031 70 R CA -0.553 55.645 56.100 0.162 0.000 0.898 70 R CB 2.275 32.611 30.300 0.061 0.000 1.222 70 R HN -0.046 nan 8.270 nan 0.000 0.455 71 A N 3.550 126.342 122.820 -0.048 0.000 2.260 71 A HA 0.487 4.808 4.320 0.003 0.000 0.308 71 A C -0.338 177.101 177.584 -0.243 0.000 1.254 71 A CA -0.546 51.180 52.037 -0.519 0.000 0.874 71 A CB 0.320 18.631 19.000 -1.147 0.000 1.153 71 A HN 0.407 nan 8.150 nan 0.000 0.527 72 I N 3.730 124.262 120.570 -0.063 0.000 2.325 72 I HA 0.309 4.480 4.170 0.003 0.000 0.291 72 I C -0.453 175.597 176.117 -0.110 0.000 1.019 72 I CA -0.742 60.542 61.300 -0.025 0.000 1.302 72 I CB 0.500 38.532 38.000 0.052 0.000 1.401 72 I HN 0.376 nan 8.210 nan 0.000 0.485 73 L N 5.351 126.473 121.223 -0.168 0.000 2.325 73 L HA 0.507 4.849 4.340 0.003 0.000 0.278 73 L C 0.523 177.409 176.870 0.027 0.000 1.023 73 L CA -0.064 54.600 54.840 -0.295 0.000 0.811 73 L CB 1.611 43.475 42.059 -0.325 0.000 1.249 73 L HN 0.447 nan 8.230 nan 0.000 0.431 74 S N 0.891 116.700 115.700 0.183 0.000 2.525 74 S HA 0.765 5.237 4.470 0.003 0.000 0.290 74 S C 0.058 174.807 174.600 0.248 0.000 1.152 74 S CA -0.716 57.559 58.200 0.124 0.000 1.072 74 S CB 1.628 64.767 63.200 -0.103 0.000 1.027 74 S HN 0.780 nan 8.310 nan 0.000 0.500 75 A N 2.314 125.239 122.820 0.175 0.000 2.520 75 A HA 0.322 4.644 4.320 0.003 0.000 0.235 75 A C 0.671 178.392 177.584 0.227 0.000 1.065 75 A CA -0.022 52.094 52.037 0.132 0.000 0.764 75 A CB -0.722 18.294 19.000 0.028 0.000 1.002 75 A HN 1.082 nan 8.150 nan 0.000 0.502 76 N N -0.645 118.120 118.700 0.108 0.000 2.776 76 N HA -0.183 4.559 4.740 0.003 0.000 0.250 76 N C -0.837 174.641 175.510 -0.053 0.000 1.112 76 N CA 1.222 54.287 53.050 0.025 0.000 0.733 76 N CB -1.569 36.902 38.487 -0.026 0.000 1.097 76 N HN 0.847 nan 8.380 nan 0.000 0.558 77 H N -1.212 117.893 119.070 0.059 0.000 2.690 77 H HA 0.516 5.073 4.556 0.002 0.000 0.368 77 H C -0.410 174.888 175.328 -0.050 0.000 1.150 77 H CA -0.240 55.784 56.048 -0.039 0.000 1.174 77 H CB 1.556 31.273 29.762 -0.075 0.000 1.684 77 H HN -0.091 nan 8.280 nan 0.000 0.538 78 T N 2.491 116.967 114.554 -0.130 0.000 2.867 78 T HA 0.408 4.760 4.350 0.003 0.000 0.282 78 T C -0.967 173.525 174.700 -0.347 0.000 1.000 78 T CA -0.501 61.557 62.100 -0.070 0.000 1.042 78 T CB 0.311 69.151 68.868 -0.046 0.000 0.973 78 T HN 0.319 nan 8.240 nan 0.000 0.465 79 Y N 1.327 121.679 120.300 0.087 0.000 2.462 79 Y HA 0.566 5.115 4.550 -0.001 0.000 0.346 79 Y C -0.200 175.607 175.900 -0.155 0.000 0.976 79 Y CA -1.219 56.846 58.100 -0.058 0.000 1.044 79 Y CB 1.423 39.812 38.460 -0.119 0.000 1.230 79 Y HN 0.344 nan 8.280 nan 0.000 0.455 80 L N 4.030 125.189 121.223 -0.107 0.000 2.296 80 L HA 0.536 4.878 4.340 0.003 0.000 0.286 80 L C -1.292 175.472 176.870 -0.177 0.000 1.023 80 L CA -0.477 54.334 54.840 -0.047 0.000 0.812 80 L CB 0.810 42.886 42.059 0.027 0.000 1.223 80 L HN 0.485 nan 8.230 nan 0.000 0.421 81 F N 0.872 120.942 119.950 0.201 0.000 2.532 81 F HA 0.379 4.905 4.527 -0.003 0.000 0.321 81 F C 0.392 176.302 175.800 0.183 0.000 1.089 81 F CA -0.717 57.398 58.000 0.193 0.000 0.926 81 F CB 1.941 41.023 39.000 0.135 0.000 1.168 81 F HN 0.419 nan 8.300 nan 0.000 0.459 82 E N 1.433 121.886 120.200 0.422 0.000 2.283 82 E HA 0.383 4.735 4.350 0.003 0.000 0.278 82 E C -0.517 176.254 176.600 0.285 0.000 1.027 82 E CA -0.514 56.069 56.400 0.305 0.000 0.843 82 E CB 1.075 30.949 29.700 0.291 0.000 1.062 82 E HN 0.682 nan 8.360 nan 0.000 0.401 83 S N 2.663 118.500 115.700 0.230 0.000 2.603 83 S HA 0.052 4.524 4.470 0.003 0.000 0.268 83 S C 0.996 175.699 174.600 0.171 0.000 1.317 83 S CA -0.917 57.411 58.200 0.213 0.000 1.012 83 S CB 1.433 64.790 63.200 0.262 0.000 0.926 83 S HN 0.743 nan 8.310 nan 0.000 0.539 84 c N 1.227 119.910 118.600 0.139 0.000 2.476 84 c HA 0.090 4.662 4.570 0.003 0.000 0.278 84 c C 1.155 175.271 174.090 0.044 0.000 1.274 84 c CA 0.692 57.070 56.329 0.082 0.000 1.713 84 c CB -1.355 41.194 42.510 0.064 0.000 2.039 84 c HN 0.957 nan 8.230 nan 0.000 0.484 85 E N 1.207 121.431 120.200 0.039 0.000 2.398 85 E HA 0.210 4.562 4.350 0.003 0.000 0.263 85 E C -0.095 176.342 176.600 -0.272 0.000 1.046 85 E CA 0.434 56.741 56.400 -0.155 0.000 0.908 85 E CB 0.294 29.836 29.700 -0.264 0.000 0.963 85 E HN 0.491 nan 8.360 nan 0.000 0.431 86 E N 2.057 122.030 120.200 -0.378 0.000 2.199 86 E HA 0.374 4.726 4.350 0.003 0.000 0.269 86 E C -1.202 175.123 176.600 -0.459 0.000 0.899 86 E CA -0.606 55.651 56.400 -0.240 0.000 0.772 86 E CB 0.698 30.348 29.700 -0.085 0.000 1.155 86 E HN 0.284 nan 8.360 nan 0.000 0.408 87 F N 2.620 122.619 119.950 0.082 0.000 2.507 87 F HA 0.463 4.998 4.527 0.012 0.000 0.327 87 F C 0.570 176.397 175.800 0.044 0.000 1.068 87 F CA -0.695 57.358 58.000 0.089 0.000 0.965 87 F CB 1.615 40.717 39.000 0.170 0.000 1.192 87 F HN 0.456 nan 8.300 nan 0.000 0.476 91 A N 0.416 123.272 122.820 0.061 0.000 2.248 91 A HA -0.019 4.303 4.320 0.003 0.000 0.210 91 A C 1.023 178.637 177.584 0.050 0.000 1.174 91 A CA 1.773 53.844 52.037 0.057 0.000 0.750 91 A CB -0.616 18.412 19.000 0.046 0.000 0.780 91 A HN 0.623 nan 8.150 nan 0.000 0.478 92 D N -1.515 118.915 120.400 0.050 0.000 2.479 92 D HA 0.253 4.894 4.640 0.003 0.000 0.218 92 D C 0.027 176.359 176.300 0.054 0.000 1.177 92 D CA -0.059 53.968 54.000 0.044 0.000 0.830 92 D CB -0.097 40.724 40.800 0.035 0.000 1.014 92 D HN 0.352 nan 8.370 nan 0.000 0.503 93 L N 0.374 121.638 121.223 0.068 0.000 2.371 93 L HA 0.797 5.139 4.340 0.003 0.000 0.262 93 L C -0.703 176.207 176.870 0.065 0.000 1.006 93 L CA -0.986 53.907 54.840 0.088 0.000 0.818 93 L CB 2.234 44.377 42.059 0.139 0.000 1.354 93 L HN 0.030 nan 8.230 nan 0.000 0.415 94 A N 1.788 124.631 122.820 0.039 0.000 2.566 94 A HA 0.896 5.218 4.320 0.003 0.000 0.292 94 A C -1.612 175.900 177.584 -0.119 0.000 1.112 94 A CA -0.519 51.494 52.037 -0.040 0.000 0.707 94 A CB 2.197 21.172 19.000 -0.043 0.000 1.302 94 A HN 0.320 nan 8.150 nan 0.000 0.409 95 V N 1.202 120.969 119.914 -0.246 0.000 2.638 95 V HA 0.477 4.599 4.120 0.003 0.000 0.306 95 V C -1.032 174.864 176.094 -0.331 0.000 1.052 95 V CA -0.476 61.574 62.300 -0.418 0.000 0.885 95 V CB 1.542 32.965 31.823 -0.667 0.000 0.999 95 V HN 0.862 nan 8.190 nan 0.000 0.424 96 L N 6.365 127.415 121.223 -0.287 0.000 2.264 96 L HA 0.589 4.931 4.340 0.003 0.000 0.289 96 L C -0.349 176.396 176.870 -0.208 0.000 1.044 96 L CA 0.286 55.003 54.840 -0.204 0.000 0.807 96 L CB 0.803 42.775 42.059 -0.146 0.000 1.192 96 L HN 0.536 nan 8.230 nan 0.000 0.425 97 I N 5.358 125.827 120.570 -0.168 0.000 2.301 97 I HA 0.273 4.445 4.170 0.003 0.000 0.292 97 I C 0.455 176.576 176.117 0.006 0.000 1.046 97 I CA -0.240 61.002 61.300 -0.097 0.000 1.282 97 I CB 0.894 38.816 38.000 -0.130 0.000 1.409 97 I HN 0.742 nan 8.210 nan 0.000 0.484 98 T N 4.048 118.629 114.554 0.045 0.000 2.949 98 T HA 0.624 4.975 4.350 0.003 0.000 0.287 98 T C -0.588 174.182 174.700 0.117 0.000 1.034 98 T CA -0.855 61.283 62.100 0.063 0.000 1.018 98 T CB 2.090 70.963 68.868 0.009 0.000 1.135 98 T HN 0.274 nan 8.240 nan 0.000 0.532 99 L N 1.062 122.307 121.223 0.037 0.000 2.334 99 L HA 0.515 4.857 4.340 0.003 0.000 0.277 99 L C 0.186 177.038 176.870 -0.030 0.000 1.075 99 L CA -0.415 54.364 54.840 -0.101 0.000 0.804 99 L CB 0.772 42.767 42.059 -0.107 0.000 1.174 99 L HN 0.705 nan 8.230 nan 0.000 0.438 100 K N 1.745 122.096 120.400 -0.083 0.000 2.436 100 K HA 0.042 4.364 4.320 0.003 0.000 0.275 100 K C 1.254 177.837 176.600 -0.028 0.000 0.999 100 K CA 0.694 56.956 56.287 -0.042 0.000 0.980 100 K CB 0.705 33.149 32.500 -0.093 0.000 0.919 100 K HN 0.826 nan 8.250 nan 0.000 0.484 101 S N 1.342 117.040 115.700 -0.004 0.000 2.442 101 S HA -0.145 4.327 4.470 0.003 0.000 0.236 101 S C 1.578 176.182 174.600 0.006 0.000 1.007 101 S CA 1.582 59.788 58.200 0.010 0.000 0.965 101 S CB -0.184 63.025 63.200 0.016 0.000 0.773 101 S HN 0.629 nan 8.310 nan 0.000 0.504 102 T N 2.419 116.964 114.554 -0.016 0.000 2.746 102 T HA 0.077 4.428 4.350 0.003 0.000 0.267 102 T C 1.548 176.263 174.700 0.026 0.000 1.039 102 T CA 1.428 63.523 62.100 -0.010 0.000 1.142 102 T CB -0.418 68.425 68.868 -0.041 0.000 0.866 102 T HN 0.255 nan 8.240 nan 0.000 0.444 103 L N 0.806 122.030 121.223 0.002 0.000 2.109 103 L HA 0.153 4.495 4.340 0.003 0.000 0.207 103 L C 2.739 179.735 176.870 0.210 0.000 1.086 103 L CA 1.232 56.120 54.840 0.080 0.000 0.760 103 L CB -0.885 41.110 42.059 -0.107 0.000 0.910 103 L HN 0.199 nan 8.230 nan 0.000 0.437 104 A N 0.582 123.462 122.820 0.100 0.000 1.877 104 A HA -0.225 4.097 4.320 0.003 0.000 0.216 104 A C 2.287 179.927 177.584 0.093 0.000 1.186 104 A CA 1.882 53.977 52.037 0.097 0.000 0.620 104 A CB -0.593 18.439 19.000 0.054 0.000 0.822 104 A HN 0.543 nan 8.150 nan 0.000 0.443 105 R N -1.005 119.537 120.500 0.071 0.000 2.323 105 R HA 0.124 4.465 4.340 0.003 0.000 0.198 105 R C 0.294 176.624 176.300 0.049 0.000 0.988 105 R CA 1.013 57.143 56.100 0.050 0.000 1.041 105 R CB -0.307 30.010 30.300 0.029 0.000 0.926 105 R HN 0.343 nan 8.270 nan 0.000 0.476 106 N N 0.656 119.416 118.700 0.100 0.000 2.238 106 N HA 0.084 4.826 4.740 0.003 0.000 0.222 106 N C 0.049 175.552 175.510 -0.012 0.000 1.133 106 N CA 0.743 53.845 53.050 0.087 0.000 0.854 106 N CB 1.495 40.096 38.487 0.189 0.000 1.041 106 N HN 0.540 nan 8.380 nan 0.000 0.510 107 G N 0.788 109.585 108.800 -0.004 0.000 2.142 107 G HA2 -0.233 3.728 3.960 0.003 0.000 0.225 107 G HA3 -0.233 3.728 3.960 0.003 0.000 0.225 107 G C -0.448 174.237 174.900 -0.359 0.000 1.015 107 G CA -0.350 44.701 45.100 -0.081 0.000 0.716 107 G HN 0.214 nan 8.290 nan 0.000 0.508 108 F N -0.605 119.399 119.950 0.089 0.000 2.522 108 F HA 0.804 5.328 4.527 -0.006 0.000 0.324 108 F C 0.546 176.375 175.800 0.049 0.000 1.077 108 F CA -1.106 56.936 58.000 0.070 0.000 0.944 108 F CB 1.810 40.831 39.000 0.034 0.000 1.175 108 F HN -0.015 nan 8.300 nan 0.000 0.468 109 L N 2.349 123.709 121.223 0.229 0.000 2.354 109 L HA 0.949 5.290 4.340 0.003 0.000 0.269 109 L C -0.709 176.254 176.870 0.154 0.000 1.005 109 L CA -0.932 53.995 54.840 0.144 0.000 0.819 109 L CB 2.086 44.200 42.059 0.092 0.000 1.311 109 L HN 0.776 nan 8.230 nan 0.000 0.423 110 A N 2.686 125.574 122.820 0.114 0.000 2.540 110 A HA 0.819 5.140 4.320 0.003 0.000 0.297 110 A C -2.811 174.828 177.584 0.091 0.000 1.056 110 A CA -0.853 51.262 52.037 0.130 0.000 0.700 110 A CB 1.508 20.609 19.000 0.168 0.000 1.280 110 A HN 0.457 nan 8.150 nan 0.000 0.398 111 P HA 0.597 nan 4.420 nan 0.000 0.281 111 P C -2.833 174.489 177.300 0.037 0.000 1.264 111 P CA -1.323 61.803 63.100 0.043 0.000 0.824 111 P CB 0.582 32.298 31.700 0.027 0.000 1.092 112 P HA 0.169 nan 4.420 nan 0.000 0.281 112 P C -0.462 176.820 177.300 -0.031 0.000 1.252 112 P CA 0.191 63.289 63.100 -0.003 0.000 0.778 112 P CB 0.681 32.373 31.700 -0.012 0.000 0.895 113 T N -0.629 113.889 114.554 -0.060 0.000 2.865 113 T HA 0.648 5.000 4.350 0.003 0.000 0.294 113 T C -0.603 174.005 174.700 -0.152 0.000 1.119 113 T CA -0.726 61.312 62.100 -0.104 0.000 1.007 113 T CB 1.219 70.010 68.868 -0.128 0.000 1.225 113 T HN 0.152 nan 8.240 nan 0.000 0.515 114 V N 0.911 120.712 119.914 -0.188 0.000 2.823 114 V HA 0.558 4.680 4.120 0.003 0.000 0.312 114 V C -0.588 175.309 176.094 -0.328 0.000 1.072 114 V CA -1.084 61.080 62.300 -0.228 0.000 0.937 114 V CB 1.964 33.689 31.823 -0.163 0.000 1.013 114 V HN 0.885 nan 8.190 nan 0.000 0.430 115 I N 3.201 123.544 120.570 -0.378 0.000 2.330 115 I HA 0.355 4.527 4.170 0.003 0.000 0.289 115 I C -0.316 175.617 176.117 -0.308 0.000 1.001 115 I CA -0.423 60.586 61.300 -0.485 0.000 1.193 115 I CB 1.148 38.802 38.000 -0.576 0.000 1.345 115 I HN 0.590 nan 8.210 nan 0.000 0.461 116 D N 5.080 125.310 120.400 -0.282 0.000 2.354 116 D HA 0.319 4.961 4.640 0.003 0.000 0.247 116 D C 0.204 176.517 176.300 0.022 0.000 1.138 116 D CA -0.289 53.653 54.000 -0.096 0.000 0.958 116 D CB 1.478 42.260 40.800 -0.031 0.000 1.144 116 D HN 0.539 nan 8.370 nan 0.000 0.458 117 A N -0.045 122.813 122.820 0.065 0.000 2.520 117 A HA 0.442 4.764 4.320 0.003 0.000 0.245 117 A C 1.328 179.009 177.584 0.160 0.000 1.072 117 A CA 0.665 52.761 52.037 0.100 0.000 0.761 117 A CB -0.081 18.966 19.000 0.079 0.000 1.004 117 A HN 0.804 nan 8.150 nan 0.000 0.499 118 G N 0.409 109.307 108.800 0.164 0.000 2.217 118 G HA2 -0.273 3.689 3.960 0.003 0.000 0.246 118 G HA3 -0.273 3.689 3.960 0.003 0.000 0.246 118 G C 0.213 175.261 174.900 0.247 0.000 0.990 118 G CA 0.461 45.671 45.100 0.183 0.000 0.627 118 G HN 1.523 nan 8.290 nan 0.000 0.522 119 Y N 2.478 122.855 120.300 0.128 0.000 2.511 119 Y HA 0.522 5.079 4.550 0.013 0.000 0.332 119 Y C 0.551 176.525 175.900 0.123 0.000 1.177 119 Y CA 0.313 58.471 58.100 0.097 0.000 1.422 119 Y CB 0.546 38.914 38.460 -0.154 0.000 1.271 119 Y HN 0.182 nan 8.280 nan 0.000 0.550 120 K N 4.421 124.453 120.400 -0.614 0.000 2.378 120 K HA 0.697 5.019 4.320 0.003 0.000 0.252 120 K C -0.446 175.796 176.600 -0.597 0.000 0.931 120 K CA -0.387 55.667 56.287 -0.387 0.000 0.794 120 K CB 1.884 34.290 32.500 -0.157 0.000 1.181 120 K HN 1.026 nan 8.250 nan 0.000 0.425 121 G N 1.862 110.541 108.800 -0.201 0.000 2.408 121 G HA2 -0.138 3.824 3.960 0.003 0.000 0.682 121 G HA3 -0.138 3.824 3.960 0.003 0.000 0.682 121 G C -1.240 173.800 174.900 0.233 0.000 1.303 121 G CA -1.062 44.012 45.100 -0.044 0.000 0.966 121 G HN 0.439 nan 8.290 nan 0.000 0.560 122 K N -0.912 119.627 120.400 0.233 0.000 2.120 122 K HA 0.594 4.916 4.320 0.003 0.000 0.245 122 K C 0.779 177.626 176.600 0.411 0.000 1.024 122 K CA -0.027 56.452 56.287 0.320 0.000 0.906 122 K CB 1.184 33.805 32.500 0.201 0.000 1.051 122 K HN 1.115 nan 8.250 nan 0.000 0.491 123 V N -1.551 118.573 119.914 0.350 0.000 2.881 123 V HA 0.467 4.588 4.120 0.003 0.000 0.316 123 V C -0.701 175.449 176.094 0.094 0.000 1.070 123 V CA -1.067 61.324 62.300 0.152 0.000 0.976 123 V CB 1.819 33.620 31.823 -0.036 0.000 1.038 123 V HN 0.611 nan 8.190 nan 0.000 0.446 124 N N 1.770 120.465 118.700 -0.008 0.000 2.443 124 N HA 0.560 5.301 4.740 0.003 0.000 0.269 124 N C -0.690 174.789 175.510 -0.051 0.000 0.985 124 N CA -0.204 52.854 53.050 0.013 0.000 0.921 124 N CB 2.121 40.598 38.487 -0.016 0.000 1.195 124 N HN 0.915 nan 8.380 nan 0.000 0.492 125 V N -0.607 119.315 119.914 0.013 0.000 2.547 125 V HA 0.893 5.015 4.120 0.003 0.000 0.299 125 V C 0.198 176.367 176.094 0.126 0.000 1.040 125 V CA -1.081 61.203 62.300 -0.026 0.000 0.913 125 V CB 1.403 33.081 31.823 -0.241 0.000 0.992 125 V HN 0.607 nan 8.190 nan 0.000 0.449 126 A N 5.625 128.512 122.820 0.112 0.000 2.249 126 A HA 0.839 5.160 4.320 0.003 0.000 0.314 126 A C -0.419 177.321 177.584 0.260 0.000 1.290 126 A CA -0.557 51.576 52.037 0.160 0.000 0.893 126 A CB 0.045 19.088 19.000 0.072 0.000 1.165 126 A HN 0.874 nan 8.150 nan 0.000 0.530 127 I N 2.192 122.979 120.570 0.360 0.000 2.433 127 I HA 0.332 4.504 4.170 0.003 0.000 0.292 127 I C -0.151 176.210 176.117 0.407 0.000 1.001 127 I CA -0.271 61.264 61.300 0.393 0.000 1.119 127 I CB 2.406 40.680 38.000 0.457 0.000 1.289 127 I HN 0.508 nan 8.210 nan 0.000 0.438 128 T N 5.123 119.873 114.554 0.328 0.000 2.794 128 T HA 0.572 4.923 4.350 0.003 0.000 0.280 128 T C -0.052 174.831 174.700 0.306 0.000 0.987 128 T CA -0.502 61.773 62.100 0.290 0.000 0.993 128 T CB 1.513 70.473 68.868 0.153 0.000 0.939 128 T HN 0.647 nan 8.240 nan 0.000 0.449 129 A N 2.894 125.911 122.820 0.329 0.000 2.289 129 A HA 0.522 4.844 4.320 0.003 0.000 0.298 129 A C 1.155 178.745 177.584 0.009 0.000 1.208 129 A CA -0.572 51.570 52.037 0.175 0.000 0.845 129 A CB 0.312 19.465 19.000 0.255 0.000 1.125 129 A HN 0.744 nan 8.150 nan 0.000 0.517 130 V N 2.304 122.122 119.914 -0.159 0.000 2.951 130 V HA 0.004 4.125 4.120 0.003 0.000 0.255 130 V C 0.044 175.769 176.094 -0.615 0.000 1.088 130 V CA 1.335 63.415 62.300 -0.367 0.000 1.109 130 V CB -1.246 30.305 31.823 -0.453 0.000 0.724 130 V HN 0.761 nan 8.190 nan 0.000 0.471 131 Y N -1.324 118.898 120.300 -0.130 0.000 2.605 131 Y HA 0.483 5.033 4.550 0.000 0.000 0.343 131 Y C 0.263 176.131 175.900 -0.055 0.000 1.036 131 Y CA -1.570 56.475 58.100 -0.090 0.000 1.065 131 Y CB 0.670 39.051 38.460 -0.132 0.000 1.288 131 Y HN -0.144 nan 8.280 nan 0.000 0.481 132 N N 1.555 120.348 118.700 0.154 0.000 2.468 132 N HA 0.279 5.021 4.740 0.003 0.000 0.265 132 N C -0.568 174.994 175.510 0.086 0.000 1.199 132 N CA 0.163 53.273 53.050 0.100 0.000 0.928 132 N CB 0.755 39.290 38.487 0.080 0.000 1.059 132 N HN 0.782 nan 8.380 nan 0.000 0.467 133 S N -0.137 115.612 115.700 0.081 0.000 2.757 133 S HA 0.767 5.239 4.470 0.003 0.000 0.285 133 S C -0.923 173.745 174.600 0.114 0.000 1.196 133 S CA -0.916 57.348 58.200 0.107 0.000 0.856 133 S CB 1.384 64.656 63.200 0.121 0.000 1.212 133 S HN 0.526 nan 8.310 nan 0.000 0.516 134 S N -0.395 115.400 115.700 0.158 0.000 2.550 134 S HA 0.759 5.231 4.470 0.003 0.000 0.270 134 S C -1.707 172.891 174.600 -0.003 0.000 1.145 134 S CA -0.967 57.262 58.200 0.049 0.000 0.852 134 S CB 0.936 64.146 63.200 0.016 0.000 1.119 134 S HN 0.848 nan 8.310 nan 0.000 0.465 135 L N 1.527 122.671 121.223 -0.132 0.000 2.386 135 L HA 0.595 4.936 4.340 0.003 0.000 0.271 135 L C -0.253 176.539 176.870 -0.130 0.000 0.993 135 L CA -0.817 53.883 54.840 -0.233 0.000 0.819 135 L CB 2.202 43.982 42.059 -0.466 0.000 1.294 135 L HN 0.787 nan 8.230 nan 0.000 0.414 136 K N 3.110 123.447 120.400 -0.105 0.000 2.249 136 K HA 0.185 4.507 4.320 0.003 0.000 0.280 136 K C -0.144 176.424 176.600 -0.053 0.000 1.033 136 K CA -0.526 55.730 56.287 -0.052 0.000 0.946 136 K CB 1.024 33.483 32.500 -0.068 0.000 1.005 136 K HN 0.458 nan 8.250 nan 0.000 0.469 137 K N 2.699 123.051 120.400 -0.080 0.000 2.448 137 K HA 0.117 4.439 4.320 0.003 0.000 0.278 137 K C 0.007 176.459 176.600 -0.246 0.000 1.009 137 K CA 1.066 57.137 56.287 -0.361 0.000 0.995 137 K CB 0.138 32.112 32.500 -0.876 0.000 0.917 137 K HN 0.878 nan 8.250 nan 0.000 0.481 141 T N -1.347 113.182 114.554 -0.041 0.000 2.989 141 T HA 0.387 4.739 4.350 0.003 0.000 0.250 141 T C 0.533 175.128 174.700 -0.175 0.000 0.981 141 T CA 0.887 62.916 62.100 -0.118 0.000 0.980 141 T CB -0.162 68.651 68.868 -0.092 0.000 1.133 141 T HN 0.722 nan 8.240 nan 0.000 0.489 142 H N 0.149 119.220 119.070 0.003 0.000 2.670 142 H HA 0.628 5.176 4.556 -0.014 0.000 0.361 142 H C -1.132 174.267 175.328 0.118 0.000 1.169 142 H CA -0.830 55.251 56.048 0.055 0.000 1.198 142 H CB 1.266 31.062 29.762 0.057 0.000 1.700 142 H HN 0.355 nan 8.280 nan 0.000 0.542 143 H N 2.096 121.239 119.070 0.122 0.000 2.638 143 H HA 0.351 4.911 4.556 0.006 0.000 0.317 143 H C -0.952 174.423 175.328 0.079 0.000 1.006 143 H CA -0.775 55.324 56.048 0.085 0.000 1.222 143 H CB 0.559 30.348 29.762 0.044 0.000 1.419 143 H HN 0.351 nan 8.280 nan 0.000 0.489 144 L N 6.447 127.809 121.223 0.232 0.000 2.290 144 L HA 0.250 4.591 4.340 0.003 0.000 0.284 144 L C -0.564 176.204 176.870 -0.170 0.000 1.078 144 L CA -0.726 54.081 54.840 -0.054 0.000 0.815 144 L CB 0.920 42.945 42.059 -0.058 0.000 1.162 144 L HN 0.535 nan 8.230 nan 0.000 0.435 145 I N 3.519 123.899 120.570 -0.317 0.000 2.339 145 I HA 0.311 4.483 4.170 0.003 0.000 0.290 145 I C -0.322 175.636 176.117 -0.264 0.000 0.994 145 I CA 0.041 61.221 61.300 -0.199 0.000 1.191 145 I CB 1.023 38.909 38.000 -0.190 0.000 1.343 145 I HN 0.209 nan 8.210 nan 0.000 0.458 146 F N 6.732 126.671 119.950 -0.018 0.000 2.411 146 F HA 0.474 5.012 4.527 0.018 0.000 0.355 146 F C -0.266 175.525 175.800 -0.015 0.000 1.117 146 F CA -0.624 57.369 58.000 -0.012 0.000 1.139 146 F CB 0.737 39.742 39.000 0.009 0.000 1.120 146 F HN 0.115 nan 8.300 nan 0.000 0.493 147 L N 4.341 125.619 121.223 0.091 0.000 2.317 147 L HA 0.427 4.769 4.340 0.003 0.000 0.281 147 L C -0.282 176.628 176.870 0.068 0.000 1.024 147 L CA -1.022 53.851 54.840 0.055 0.000 0.810 147 L CB 1.576 43.635 42.059 0.001 0.000 1.240 147 L HN 0.446 nan 8.230 nan 0.000 0.427 148 K N 2.925 123.359 120.400 0.056 0.000 2.183 148 K HA 0.526 4.848 4.320 0.003 0.000 0.274 148 K C -0.932 175.688 176.600 0.033 0.000 1.009 148 K CA -0.929 55.387 56.287 0.049 0.000 0.888 148 K CB 1.297 33.823 32.500 0.042 0.000 1.078 148 K HN 0.208 nan 8.250 nan 0.000 0.459 149 L N 3.350 124.592 121.223 0.032 0.000 2.417 149 L HA -0.039 4.303 4.340 0.003 0.000 0.268 149 L C 1.696 178.579 176.870 0.022 0.000 1.158 149 L CA 0.401 55.256 54.840 0.025 0.000 0.819 149 L CB 0.425 42.500 42.059 0.027 0.000 1.112 149 L HN 0.730 nan 8.230 nan 0.000 0.458 150 D N 0.996 121.406 120.400 0.018 0.000 2.263 150 D HA -0.142 4.500 4.640 0.003 0.000 0.208 150 D C -0.117 176.193 176.300 0.016 0.000 0.971 150 D CA 1.255 55.264 54.000 0.015 0.000 0.867 150 D CB 0.290 41.097 40.800 0.013 0.000 0.929 150 D HN 0.523 nan 8.370 nan 0.000 0.492 151 K N -0.425 119.985 120.400 0.017 0.000 2.568 151 K HA 0.420 4.742 4.320 0.003 0.000 0.273 151 K C -2.990 173.623 176.600 0.021 0.000 0.951 151 K CA -1.879 54.419 56.287 0.017 0.000 0.854 151 K CB 2.270 34.779 32.500 0.015 0.000 1.424 151 K HN -0.253 nan 8.250 nan 0.000 0.427 152 P HA -0.053 nan 4.420 nan 0.000 0.263 152 P C -0.470 176.845 177.300 0.026 0.000 1.195 152 P CA 0.153 63.268 63.100 0.025 0.000 0.762 152 P CB 0.509 32.222 31.700 0.023 0.000 0.799 153 T N 2.281 116.854 114.554 0.032 0.000 2.928 153 T HA -0.013 4.339 4.350 0.003 0.000 0.305 153 T C 1.112 175.831 174.700 0.030 0.000 1.035 153 T CA 0.107 62.227 62.100 0.033 0.000 1.145 153 T CB 0.097 68.990 68.868 0.042 0.000 0.963 153 T HN 0.396 nan 8.240 nan 0.000 0.545 154 E N 2.776 122.991 120.200 0.025 0.000 2.481 154 E HA 0.047 4.398 4.350 0.003 0.000 0.195 154 E C 0.855 177.468 176.600 0.022 0.000 1.047 154 E CA 0.212 56.624 56.400 0.020 0.000 0.867 154 E CB 0.345 30.054 29.700 0.015 0.000 0.858 154 E HN 0.396 nan 8.360 nan 0.000 0.513 155 R N 1.374 121.892 120.500 0.029 0.000 2.472 155 R HA 0.266 4.607 4.340 0.003 0.000 0.294 155 R C -0.992 175.340 176.300 0.053 0.000 1.243 155 R CA -0.290 55.829 56.100 0.031 0.000 1.023 155 R CB 0.388 30.704 30.300 0.026 0.000 1.157 155 R HN -0.035 nan 8.270 nan 0.000 0.530 156 L N 3.169 124.425 121.223 0.055 0.000 2.439 156 L HA 0.294 4.635 4.340 0.003 0.000 0.261 156 L C 0.190 177.128 176.870 0.114 0.000 1.153 156 L CA -0.825 54.071 54.840 0.093 0.000 0.808 156 L CB 0.337 42.442 42.059 0.078 0.000 1.126 156 L HN 0.477 nan 8.230 nan 0.000 0.460 157 Y N 3.131 123.474 120.300 0.072 0.000 2.497 157 Y HA 0.001 4.556 4.550 0.008 0.000 0.334 157 Y C 0.815 176.762 175.900 0.079 0.000 1.199 157 Y CA -0.033 58.124 58.100 0.096 0.000 1.425 157 Y CB 0.372 38.936 38.460 0.174 0.000 1.291 157 Y HN 0.698 nan 8.280 nan 0.000 0.562 158 N N 2.486 120.732 118.700 -0.757 0.000 2.228 158 N HA 0.094 4.836 4.740 0.003 0.000 0.237 158 N C 0.067 175.203 175.510 -0.622 0.000 1.382 158 N CA 0.200 52.959 53.050 -0.484 0.000 0.787 158 N CB -0.463 37.894 38.487 -0.216 0.000 1.320 158 N HN 0.759 nan 8.380 nan 0.000 0.507 159 G N 1.962 109.988 108.800 -1.291 0.000 2.611 159 G HA2 0.094 4.055 3.960 0.003 0.000 0.273 159 G HA3 0.094 4.055 3.960 0.003 0.000 0.273 159 G C 0.949 175.723 174.900 -0.211 0.000 1.305 159 G CA -0.200 44.528 45.100 -0.620 0.000 1.010 159 G HN 0.368 nan 8.290 nan 0.000 0.509 160 K N -1.636 118.664 120.400 -0.168 0.000 2.442 160 K HA -0.054 4.268 4.320 0.003 0.000 0.198 160 K C 0.921 177.458 176.600 -0.104 0.000 1.044 160 K CA 1.316 57.482 56.287 -0.201 0.000 0.948 160 K CB -0.134 32.147 32.500 -0.364 0.000 0.762 160 K HN 0.456 nan 8.250 nan 0.000 0.472 161 Y N 1.149 121.638 120.300 0.316 0.000 2.458 161 Y HA 0.177 4.731 4.550 0.007 0.000 0.256 161 Y C 0.482 176.645 175.900 0.438 0.000 1.159 161 Y CA -0.914 57.385 58.100 0.331 0.000 1.261 161 Y CB -0.185 38.446 38.460 0.285 0.000 1.119 161 Y HN 0.103 nan 8.280 nan 0.000 0.524 162 Q N 0.941 121.098 119.800 0.596 0.000 2.283 162 Q HA 0.297 4.639 4.340 0.003 0.000 0.301 162 Q C 1.334 177.412 176.000 0.131 0.000 1.063 162 Q CA 1.545 57.566 55.803 0.364 0.000 0.952 162 Q CB 0.196 29.059 28.738 0.208 0.000 1.166 162 Q HN 0.640 nan 8.270 nan 0.000 0.381 163 G N 2.304 111.069 108.800 -0.058 0.000 2.195 163 G HA2 -0.155 3.807 3.960 0.003 0.000 0.246 163 G HA3 -0.155 3.807 3.960 0.003 0.000 0.246 163 G C 0.671 175.598 174.900 0.044 0.000 0.984 163 G CA 0.224 45.309 45.100 -0.025 0.000 0.633 163 G HN 1.864 nan 8.290 nan 0.000 0.525 164 G N -0.693 108.193 108.800 0.144 0.000 2.167 164 G HA2 -0.063 3.898 3.960 0.003 0.000 0.194 164 G HA3 -0.063 3.898 3.960 0.003 0.000 0.194 164 G C 0.164 175.185 174.900 0.202 0.000 1.027 164 G CA 0.034 45.269 45.100 0.224 0.000 0.717 164 G HN 1.164 nan 8.290 nan 0.000 0.501 165 I N 0.894 121.613 120.570 0.248 0.000 2.668 165 I HA 0.071 4.243 4.170 0.003 0.000 0.285 165 I C 1.962 178.200 176.117 0.201 0.000 1.168 165 I CA -0.344 61.091 61.300 0.226 0.000 1.424 165 I CB 0.675 38.840 38.000 0.274 0.000 1.377 165 I HN 0.196 nan 8.210 nan 0.000 0.560 166 L N 8.311 129.591 121.223 0.095 0.000 1.971 166 L HA -0.003 4.339 4.340 0.003 0.000 0.215 166 L C 0.743 177.607 176.870 -0.010 0.000 1.072 166 L CA 2.139 56.974 54.840 -0.008 0.000 0.758 166 L CB 0.044 42.019 42.059 -0.141 0.000 0.889 166 L HN 0.660 nan 8.230 nan 0.000 0.433 167 I N 0.000 120.622 120.570 0.086 0.000 2.984 167 I HA 0.000 4.172 4.170 0.003 0.000 0.288 167 I CA 0.000 61.409 61.300 0.181 0.000 1.566 167 I CB 0.000 38.003 38.000 0.005 0.000 1.214 167 I HN 0.000 nan 8.210 nan 0.000 0.494