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 3dak_1_B DATA FIRST_RESID 6 DATA SEQUENCE SALPWSINRD DYELQEVIGS GATAVVQAAY CAPKKEKVAI KRINLEKCQT DATA SEQUENCE SMDELLKEIQ AMSQCHHPNI VSYYTSFVVK DELWLVMKLL SGGSVLDIIK DATA SEQUENCE HIVAKGEHKS GVLDESTIAT ILREVLEGLE YLHKNGQIHR DVKAGNILLG DATA SEQUENCE EDGSVQIADF GVSAFLATGG DXXXXXXXXX XXXTPCWMAP EVMEQVRGYD DATA SEQUENCE FKADIWSFGI TAIELATGAA PYHKYPPMKV LMLTLQNDPP SLETGVQDKE DATA SEQUENCE MLKKYGKSFR KMISLCLQKD PEKRPTAAEL LRHKFFQKAK 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.515 174.600 -0.141 0.000 1.055 6 S CA 0.000 58.129 58.200 -0.119 0.000 1.107 6 S CB 0.000 63.165 63.200 -0.058 0.000 0.593 7 A N 2.298 125.062 122.820 -0.093 0.000 4.368 7 A HA -0.302 4.018 4.320 0.000 0.000 0.362 7 A C 0.620 178.148 177.584 -0.094 0.000 2.036 7 A CA 2.171 54.159 52.037 -0.083 0.000 0.807 7 A CB -2.229 16.723 19.000 -0.080 0.000 1.408 7 A HN 0.614 nan 8.150 nan 0.000 0.477 8 L N 1.708 122.852 121.223 -0.133 0.000 2.476 8 L HA 0.303 4.644 4.340 0.000 0.000 0.255 8 L C -1.480 175.311 176.870 -0.132 0.000 1.218 8 L CA -1.405 53.362 54.840 -0.123 0.000 0.819 8 L CB -0.217 41.759 42.059 -0.137 0.000 1.119 8 L HN 0.545 nan 8.230 nan 0.000 0.485 9 P HA -0.051 nan 4.420 nan 0.000 0.272 9 P C -1.223 176.064 177.300 -0.022 0.000 1.230 9 P CA -0.376 62.740 63.100 0.026 0.000 0.788 9 P CB 0.351 32.093 31.700 0.070 0.000 0.949 10 W N 0.623 121.926 121.300 0.006 0.000 2.210 10 W HA 0.147 4.807 4.660 0.000 0.000 0.330 10 W C 1.375 177.954 176.519 0.099 0.000 1.334 10 W CA 0.593 57.963 57.345 0.043 0.000 1.227 10 W CB 0.064 29.571 29.460 0.078 0.000 1.178 10 W HN 0.246 nan 8.180 nan 0.000 0.560 11 S N 4.377 120.242 115.700 0.276 0.000 2.537 11 S HA 0.056 4.527 4.470 0.000 0.000 0.286 11 S C 0.868 175.654 174.600 0.310 0.000 1.299 11 S CA -0.463 57.847 58.200 0.183 0.000 1.067 11 S CB -0.020 63.180 63.200 -0.001 0.000 0.864 11 S HN 0.463 nan 8.310 nan 0.000 0.494 12 I N 2.032 122.641 120.570 0.066 0.000 3.928 12 I HA 0.376 4.547 4.170 0.000 0.000 0.335 12 I C 0.430 176.174 176.117 -0.622 0.000 1.325 12 I CA -0.496 60.686 61.300 -0.196 0.000 1.107 12 I CB -0.163 37.846 38.000 0.014 0.000 1.014 12 I HN 0.343 nan 8.210 nan 0.000 0.400 13 N N 3.002 121.506 118.700 -0.326 0.000 2.408 13 N HA 0.085 4.826 4.740 0.000 0.000 0.257 13 N C 1.138 176.498 175.510 -0.250 0.000 1.064 13 N CA -0.002 52.871 53.050 -0.294 0.000 0.952 13 N CB 0.933 39.336 38.487 -0.140 0.000 1.093 13 N HN 0.233 nan 8.380 nan 0.000 0.490 14 R N 3.093 123.379 120.500 -0.357 0.000 2.117 14 R HA -0.139 4.202 4.340 0.000 0.000 0.243 14 R C -0.194 176.249 176.300 0.239 0.000 1.143 14 R CA 1.446 57.527 56.100 -0.031 0.000 0.968 14 R CB -0.009 30.198 30.300 -0.155 0.000 0.863 14 R HN 0.623 nan 8.270 nan 0.000 0.444 15 D N 0.526 120.974 120.400 0.080 0.000 2.371 15 D HA -0.081 4.559 4.640 0.000 0.000 0.221 15 D C 0.625 176.956 176.300 0.052 0.000 0.986 15 D CA 0.557 54.607 54.000 0.084 0.000 0.899 15 D CB -0.072 40.741 40.800 0.022 0.000 0.902 15 D HN 0.267 nan 8.370 nan 0.000 0.530 16 D N -0.441 119.951 120.400 -0.013 0.000 2.349 16 D HA -0.040 4.600 4.640 0.000 0.000 0.224 16 D C -0.263 175.800 176.300 -0.396 0.000 1.029 16 D CA 0.312 54.159 54.000 -0.256 0.000 0.879 16 D CB 0.282 40.826 40.800 -0.426 0.000 0.906 16 D HN 0.295 nan 8.370 nan 0.000 0.528 17 Y N 0.774 121.190 120.300 0.193 0.000 2.326 17 Y HA 0.229 4.779 4.550 0.000 0.000 0.331 17 Y C 0.329 176.378 175.900 0.249 0.000 0.962 17 Y CA -0.897 57.357 58.100 0.256 0.000 1.167 17 Y CB 1.368 40.073 38.460 0.409 0.000 1.148 17 Y HN -0.275 nan 8.280 nan 0.000 0.463 18 E N 5.039 125.437 120.200 0.330 0.000 2.089 18 E HA 0.269 4.619 4.350 0.000 0.000 0.284 18 E C -0.930 175.814 176.600 0.239 0.000 1.023 18 E CA -0.417 56.142 56.400 0.266 0.000 0.819 18 E CB 0.615 30.453 29.700 0.230 0.000 1.076 18 E HN 0.719 nan 8.360 nan 0.000 0.396 19 L N 4.437 125.780 121.223 0.199 0.000 2.499 19 L HA -0.019 4.321 4.340 0.000 0.000 0.273 19 L C 0.845 177.768 176.870 0.088 0.000 1.195 19 L CA 0.605 55.511 54.840 0.111 0.000 0.882 19 L CB 0.451 42.557 42.059 0.078 0.000 1.133 19 L HN 0.673 nan 8.230 nan 0.000 0.483 20 Q N 1.839 121.676 119.800 0.062 0.000 3.134 20 Q HA 0.329 4.669 4.340 0.000 0.000 0.212 20 Q C -0.680 175.335 176.000 0.024 0.000 1.140 20 Q CA -0.917 54.917 55.803 0.052 0.000 0.488 20 Q CB 0.598 29.377 28.738 0.069 0.000 4.910 20 Q HN 0.514 nan 8.270 nan 0.000 0.305 21 E N 1.197 121.410 120.200 0.021 0.000 2.376 21 E HA 0.119 4.469 4.350 0.000 0.000 0.266 21 E C -0.906 175.690 176.600 -0.006 0.000 1.009 21 E CA -0.239 56.166 56.400 0.009 0.000 0.902 21 E CB 0.895 30.601 29.700 0.011 0.000 0.972 21 E HN 0.102 nan 8.360 nan 0.000 0.439 22 V N 4.987 124.893 119.914 -0.013 0.000 2.585 22 V HA -0.079 4.041 4.120 0.000 0.000 0.296 22 V C 1.207 177.289 176.094 -0.020 0.000 1.035 22 V CA 0.739 63.024 62.300 -0.025 0.000 1.084 22 V CB 0.465 32.275 31.823 -0.022 0.000 0.953 22 V HN 0.661 nan 8.190 nan 0.000 0.483 23 I N 2.874 123.428 120.570 -0.027 0.000 2.927 23 I HA 0.365 4.536 4.170 0.000 0.000 0.268 23 I C 1.113 177.219 176.117 -0.019 0.000 1.153 23 I CA 0.869 62.157 61.300 -0.020 0.000 1.459 23 I CB 0.215 38.201 38.000 -0.023 0.000 1.149 23 I HN 0.738 nan 8.210 nan 0.000 0.443 24 G N -0.266 108.519 108.800 -0.025 0.000 2.698 24 G HA2 0.498 4.458 3.960 0.000 0.000 0.293 24 G HA3 0.498 4.458 3.960 0.000 0.000 0.293 24 G C -1.434 173.451 174.900 -0.024 0.000 1.437 24 G CA -0.264 44.824 45.100 -0.020 0.000 0.852 24 G HN -0.082 nan 8.290 nan 0.000 0.499 25 S N 0.182 115.872 115.700 -0.016 0.000 2.609 25 S HA 0.684 5.155 4.470 0.000 0.000 0.250 25 S C 0.353 174.948 174.600 -0.008 0.000 1.112 25 S CA 0.380 58.571 58.200 -0.015 0.000 1.102 25 S CB 0.489 63.681 63.200 -0.013 0.000 1.124 25 S HN 1.585 nan 8.310 nan 0.000 0.460 26 G N 2.190 110.985 108.800 -0.008 0.000 2.702 26 G HA2 0.771 4.731 3.960 0.000 0.000 0.254 26 G HA3 0.771 4.731 3.960 0.000 0.000 0.254 26 G C -0.306 174.595 174.900 0.001 0.000 1.380 26 G CA -0.496 44.603 45.100 -0.002 0.000 1.042 26 G HN 1.372 nan 8.290 nan 0.000 0.557 27 A N 0.471 123.292 122.820 0.003 0.000 2.328 27 A HA 0.630 4.951 4.320 0.000 0.000 0.318 27 A C -0.016 177.572 177.584 0.006 0.000 1.347 27 A CA -0.189 51.851 52.037 0.005 0.000 0.842 27 A CB 0.336 19.340 19.000 0.006 0.000 1.148 27 A HN 1.278 nan 8.150 nan 0.000 0.499 28 T N -0.320 114.239 114.554 0.008 0.000 3.141 28 T HA 0.698 5.048 4.350 0.000 0.000 0.377 28 T C -0.509 174.196 174.700 0.008 0.000 1.258 28 T CA 0.123 62.229 62.100 0.010 0.000 1.263 28 T CB 0.629 69.507 68.868 0.016 0.000 1.066 28 T HN 1.530 nan 8.240 nan 0.000 0.546 29 A N 2.627 125.446 122.820 -0.002 0.000 2.398 29 A HA 0.787 5.107 4.320 0.000 0.000 0.301 29 A C -0.836 176.730 177.584 -0.030 0.000 1.041 29 A CA -0.800 51.228 52.037 -0.014 0.000 0.711 29 A CB 1.930 20.922 19.000 -0.014 0.000 1.240 29 A HN 0.723 nan 8.150 nan 0.000 0.420 30 V N 2.925 122.806 119.914 -0.055 0.000 2.409 30 V HA 0.336 4.456 4.120 0.000 0.000 0.291 30 V C -0.254 175.770 176.094 -0.115 0.000 1.020 30 V CA -0.545 61.711 62.300 -0.073 0.000 0.848 30 V CB 1.668 33.447 31.823 -0.073 0.000 0.990 30 V HN 0.659 nan 8.190 nan 0.000 0.430 31 V N 5.728 125.586 119.914 -0.092 0.000 2.353 31 V HA 0.345 4.465 4.120 0.000 0.000 0.264 31 V C 0.073 176.105 176.094 -0.102 0.000 1.049 31 V CA -0.065 62.172 62.300 -0.105 0.000 0.896 31 V CB 0.996 32.778 31.823 -0.069 0.000 1.025 31 V HN 0.945 nan 8.190 nan 0.000 0.475 32 Q N 3.608 123.321 119.800 -0.144 0.000 2.340 32 Q HA 0.731 5.072 4.340 0.000 0.000 0.268 32 Q C -0.154 175.788 176.000 -0.097 0.000 1.031 32 Q CA -0.654 55.077 55.803 -0.120 0.000 0.804 32 Q CB 2.013 30.651 28.738 -0.167 0.000 1.286 32 Q HN 0.847 nan 8.270 nan 0.000 0.448 33 A N 2.132 124.930 122.820 -0.037 0.000 2.483 33 A HA 0.618 4.938 4.320 0.000 0.000 0.238 33 A C -0.575 177.031 177.584 0.035 0.000 1.070 33 A CA 0.573 52.617 52.037 0.011 0.000 0.770 33 A CB 0.256 19.279 19.000 0.039 0.000 1.008 33 A HN 0.789 nan 8.150 nan 0.000 0.497 34 A N 0.626 123.508 122.820 0.103 0.000 2.549 34 A HA 0.581 4.901 4.320 0.000 0.000 0.297 34 A C -1.394 176.364 177.584 0.291 0.000 1.061 34 A CA -0.435 51.714 52.037 0.186 0.000 0.690 34 A CB 0.814 19.925 19.000 0.185 0.000 1.287 34 A HN 1.179 nan 8.150 nan 0.000 0.402 35 Y N 0.973 121.381 120.300 0.179 0.000 2.326 35 Y HA 0.476 5.026 4.550 0.001 0.000 0.337 35 Y C 0.044 176.048 175.900 0.174 0.000 1.023 35 Y CA -0.697 57.499 58.100 0.161 0.000 1.143 35 Y CB 1.343 39.861 38.460 0.096 0.000 1.183 35 Y HN 0.839 nan 8.280 nan 0.000 0.485 36 C N 7.552 126.617 119.300 -0.392 0.000 2.225 36 C HA 0.644 5.104 4.460 0.000 0.000 0.323 36 C C 1.400 175.966 174.990 -0.708 0.000 1.164 36 C CA 0.004 58.769 59.018 -0.422 0.000 1.565 36 C CB -1.617 26.064 27.740 -0.098 0.000 2.124 36 C HN 1.092 nan 8.230 nan 0.000 0.461 37 A N 7.130 129.663 122.820 -0.477 0.000 1.873 37 A HA -0.045 4.276 4.320 0.000 0.000 0.218 37 A C -0.123 177.300 177.584 -0.268 0.000 1.193 37 A CA 1.965 53.846 52.037 -0.260 0.000 0.629 37 A CB -1.689 17.302 19.000 -0.015 0.000 0.826 37 A HN 0.702 nan 8.150 nan 0.000 0.447 38 P HA -0.161 nan 4.420 nan 0.000 0.216 38 P C 1.102 178.187 177.300 -0.358 0.000 1.150 38 P CA 1.348 64.272 63.100 -0.294 0.000 0.843 38 P CB 0.011 31.518 31.700 -0.321 0.000 0.787 39 K N -1.105 119.001 120.400 -0.490 0.000 2.393 39 K HA 0.085 4.406 4.320 0.000 0.000 0.193 39 K C 0.307 176.702 176.600 -0.341 0.000 1.026 39 K CA 0.050 56.012 56.287 -0.543 0.000 1.064 39 K CB 0.043 31.959 32.500 -0.973 0.000 0.833 39 K HN 0.136 nan 8.250 nan 0.000 0.521 40 K N 1.822 122.028 120.400 -0.324 0.000 3.278 40 K HA -0.224 4.097 4.320 0.000 0.000 0.270 40 K C -0.318 176.217 176.600 -0.108 0.000 0.955 40 K CA 0.700 56.880 56.287 -0.179 0.000 0.723 40 K CB -1.117 31.384 32.500 0.002 0.000 1.382 40 K HN 0.357 nan 8.250 nan 0.000 0.461 41 E N 0.919 120.947 120.200 -0.287 0.000 2.308 41 E HA 0.267 4.617 4.350 0.000 0.000 0.275 41 E C -1.338 175.289 176.600 0.046 0.000 0.890 41 E CA -0.979 55.430 56.400 0.015 0.000 0.754 41 E CB 1.521 31.309 29.700 0.147 0.000 1.207 41 E HN 0.177 nan 8.360 nan 0.000 0.426 42 K N 3.881 124.433 120.400 0.253 0.000 2.248 42 K HA 0.358 4.678 4.320 0.000 0.000 0.281 42 K C -0.536 176.204 176.600 0.234 0.000 1.054 42 K CA -0.558 55.905 56.287 0.294 0.000 0.903 42 K CB 0.886 33.564 32.500 0.297 0.000 1.077 42 K HN 0.373 nan 8.250 nan 0.000 0.474 43 V N 0.386 120.438 119.914 0.230 0.000 3.113 43 V HA 0.863 4.984 4.120 0.000 0.000 0.316 43 V C -0.668 175.479 176.094 0.088 0.000 1.125 43 V CA -1.107 61.308 62.300 0.192 0.000 1.026 43 V CB 1.530 33.505 31.823 0.253 0.000 1.080 43 V HN 0.800 nan 8.190 nan 0.000 0.444 44 A N 2.524 125.348 122.820 0.006 0.000 2.292 44 A HA 0.846 5.166 4.320 0.000 0.000 0.319 44 A C -0.424 177.084 177.584 -0.126 0.000 1.206 44 A CA -0.667 51.337 52.037 -0.055 0.000 0.835 44 A CB 0.249 19.212 19.000 -0.061 0.000 1.164 44 A HN 0.838 nan 8.150 nan 0.000 0.505 45 I N 2.038 122.496 120.570 -0.186 0.000 2.362 45 I HA 0.299 4.469 4.170 0.000 0.000 0.289 45 I C 0.143 176.076 176.117 -0.307 0.000 0.994 45 I CA -0.555 60.560 61.300 -0.309 0.000 1.158 45 I CB 1.814 39.511 38.000 -0.506 0.000 1.315 45 I HN 0.676 nan 8.210 nan 0.000 0.451 46 K N 6.978 127.229 120.400 -0.248 0.000 2.262 46 K HA 0.373 4.694 4.320 0.000 0.000 0.282 46 K C -0.561 175.902 176.600 -0.228 0.000 1.066 46 K CA -0.502 55.669 56.287 -0.193 0.000 0.901 46 K CB 0.674 33.109 32.500 -0.108 0.000 1.089 46 K HN 0.518 nan 8.250 nan 0.000 0.476 47 R N 5.525 125.882 120.500 -0.239 0.000 2.239 47 R HA 0.353 4.693 4.340 0.000 0.000 0.332 47 R C -0.588 175.701 176.300 -0.018 0.000 0.988 47 R CA -0.478 55.515 56.100 -0.179 0.000 0.859 47 R CB 0.680 30.794 30.300 -0.309 0.000 1.148 47 R HN 0.532 nan 8.270 nan 0.000 0.482 48 I N 2.549 123.149 120.570 0.050 0.000 2.354 48 I HA 0.127 4.297 4.170 0.000 0.000 0.286 48 I C 0.054 176.213 176.117 0.070 0.000 1.007 48 I CA -0.783 60.543 61.300 0.043 0.000 1.167 48 I CB 1.395 39.413 38.000 0.030 0.000 1.320 48 I HN 0.405 nan 8.210 nan 0.000 0.458 49 N N 6.911 125.647 118.700 0.060 0.000 2.405 49 N HA 0.145 4.885 4.740 0.000 0.000 0.260 49 N C 0.867 176.405 175.510 0.046 0.000 1.152 49 N CA 0.099 53.184 53.050 0.059 0.000 0.948 49 N CB 1.078 39.597 38.487 0.053 0.000 1.111 49 N HN 0.593 nan 8.380 nan 0.000 0.485 50 L N 3.238 124.488 121.223 0.046 0.000 2.012 50 L HA -0.192 4.148 4.340 0.000 0.000 0.210 50 L C 2.154 179.044 176.870 0.033 0.000 1.073 50 L CA 1.339 56.203 54.840 0.039 0.000 0.748 50 L CB -0.362 41.718 42.059 0.035 0.000 0.891 50 L HN 0.578 nan 8.230 nan 0.000 0.431 51 E N 0.524 120.742 120.200 0.030 0.000 2.048 51 E HA -0.300 4.050 4.350 0.000 0.000 0.202 51 E C 2.198 178.811 176.600 0.022 0.000 1.021 51 E CA 1.889 58.304 56.400 0.025 0.000 0.825 51 E CB -0.098 29.617 29.700 0.024 0.000 0.756 51 E HN 0.441 nan 8.360 nan 0.000 0.454 52 K N -0.379 120.035 120.400 0.024 0.000 2.283 52 K HA -0.053 4.267 4.320 0.000 0.000 0.202 52 K C 1.812 178.422 176.600 0.016 0.000 1.048 52 K CA 0.841 57.140 56.287 0.019 0.000 0.948 52 K CB 0.115 32.627 32.500 0.021 0.000 0.742 52 K HN 0.196 nan 8.250 nan 0.000 0.458 53 C N 0.333 119.645 119.300 0.021 0.000 2.697 53 C HA 0.144 4.604 4.460 0.000 0.000 0.267 53 C C 0.264 175.264 174.990 0.016 0.000 1.278 53 C CA -0.471 58.558 59.018 0.018 0.000 1.708 53 C CB -0.839 26.918 27.740 0.029 0.000 1.860 53 C HN 0.517 nan 8.230 nan 0.000 0.589 54 Q N 0.416 120.226 119.800 0.017 0.000 2.478 54 Q HA -0.178 4.162 4.340 0.000 0.000 0.286 54 Q C 0.087 176.105 176.000 0.029 0.000 1.299 54 Q CA 1.211 57.023 55.803 0.016 0.000 0.826 54 Q CB -1.371 27.369 28.738 0.003 0.000 1.199 54 Q HN 0.684 nan 8.270 nan 0.000 0.451 55 T N -1.984 112.594 114.554 0.041 0.000 2.716 55 T HA 0.885 5.235 4.350 0.000 0.000 0.286 55 T C -1.074 173.654 174.700 0.048 0.000 1.052 55 T CA 0.208 62.346 62.100 0.064 0.000 1.024 55 T CB 1.573 70.502 68.868 0.101 0.000 1.349 55 T HN 0.489 nan 8.240 nan 0.000 0.525 56 S N 0.257 115.986 115.700 0.048 0.000 2.656 56 S HA 0.433 4.903 4.470 0.000 0.000 0.273 56 S C 0.686 175.293 174.600 0.012 0.000 1.168 56 S CA -0.843 57.374 58.200 0.027 0.000 0.817 56 S CB 1.075 64.288 63.200 0.022 0.000 1.146 56 S HN 0.508 nan 8.310 nan 0.000 0.475 57 M N 1.173 120.775 119.600 0.004 0.000 2.319 57 M HA 0.019 4.499 4.480 0.000 0.000 0.265 57 M C 0.775 177.061 176.300 -0.023 0.000 1.068 57 M CA 1.289 56.584 55.300 -0.009 0.000 1.118 57 M CB -1.536 31.065 32.600 0.001 0.000 1.395 57 M HN 0.714 nan 8.290 nan 0.000 0.435 58 D N 0.050 120.442 120.400 -0.014 0.000 2.224 58 D HA -0.151 4.489 4.640 0.000 0.000 0.205 58 D C 1.910 178.191 176.300 -0.032 0.000 0.965 58 D CA 0.988 54.976 54.000 -0.019 0.000 0.852 58 D CB -0.012 40.784 40.800 -0.006 0.000 0.947 58 D HN 0.459 nan 8.370 nan 0.000 0.494 59 E N 0.137 120.324 120.200 -0.021 0.000 2.158 59 E HA -0.011 4.339 4.350 0.000 0.000 0.191 59 E C 1.775 178.282 176.600 -0.154 0.000 0.982 59 E CA 0.597 56.986 56.400 -0.017 0.000 0.823 59 E CB -0.030 29.715 29.700 0.074 0.000 0.766 59 E HN 0.195 nan 8.360 nan 0.000 0.468 60 L N 0.320 121.447 121.223 -0.161 0.000 2.585 60 L HA 0.144 4.484 4.340 0.000 0.000 0.226 60 L C 1.953 178.669 176.870 -0.257 0.000 1.113 60 L CA -0.065 54.609 54.840 -0.277 0.000 0.876 60 L CB -0.068 41.896 42.059 -0.158 0.000 1.072 60 L HN 0.221 nan 8.230 nan 0.000 0.468 61 L N 0.124 121.245 121.223 -0.170 0.000 2.012 61 L HA -0.259 4.081 4.340 0.000 0.000 0.210 61 L C 2.533 179.310 176.870 -0.154 0.000 1.073 61 L CA 1.646 56.410 54.840 -0.127 0.000 0.748 61 L CB -0.386 41.627 42.059 -0.077 0.000 0.891 61 L HN 0.249 nan 8.230 nan 0.000 0.431 62 K N -0.556 119.733 120.400 -0.184 0.000 2.097 62 K HA -0.161 4.159 4.320 0.000 0.000 0.206 62 K C 2.076 178.528 176.600 -0.246 0.000 1.049 62 K CA 1.042 57.221 56.287 -0.180 0.000 0.933 62 K CB -0.024 32.377 32.500 -0.164 0.000 0.717 62 K HN 0.236 nan 8.250 nan 0.000 0.442 63 E N 0.818 120.795 120.200 -0.372 0.000 2.077 63 E HA -0.153 4.197 4.350 0.000 0.000 0.193 63 E C 2.066 178.428 176.600 -0.397 0.000 0.989 63 E CA 1.102 57.226 56.400 -0.460 0.000 0.800 63 E CB -0.189 29.130 29.700 -0.635 0.000 0.746 63 E HN 0.344 nan 8.360 nan 0.000 0.452 64 I N 1.103 121.484 120.570 -0.315 0.000 2.252 64 I HA -0.254 3.916 4.170 0.000 0.000 0.245 64 I C 2.826 178.793 176.117 -0.250 0.000 1.102 64 I CA 0.958 62.080 61.300 -0.297 0.000 1.385 64 I CB -0.246 37.657 38.000 -0.162 0.000 1.064 64 I HN 0.090 nan 8.210 nan 0.000 0.414 65 Q N 1.177 120.884 119.800 -0.155 0.000 2.061 65 Q HA -0.275 4.065 4.340 0.000 0.000 0.204 65 Q C 2.378 178.330 176.000 -0.080 0.000 0.984 65 Q CA 2.178 57.931 55.803 -0.084 0.000 0.846 65 Q CB -0.155 28.549 28.738 -0.056 0.000 0.902 65 Q HN 0.560 nan 8.270 nan 0.000 0.421 66 A N 0.621 123.377 122.820 -0.107 0.000 1.908 66 A HA -0.229 4.091 4.320 0.000 0.000 0.218 66 A C 2.043 179.655 177.584 0.046 0.000 1.181 66 A CA 1.941 53.970 52.037 -0.014 0.000 0.627 66 A CB -0.595 18.385 19.000 -0.034 0.000 0.818 66 A HN 0.499 nan 8.150 nan 0.000 0.445 67 M N 0.313 119.795 119.600 -0.196 0.000 2.229 67 M HA -0.124 4.356 4.480 0.000 0.000 0.264 67 M C 2.368 178.459 176.300 -0.348 0.000 1.063 67 M CA 1.629 56.746 55.300 -0.305 0.000 1.114 67 M CB -0.343 31.773 32.600 -0.806 0.000 1.387 67 M HN 0.618 nan 8.290 nan 0.000 0.420 68 S N -0.024 115.523 115.700 -0.254 0.000 2.447 68 S HA -0.153 4.317 4.470 0.000 0.000 0.233 68 S C 1.696 176.430 174.600 0.223 0.000 1.006 68 S CA 1.027 59.307 58.200 0.133 0.000 0.957 68 S CB -0.311 62.999 63.200 0.183 0.000 0.773 68 S HN 0.588 nan 8.310 nan 0.000 0.507 69 Q N -0.680 119.170 119.800 0.085 0.000 2.352 69 Q HA 0.301 4.641 4.340 0.000 0.000 0.212 69 Q C -0.302 175.759 176.000 0.101 0.000 0.888 69 Q CA -0.053 55.835 55.803 0.141 0.000 0.934 69 Q CB 0.537 29.332 28.738 0.096 0.000 1.093 69 Q HN 0.489 nan 8.270 nan 0.000 0.523 70 C N 2.218 121.468 119.300 -0.083 0.000 2.239 70 C HA 0.406 4.867 4.460 0.000 0.000 0.325 70 C C -0.504 174.380 174.990 -0.176 0.000 1.231 70 C CA -0.619 58.408 59.018 0.015 0.000 1.652 70 C CB -0.586 27.083 27.740 -0.118 0.000 2.284 70 C HN 0.343 nan 8.230 nan 0.000 0.499 71 H N 3.241 122.462 119.070 0.251 0.000 3.018 71 H HA 0.467 5.023 4.556 0.000 0.000 0.334 71 H C -0.757 174.451 175.328 -0.199 0.000 0.983 71 H CA -0.194 55.888 56.048 0.056 0.000 1.363 71 H CB 1.571 31.385 29.762 0.088 0.000 1.668 71 H HN 0.761 nan 8.280 nan 0.000 0.513 72 H N 3.790 122.721 119.070 -0.232 0.000 3.094 72 H HA 0.089 4.645 4.556 0.000 0.000 0.346 72 H C -2.440 172.779 175.328 -0.181 0.000 1.238 72 H CA -1.297 54.504 56.048 -0.412 0.000 1.209 72 H CB 3.060 32.353 29.762 -0.782 0.000 1.911 72 H HN 0.283 nan 8.280 nan 0.000 0.540 73 P HA -0.030 nan 4.420 nan 0.000 0.226 73 P C -0.013 177.312 177.300 0.042 0.000 1.153 73 P CA 0.922 63.950 63.100 -0.121 0.000 0.777 73 P CB 0.328 31.908 31.700 -0.200 0.000 0.794 74 N N -0.600 118.254 118.700 0.256 0.000 2.251 74 N HA 0.229 4.969 4.740 0.000 0.000 0.217 74 N C -0.162 175.404 175.510 0.094 0.000 1.124 74 N CA -0.155 52.997 53.050 0.170 0.000 0.843 74 N CB 0.097 38.687 38.487 0.172 0.000 1.024 74 N HN 0.148 nan 8.380 nan 0.000 0.501 75 I N 0.632 121.257 120.570 0.093 0.000 2.466 75 I HA 0.185 4.355 4.170 0.000 0.000 0.289 75 I C -0.264 175.885 176.117 0.054 0.000 1.026 75 I CA -0.980 60.354 61.300 0.057 0.000 1.078 75 I CB 2.231 40.246 38.000 0.026 0.000 1.249 75 I HN -0.239 nan 8.210 nan 0.000 0.429 76 V N 5.199 125.144 119.914 0.051 0.000 2.539 76 V HA -0.065 4.056 4.120 0.000 0.000 0.300 76 V C 0.620 176.697 176.094 -0.028 0.000 1.019 76 V CA 0.311 62.615 62.300 0.007 0.000 1.160 76 V CB 0.340 32.165 31.823 0.003 0.000 0.901 76 V HN 0.807 nan 8.190 nan 0.000 0.481 77 S N 5.297 120.939 115.700 -0.098 0.000 2.515 77 S HA 0.098 4.568 4.470 0.000 0.000 0.285 77 S C -0.371 174.031 174.600 -0.331 0.000 1.265 77 S CA -0.082 58.032 58.200 -0.144 0.000 1.079 77 S CB -0.217 62.877 63.200 -0.176 0.000 0.877 77 S HN 0.622 nan 8.310 nan 0.000 0.493 78 Y N 4.706 124.873 120.300 -0.221 0.000 2.336 78 Y HA 0.298 4.848 4.550 0.000 0.000 0.335 78 Y C -0.028 175.785 175.900 -0.145 0.000 1.046 78 Y CA -0.219 57.749 58.100 -0.220 0.000 1.198 78 Y CB 0.230 38.640 38.460 -0.083 0.000 1.182 78 Y HN 0.648 nan 8.280 nan 0.000 0.502 79 Y N 2.868 122.653 120.300 -0.858 0.000 2.314 79 Y HA 0.238 4.788 4.550 0.000 0.000 0.294 79 Y C 1.259 176.600 175.900 -0.931 0.000 1.139 79 Y CA 0.673 58.178 58.100 -0.992 0.000 1.162 79 Y CB -0.086 37.393 38.460 -1.634 0.000 1.121 79 Y HN 0.634 nan 8.280 nan 0.000 0.529 80 T N -1.115 112.898 114.554 -0.902 0.000 2.686 80 T HA 0.545 4.895 4.350 0.000 0.000 0.308 80 T C -1.798 172.729 174.700 -0.287 0.000 1.667 80 T CA -0.298 61.528 62.100 -0.458 0.000 0.987 80 T CB 0.804 69.738 68.868 0.110 0.000 1.652 80 T HN 0.126 nan 8.240 nan 0.000 0.496 81 S N 1.115 116.865 115.700 0.083 0.000 2.537 81 S HA 0.923 5.393 4.470 0.000 0.000 0.270 81 S C -1.440 173.245 174.600 0.141 0.000 1.142 81 S CA -0.874 57.345 58.200 0.032 0.000 0.870 81 S CB 1.557 64.876 63.200 0.199 0.000 1.112 81 S HN 1.163 nan 8.310 nan 0.000 0.466 82 F N -1.495 118.504 119.950 0.081 0.000 2.693 82 F HA 0.754 5.281 4.527 0.000 0.000 0.309 82 F C -1.478 174.292 175.800 -0.051 0.000 1.129 82 F CA -1.451 56.556 58.000 0.013 0.000 0.948 82 F CB 0.734 39.725 39.000 -0.014 0.000 1.315 82 F HN 0.447 nan 8.300 nan 0.000 0.447 83 V N 2.477 122.471 119.914 0.134 0.000 2.461 83 V HA 0.464 4.584 4.120 0.000 0.000 0.275 83 V C -0.368 175.680 176.094 -0.077 0.000 1.047 83 V CA -0.599 61.700 62.300 -0.001 0.000 0.955 83 V CB 1.268 33.100 31.823 0.014 0.000 0.988 83 V HN 0.655 nan 8.190 nan 0.000 0.471 84 V N 6.466 126.209 119.914 -0.285 0.000 2.304 84 V HA 0.409 4.529 4.120 0.000 0.000 0.278 84 V C 0.505 176.503 176.094 -0.159 0.000 1.018 84 V CA -0.551 61.524 62.300 -0.375 0.000 0.814 84 V CB 0.264 31.487 31.823 -1.000 0.000 1.021 84 V HN 0.995 nan 8.190 nan 0.000 0.440 85 K N 3.147 123.496 120.400 -0.085 0.000 2.081 85 K HA -0.300 4.020 4.320 0.000 0.000 0.150 85 K C 0.744 177.342 176.600 -0.004 0.000 0.905 85 K CA 2.367 58.638 56.287 -0.027 0.000 0.333 85 K CB -0.700 31.797 32.500 -0.005 0.000 0.733 85 K HN 0.982 nan 8.250 nan 0.000 0.766 86 D N 1.244 121.656 120.400 0.021 0.000 2.427 86 D HA 0.162 4.802 4.640 0.000 0.000 0.224 86 D C -0.519 175.814 176.300 0.056 0.000 1.157 86 D CA 0.058 54.079 54.000 0.034 0.000 0.828 86 D CB 0.277 41.099 40.800 0.036 0.000 0.974 86 D HN 0.307 nan 8.370 nan 0.000 0.498 87 E N 0.090 120.330 120.200 0.067 0.000 2.222 87 E HA 0.370 4.720 4.350 0.000 0.000 0.267 87 E C -1.286 175.376 176.600 0.102 0.000 0.884 87 E CA -1.336 55.144 56.400 0.133 0.000 0.764 87 E CB 2.348 32.225 29.700 0.296 0.000 1.169 87 E HN 0.073 nan 8.360 nan 0.000 0.413 88 L N 3.176 124.471 121.223 0.119 0.000 2.290 88 L HA 0.364 4.705 4.340 0.000 0.000 0.284 88 L C -1.542 175.455 176.870 0.211 0.000 1.078 88 L CA -0.169 54.726 54.840 0.092 0.000 0.815 88 L CB 0.198 42.284 42.059 0.046 0.000 1.162 88 L HN 0.453 nan 8.230 nan 0.000 0.435 89 W N 6.659 127.796 121.300 -0.273 0.000 2.429 89 W HA 0.544 5.205 4.660 0.000 0.000 0.314 89 W C -1.045 175.208 176.519 -0.442 0.000 1.062 89 W CA -0.918 56.176 57.345 -0.418 0.000 1.211 89 W CB 1.113 30.132 29.460 -0.733 0.000 1.305 89 W HN 0.317 nan 8.180 nan 0.000 0.476 90 L N 4.668 125.818 121.223 -0.122 0.000 2.298 90 L HA 0.470 4.811 4.340 0.000 0.000 0.284 90 L C -0.216 176.535 176.870 -0.197 0.000 1.013 90 L CA -1.082 53.700 54.840 -0.098 0.000 0.824 90 L CB 0.901 42.956 42.059 -0.006 0.000 1.221 90 L HN -0.073 nan 8.230 nan 0.000 0.418 91 V N 5.148 124.898 119.914 -0.273 0.000 2.364 91 V HA 0.450 4.571 4.120 0.000 0.000 0.272 91 V C 0.365 176.226 176.094 -0.388 0.000 1.036 91 V CA -0.296 61.822 62.300 -0.303 0.000 0.880 91 V CB 1.008 32.662 31.823 -0.280 0.000 0.991 91 V HN 0.815 nan 8.190 nan 0.000 0.460 92 M N 2.664 122.048 119.600 -0.361 0.000 2.719 92 M HA 0.662 5.143 4.480 0.000 0.000 0.291 92 M C -0.550 175.413 176.300 -0.561 0.000 1.264 92 M CA -1.113 53.846 55.300 -0.569 0.000 0.811 92 M CB 2.038 34.460 32.600 -0.297 0.000 1.756 92 M HN 0.347 nan 8.290 nan 0.000 0.464 93 K N 1.277 121.254 120.400 -0.704 0.000 2.401 93 K HA 0.275 4.595 4.320 0.000 0.000 0.278 93 K C -1.209 175.336 176.600 -0.091 0.000 1.018 93 K CA -0.446 55.675 56.287 -0.277 0.000 0.981 93 K CB 0.703 33.096 32.500 -0.180 0.000 0.933 93 K HN 0.693 nan 8.250 nan 0.000 0.477 94 L N 6.093 127.331 121.223 0.026 0.000 2.278 94 L HA 0.218 4.558 4.340 0.000 0.000 0.287 94 L C -1.120 175.769 176.870 0.032 0.000 1.072 94 L CA -0.147 54.710 54.840 0.028 0.000 0.819 94 L CB 0.574 42.672 42.059 0.066 0.000 1.176 94 L HN 0.532 nan 8.230 nan 0.000 0.435 95 L N 5.221 126.452 121.223 0.013 0.000 2.257 95 L HA 0.303 4.643 4.340 0.000 0.000 0.290 95 L C 1.229 178.109 176.870 0.018 0.000 1.044 95 L CA 0.107 54.957 54.840 0.018 0.000 0.810 95 L CB 1.247 43.312 42.059 0.010 0.000 1.193 95 L HN 0.921 nan 8.230 nan 0.000 0.425 96 S N 0.645 116.359 115.700 0.023 0.000 2.548 96 S HA 0.001 4.471 4.470 0.000 0.000 0.215 96 S C 1.424 176.029 174.600 0.008 0.000 0.976 96 S CA 0.337 58.547 58.200 0.018 0.000 0.908 96 S CB 0.209 63.424 63.200 0.025 0.000 0.781 96 S HN 0.729 nan 8.310 nan 0.000 0.519 97 G N 0.942 109.747 108.800 0.008 0.000 3.026 97 G HA2 0.469 4.429 3.960 0.000 0.000 0.208 97 G HA3 0.469 4.429 3.960 0.000 0.000 0.208 97 G C 0.924 175.820 174.900 -0.007 0.000 1.169 97 G CA 0.016 45.117 45.100 0.001 0.000 0.788 97 G HN 1.093 nan 8.290 nan 0.000 0.533 98 G N -0.240 108.556 108.800 -0.007 0.000 2.750 98 G HA2 0.057 4.018 3.960 0.000 0.000 0.228 98 G HA3 0.057 4.018 3.960 0.000 0.000 0.228 98 G C 0.283 175.182 174.900 -0.002 0.000 1.367 98 G CA 0.139 45.233 45.100 -0.010 0.000 0.871 98 G HN 1.493 nan 8.290 nan 0.000 0.560 99 S N -1.717 113.982 115.700 -0.001 0.000 2.722 99 S HA 0.649 5.120 4.470 0.000 0.000 0.292 99 S C 1.404 176.008 174.600 0.006 0.000 1.135 99 S CA 0.180 58.384 58.200 0.006 0.000 1.003 99 S CB 1.813 65.018 63.200 0.009 0.000 1.067 99 S HN 1.572 nan 8.310 nan 0.000 0.546 100 V N 1.388 121.309 119.914 0.011 0.000 2.392 100 V HA -0.140 3.980 4.120 0.000 0.000 0.249 100 V C 2.358 178.456 176.094 0.007 0.000 1.059 100 V CA 1.757 64.064 62.300 0.012 0.000 1.051 100 V CB -1.052 30.780 31.823 0.014 0.000 0.658 100 V HN 0.823 nan 8.190 nan 0.000 0.455 101 L N -0.014 121.211 121.223 0.003 0.000 1.989 101 L HA -0.237 4.103 4.340 0.000 0.000 0.211 101 L C 2.526 179.397 176.870 0.002 0.000 1.071 101 L CA 2.206 57.045 54.840 -0.002 0.000 0.749 101 L CB -0.688 41.371 42.059 -0.001 0.000 0.890 101 L HN 0.423 nan 8.230 nan 0.000 0.431 102 D N 0.090 120.491 120.400 0.003 0.000 2.149 102 D HA -0.272 4.368 4.640 0.000 0.000 0.194 102 D C 2.140 178.452 176.300 0.020 0.000 1.001 102 D CA 1.705 55.706 54.000 0.002 0.000 0.849 102 D CB -0.232 40.556 40.800 -0.020 0.000 0.939 102 D HN 0.449 nan 8.370 nan 0.000 0.449 103 I N 0.584 121.165 120.570 0.019 0.000 2.315 103 I HA -0.201 3.969 4.170 0.000 0.000 0.248 103 I C 2.470 178.627 176.117 0.067 0.000 1.117 103 I CA 0.522 61.851 61.300 0.048 0.000 1.404 103 I CB -0.075 37.946 38.000 0.034 0.000 1.071 103 I HN -0.045 nan 8.210 nan 0.000 0.419 104 I N 0.779 121.367 120.570 0.031 0.000 2.179 104 I HA -0.309 3.861 4.170 0.000 0.000 0.242 104 I C 2.471 178.586 176.117 -0.004 0.000 1.088 104 I CA 1.566 62.870 61.300 0.007 0.000 1.357 104 I CB -0.321 37.669 38.000 -0.018 0.000 1.051 104 I HN 0.126 nan 8.210 nan 0.000 0.409 105 K N -0.526 119.880 120.400 0.009 0.000 2.097 105 K HA -0.250 4.070 4.320 0.000 0.000 0.206 105 K C 2.195 178.815 176.600 0.033 0.000 1.049 105 K CA 1.497 57.785 56.287 0.002 0.000 0.933 105 K CB -0.288 32.222 32.500 0.016 0.000 0.717 105 K HN 0.280 nan 8.250 nan 0.000 0.442 106 H N 0.826 119.874 119.070 -0.036 0.000 2.321 106 H HA -0.003 4.553 4.556 0.000 0.000 0.300 106 H C 1.794 177.107 175.328 -0.025 0.000 1.087 106 H CA 1.609 57.642 56.048 -0.024 0.000 1.319 106 H CB -0.074 29.681 29.762 -0.011 0.000 1.379 106 H HN 0.061 nan 8.280 nan 0.000 0.501 107 I N -0.726 119.849 120.570 0.008 0.000 2.179 107 I HA -0.270 3.900 4.170 0.000 0.000 0.242 107 I C 2.249 178.323 176.117 -0.071 0.000 1.088 107 I CA 1.092 62.374 61.300 -0.030 0.000 1.357 107 I CB -0.209 37.806 38.000 0.025 0.000 1.051 107 I HN 0.134 nan 8.210 nan 0.000 0.409 108 V N 1.032 120.847 119.914 -0.166 0.000 2.332 108 V HA -0.311 3.809 4.120 0.000 0.000 0.248 108 V C 2.646 178.577 176.094 -0.272 0.000 1.055 108 V CA 2.075 64.117 62.300 -0.429 0.000 1.038 108 V CB -1.067 30.500 31.823 -0.426 0.000 0.651 108 V HN 0.519 nan 8.190 nan 0.000 0.450 109 A N -0.529 122.196 122.820 -0.158 0.000 2.015 109 A HA -0.152 4.168 4.320 0.000 0.000 0.219 109 A C 2.136 179.662 177.584 -0.097 0.000 1.163 109 A CA 1.375 53.349 52.037 -0.106 0.000 0.646 109 A CB -0.349 18.605 19.000 -0.076 0.000 0.806 109 A HN 0.563 nan 8.150 nan 0.000 0.448 110 K N -1.022 119.299 120.400 -0.132 0.000 2.487 110 K HA 0.213 4.533 4.320 0.000 0.000 0.192 110 K C 1.021 177.621 176.600 -0.000 0.000 1.027 110 K CA 0.415 56.642 56.287 -0.099 0.000 1.054 110 K CB -0.092 32.311 32.500 -0.163 0.000 0.824 110 K HN 0.571 nan 8.250 nan 0.000 0.510 111 G N 2.086 110.936 108.800 0.083 0.000 2.203 111 G HA2 -0.316 3.644 3.960 0.000 0.000 0.263 111 G HA3 -0.316 3.644 3.960 0.000 0.000 0.263 111 G C 0.214 175.229 174.900 0.192 0.000 1.012 111 G CA 0.487 45.722 45.100 0.224 0.000 0.749 111 G HN 0.503 nan 8.290 nan 0.000 0.512 112 E N 0.239 120.550 120.200 0.185 0.000 2.463 112 E HA 0.034 4.385 4.350 0.000 0.000 0.191 112 E C 1.596 178.273 176.600 0.130 0.000 1.083 112 E CA 0.385 56.843 56.400 0.098 0.000 0.872 112 E CB -0.069 29.658 29.700 0.045 0.000 0.966 112 E HN 0.883 nan 8.360 nan 0.000 0.491 113 H N -0.418 118.646 119.070 -0.009 0.000 2.549 113 H HA 0.239 4.796 4.556 0.000 0.000 0.279 113 H C -0.114 175.221 175.328 0.012 0.000 1.018 113 H CA -0.386 55.666 56.048 0.007 0.000 1.175 113 H CB -0.267 29.500 29.762 0.008 0.000 1.485 113 H HN -0.107 nan 8.280 nan 0.000 0.543 114 K N 1.591 121.818 120.400 -0.288 0.000 2.414 114 K HA 0.012 4.332 4.320 0.000 0.000 0.272 114 K C 0.967 177.513 176.600 -0.090 0.000 0.993 114 K CA 0.763 56.927 56.287 -0.206 0.000 0.964 114 K CB 0.544 32.949 32.500 -0.159 0.000 0.925 114 K HN 0.319 nan 8.250 nan 0.000 0.487 115 S N -0.108 115.554 115.700 -0.063 0.000 3.011 115 S HA -0.208 4.263 4.470 0.000 0.000 0.278 115 S C 0.226 174.802 174.600 -0.040 0.000 1.300 115 S CA 1.180 59.347 58.200 -0.056 0.000 1.248 115 S CB -1.900 61.251 63.200 -0.081 0.000 1.517 115 S HN 1.733 nan 8.310 nan 0.000 0.685 116 G N -1.904 106.935 108.800 0.065 0.000 2.428 116 G HA2 0.247 4.208 3.960 0.000 0.000 0.681 116 G HA3 0.247 4.208 3.960 0.000 0.000 0.681 116 G C -0.030 174.994 174.900 0.207 0.000 1.340 116 G CA -0.120 45.121 45.100 0.234 0.000 0.915 116 G HN 1.138 nan 8.290 nan 0.000 0.645 117 V N 0.655 120.724 119.914 0.257 0.000 2.339 117 V HA 0.322 4.442 4.120 0.000 0.000 0.234 117 V C 1.515 177.689 176.094 0.133 0.000 1.053 117 V CA 1.344 63.740 62.300 0.161 0.000 1.042 117 V CB -0.690 31.190 31.823 0.094 0.000 0.678 117 V HN 0.597 nan 8.190 nan 0.000 0.475 118 L N 1.669 122.979 121.223 0.145 0.000 2.322 118 L HA 0.405 4.745 4.340 0.000 0.000 0.279 118 L C -0.403 176.555 176.870 0.148 0.000 1.036 118 L CA -0.807 54.097 54.840 0.107 0.000 0.807 118 L CB 1.123 43.223 42.059 0.070 0.000 1.226 118 L HN 0.422 nan 8.230 nan 0.000 0.433 119 D N 0.889 121.322 120.400 0.056 0.000 2.358 119 D HA -0.013 4.627 4.640 0.000 0.000 0.244 119 D C 0.590 176.901 176.300 0.018 0.000 1.163 119 D CA -0.364 53.630 54.000 -0.009 0.000 0.945 119 D CB 0.877 41.640 40.800 -0.062 0.000 1.152 119 D HN 0.552 nan 8.370 nan 0.000 0.451 120 E N -0.402 119.779 120.200 -0.033 0.000 2.171 120 E HA -0.220 4.130 4.350 0.000 0.000 0.197 120 E C 1.754 178.305 176.600 -0.082 0.000 0.997 120 E CA 1.679 58.062 56.400 -0.029 0.000 0.810 120 E CB 0.044 29.737 29.700 -0.012 0.000 0.738 120 E HN 0.612 nan 8.360 nan 0.000 0.467 121 S N -0.597 115.049 115.700 -0.089 0.000 2.446 121 S HA -0.078 4.392 4.470 0.000 0.000 0.225 121 S C 2.051 176.622 174.600 -0.049 0.000 1.016 121 S CA 1.262 59.396 58.200 -0.109 0.000 0.943 121 S CB 0.157 63.304 63.200 -0.088 0.000 0.786 121 S HN 0.166 nan 8.310 nan 0.000 0.508 122 T N 1.162 115.710 114.554 -0.011 0.000 2.904 122 T HA 0.180 4.530 4.350 0.000 0.000 0.267 122 T C 1.621 176.355 174.700 0.057 0.000 1.059 122 T CA 1.083 63.196 62.100 0.022 0.000 1.137 122 T CB -0.520 68.364 68.868 0.026 0.000 0.879 122 T HN 0.502 nan 8.240 nan 0.000 0.467 123 I N 1.074 121.686 120.570 0.069 0.000 2.233 123 I HA 0.005 4.175 4.170 0.000 0.000 0.243 123 I C 3.000 179.278 176.117 0.268 0.000 1.093 123 I CA 0.940 62.329 61.300 0.149 0.000 1.380 123 I CB -0.576 37.486 38.000 0.104 0.000 1.067 123 I HN 0.259 nan 8.210 nan 0.000 0.413 124 A N 0.827 123.727 122.820 0.134 0.000 1.892 124 A HA -0.262 4.059 4.320 0.000 0.000 0.218 124 A C 2.388 180.117 177.584 0.242 0.000 1.188 124 A CA 2.826 54.883 52.037 0.033 0.000 0.631 124 A CB -1.274 17.405 19.000 -0.536 0.000 0.822 124 A HN 0.417 nan 8.150 nan 0.000 0.447 125 T N 0.320 114.942 114.554 0.114 0.000 2.674 125 T HA -0.114 4.236 4.350 0.000 0.000 0.265 125 T C 1.843 176.624 174.700 0.134 0.000 1.039 125 T CA 1.626 63.790 62.100 0.107 0.000 1.150 125 T CB -0.461 68.439 68.868 0.053 0.000 0.864 125 T HN 0.439 nan 8.240 nan 0.000 0.427 126 I N 0.648 121.300 120.570 0.136 0.000 2.226 126 I HA -0.098 4.072 4.170 0.000 0.000 0.245 126 I C 2.279 178.506 176.117 0.183 0.000 1.100 126 I CA 1.236 62.613 61.300 0.128 0.000 1.374 126 I CB -0.374 37.688 38.000 0.102 0.000 1.057 126 I HN 0.174 nan 8.210 nan 0.000 0.413 127 L N 0.117 121.518 121.223 0.296 0.000 2.240 127 L HA -0.088 4.252 4.340 0.000 0.000 0.211 127 L C 2.724 179.804 176.870 0.351 0.000 1.106 127 L CA 0.612 55.709 54.840 0.428 0.000 0.793 127 L CB -0.534 41.882 42.059 0.596 0.000 0.927 127 L HN 0.249 nan 8.230 nan 0.000 0.446 128 R N 0.631 121.286 120.500 0.259 0.000 2.096 128 R HA -0.198 4.143 4.340 0.000 0.000 0.240 128 R C 2.009 178.299 176.300 -0.017 0.000 1.139 128 R CA 1.636 57.722 56.100 -0.023 0.000 0.952 128 R CB -0.018 30.336 30.300 0.090 0.000 0.854 128 R HN 0.326 nan 8.270 nan 0.000 0.436 129 E N 0.141 120.376 120.200 0.057 0.000 2.106 129 E HA -0.123 4.227 4.350 0.000 0.000 0.192 129 E C 2.129 178.750 176.600 0.034 0.000 0.984 129 E CA 1.103 57.530 56.400 0.046 0.000 0.806 129 E CB -0.185 29.550 29.700 0.060 0.000 0.750 129 E HN 0.237 nan 8.360 nan 0.000 0.458 130 V N 1.665 121.626 119.914 0.077 0.000 2.343 130 V HA -0.220 3.900 4.120 0.000 0.000 0.247 130 V C 2.521 178.594 176.094 -0.034 0.000 1.051 130 V CA 1.270 63.617 62.300 0.078 0.000 1.036 130 V CB -0.501 31.457 31.823 0.225 0.000 0.654 130 V HN 0.196 nan 8.190 nan 0.000 0.451 131 L N -0.455 120.700 121.223 -0.114 0.000 2.141 131 L HA -0.122 4.219 4.340 0.000 0.000 0.209 131 L C 2.748 179.469 176.870 -0.249 0.000 1.094 131 L CA 1.238 55.883 54.840 -0.325 0.000 0.763 131 L CB -0.509 41.247 42.059 -0.505 0.000 0.908 131 L HN 0.371 nan 8.230 nan 0.000 0.437 132 E N 0.046 120.151 120.200 -0.157 0.000 2.072 132 E HA -0.150 4.200 4.350 0.000 0.000 0.191 132 E C 2.168 178.621 176.600 -0.245 0.000 0.985 132 E CA 1.338 57.676 56.400 -0.105 0.000 0.801 132 E CB -0.316 29.404 29.700 0.033 0.000 0.750 132 E HN 0.518 nan 8.360 nan 0.000 0.452 133 G N 1.534 110.184 108.800 -0.249 0.000 2.418 133 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 133 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 133 G C 1.753 176.434 174.900 -0.366 0.000 1.158 133 G CA 0.463 45.325 45.100 -0.397 0.000 0.771 133 G HN 0.123 nan 8.290 nan 0.000 0.545 134 L N 0.038 121.052 121.223 -0.348 0.000 2.056 134 L HA -0.039 4.301 4.340 0.000 0.000 0.207 134 L C 2.805 179.220 176.870 -0.758 0.000 1.078 134 L CA 1.414 55.928 54.840 -0.542 0.000 0.749 134 L CB -0.316 41.477 42.059 -0.443 0.000 0.901 134 L HN 0.255 nan 8.230 nan 0.000 0.433 135 E N 0.011 119.941 120.200 -0.450 0.000 2.085 135 E HA -0.298 4.052 4.350 0.000 0.000 0.194 135 E C 2.037 178.487 176.600 -0.250 0.000 0.994 135 E CA 1.615 57.835 56.400 -0.300 0.000 0.801 135 E CB -0.420 29.175 29.700 -0.175 0.000 0.743 135 E HN 0.451 nan 8.360 nan 0.000 0.453 136 Y N 0.648 120.718 120.300 -0.384 0.000 2.114 136 Y HA -0.150 4.400 4.550 0.001 0.000 0.284 136 Y C 1.928 177.646 175.900 -0.303 0.000 1.143 136 Y CA 1.988 59.888 58.100 -0.332 0.000 1.135 136 Y CB -0.409 37.736 38.460 -0.525 0.000 0.980 136 Y HN 0.064 nan 8.280 nan 0.000 0.499 137 L N -0.549 120.355 121.223 -0.530 0.000 2.042 137 L HA -0.294 4.046 4.340 0.000 0.000 0.210 137 L C 2.442 179.142 176.870 -0.283 0.000 1.076 137 L CA 1.970 56.491 54.840 -0.532 0.000 0.749 137 L CB -0.822 40.989 42.059 -0.414 0.000 0.893 137 L HN 0.420 nan 8.230 nan 0.000 0.432 138 H N -0.495 118.393 119.070 -0.303 0.000 2.326 138 H HA -0.106 4.450 4.556 0.000 0.000 0.301 138 H C 2.259 177.343 175.328 -0.407 0.000 1.081 138 H CA 0.658 56.494 56.048 -0.353 0.000 1.334 138 H CB 0.153 29.644 29.762 -0.451 0.000 1.385 138 H HN 0.205 nan 8.280 nan 0.000 0.504 139 K N 0.732 120.990 120.400 -0.238 0.000 2.074 139 K HA -0.153 4.167 4.320 0.000 0.000 0.209 139 K C 1.359 177.821 176.600 -0.230 0.000 1.048 139 K CA 1.081 57.232 56.287 -0.226 0.000 0.926 139 K CB -0.107 32.285 32.500 -0.181 0.000 0.713 139 K HN 0.210 nan 8.250 nan 0.000 0.444 140 N N -0.011 118.493 118.700 -0.326 0.000 2.501 140 N HA -0.028 4.712 4.740 0.000 0.000 0.195 140 N C 0.471 175.883 175.510 -0.164 0.000 1.213 140 N CA 0.870 53.749 53.050 -0.285 0.000 0.864 140 N CB 0.322 38.528 38.487 -0.469 0.000 0.999 140 N HN 0.415 nan 8.380 nan 0.000 0.454 141 G N 0.053 108.772 108.800 -0.135 0.000 2.176 141 G HA2 -0.248 3.712 3.960 0.000 0.000 0.252 141 G HA3 -0.248 3.712 3.960 0.000 0.000 0.252 141 G C -0.070 174.826 174.900 -0.007 0.000 1.024 141 G CA 0.103 45.163 45.100 -0.067 0.000 0.755 141 G HN 0.267 nan 8.290 nan 0.000 0.507 142 Q N -0.965 118.844 119.800 0.014 0.000 2.297 142 Q HA 0.811 5.152 4.340 0.000 0.000 0.269 142 Q C 0.277 176.430 176.000 0.257 0.000 1.051 142 Q CA -0.589 55.296 55.803 0.138 0.000 0.869 142 Q CB 2.016 30.837 28.738 0.137 0.000 1.346 142 Q HN 0.436 nan 8.270 nan 0.000 0.457 143 I N 0.505 121.281 120.570 0.343 0.000 2.582 143 I HA 0.182 4.352 4.170 0.000 0.000 0.292 143 I C 1.097 177.507 176.117 0.489 0.000 1.066 143 I CA -0.609 60.930 61.300 0.399 0.000 1.053 143 I CB 2.128 40.306 38.000 0.296 0.000 1.241 143 I HN 0.668 nan 8.210 nan 0.000 0.421 144 H N 5.769 125.090 119.070 0.417 0.000 2.343 144 H HA 0.102 4.658 4.556 0.000 0.000 0.303 144 H C 1.107 176.613 175.328 0.297 0.000 1.068 144 H CA 1.932 58.228 56.048 0.413 0.000 1.359 144 H CB 0.509 30.453 29.762 0.304 0.000 1.402 144 H HN 0.675 nan 8.280 nan 0.000 0.515 145 R N -1.085 119.663 120.500 0.414 0.000 3.606 145 R HA -0.171 4.170 4.340 0.000 0.000 0.439 145 R C -0.319 176.151 176.300 0.283 0.000 0.585 145 R CA 1.468 57.739 56.100 0.284 0.000 1.521 145 R CB -1.382 29.033 30.300 0.191 0.000 2.112 145 R HN 0.320 nan 8.270 nan 0.000 0.375 146 D N 0.632 121.328 120.400 0.494 0.000 2.952 146 D HA 0.210 4.850 4.640 0.000 0.000 0.373 146 D C -0.902 175.602 176.300 0.340 0.000 1.360 146 D CA -0.099 54.115 54.000 0.357 0.000 0.788 146 D CB 0.804 41.751 40.800 0.245 0.000 1.192 146 D HN -0.010 nan 8.370 nan 0.000 0.462 147 V N 2.465 122.514 119.914 0.226 0.000 2.479 147 V HA 0.268 4.388 4.120 0.000 0.000 0.281 147 V C 0.354 176.490 176.094 0.069 0.000 1.031 147 V CA 0.425 62.751 62.300 0.043 0.000 1.038 147 V CB 0.221 32.094 31.823 0.084 0.000 0.981 147 V HN 0.319 nan 8.190 nan 0.000 0.478 148 K N 3.370 123.788 120.400 0.031 0.000 2.625 148 K HA 0.712 5.033 4.320 0.000 0.000 0.284 148 K C 0.466 177.067 176.600 0.003 0.000 0.984 148 K CA -0.315 55.984 56.287 0.020 0.000 0.865 148 K CB 1.362 33.889 32.500 0.045 0.000 1.468 148 K HN 0.301 nan 8.250 nan 0.000 0.407 149 A N 1.158 123.971 122.820 -0.012 0.000 1.948 149 A HA -0.126 4.194 4.320 0.000 0.000 0.220 149 A C 1.964 179.552 177.584 0.006 0.000 1.177 149 A CA 2.265 54.297 52.037 -0.010 0.000 0.636 149 A CB -1.467 17.520 19.000 -0.020 0.000 0.815 149 A HN 0.909 nan 8.150 nan 0.000 0.449 150 G N -1.140 107.668 108.800 0.014 0.000 2.559 150 G HA2 -0.141 3.819 3.960 0.000 0.000 0.216 150 G HA3 -0.141 3.819 3.960 0.000 0.000 0.216 150 G C 0.924 175.844 174.900 0.033 0.000 1.126 150 G CA 0.808 45.921 45.100 0.022 0.000 0.778 150 G HN 0.517 nan 8.290 nan 0.000 0.543 151 N N 0.062 118.786 118.700 0.040 0.000 2.234 151 N HA 0.231 4.971 4.740 0.000 0.000 0.227 151 N C -0.317 175.213 175.510 0.033 0.000 1.151 151 N CA -0.061 53.023 53.050 0.056 0.000 0.865 151 N CB 0.766 39.313 38.487 0.100 0.000 1.066 151 N HN 0.241 nan 8.380 nan 0.000 0.515 152 I N 1.766 122.349 120.570 0.022 0.000 2.359 152 I HA 0.289 4.460 4.170 0.000 0.000 0.284 152 I C -0.333 175.798 176.117 0.023 0.000 1.018 152 I CA -0.408 60.904 61.300 0.021 0.000 1.173 152 I CB 1.170 39.183 38.000 0.021 0.000 1.326 152 I HN -0.297 nan 8.210 nan 0.000 0.462 153 L N 6.651 127.889 121.223 0.026 0.000 2.334 153 L HA 0.600 4.940 4.340 0.000 0.000 0.275 153 L C -0.515 176.368 176.870 0.021 0.000 1.036 153 L CA -0.873 53.980 54.840 0.021 0.000 0.807 153 L CB 1.841 43.912 42.059 0.020 0.000 1.231 153 L HN 0.428 nan 8.230 nan 0.000 0.438 154 L N 1.447 122.681 121.223 0.017 0.000 2.313 154 L HA 0.569 4.909 4.340 0.000 0.000 0.283 154 L C 0.562 177.443 176.870 0.018 0.000 1.013 154 L CA -0.473 54.379 54.840 0.018 0.000 0.816 154 L CB 1.667 43.735 42.059 0.015 0.000 1.236 154 L HN 0.631 nan 8.230 nan 0.000 0.419 155 G N 0.527 109.340 108.800 0.021 0.000 2.537 155 G HA2 0.140 4.100 3.960 0.000 0.000 0.273 155 G HA3 0.140 4.100 3.960 0.000 0.000 0.273 155 G C 0.438 175.351 174.900 0.022 0.000 1.189 155 G CA -0.310 44.804 45.100 0.024 0.000 0.881 155 G HN 0.810 nan 8.290 nan 0.000 0.535 156 E N -0.172 120.042 120.200 0.024 0.000 2.265 156 E HA -0.155 4.195 4.350 0.000 0.000 0.196 156 E C 1.339 177.952 176.600 0.021 0.000 0.996 156 E CA 1.231 57.644 56.400 0.022 0.000 0.832 156 E CB 0.175 29.890 29.700 0.026 0.000 0.756 156 E HN 0.625 nan 8.360 nan 0.000 0.491 157 D N -1.213 119.201 120.400 0.024 0.000 2.336 157 D HA 0.001 4.641 4.640 0.000 0.000 0.229 157 D C 1.205 177.516 176.300 0.018 0.000 1.061 157 D CA 0.786 54.799 54.000 0.021 0.000 0.875 157 D CB -0.059 40.755 40.800 0.023 0.000 0.904 157 D HN 0.236 nan 8.370 nan 0.000 0.525 158 G N 0.400 109.211 108.800 0.018 0.000 2.162 158 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 158 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 158 G C 0.386 175.299 174.900 0.020 0.000 0.976 158 G CA 0.519 45.630 45.100 0.018 0.000 0.655 158 G HN 0.825 nan 8.290 nan 0.000 0.533 159 S N -0.935 114.778 115.700 0.021 0.000 2.592 159 S HA 0.659 5.129 4.470 0.000 0.000 0.271 159 S C 0.078 174.694 174.600 0.027 0.000 1.326 159 S CA -0.117 58.097 58.200 0.023 0.000 1.024 159 S CB 2.464 65.676 63.200 0.021 0.000 0.921 159 S HN 1.076 nan 8.310 nan 0.000 0.527 160 V N 3.251 123.184 119.914 0.032 0.000 2.409 160 V HA 0.468 4.588 4.120 0.000 0.000 0.291 160 V C -0.334 175.783 176.094 0.040 0.000 1.020 160 V CA -0.564 61.758 62.300 0.037 0.000 0.848 160 V CB 0.988 32.840 31.823 0.047 0.000 0.990 160 V HN 0.959 nan 8.190 nan 0.000 0.430 161 Q N 4.529 124.351 119.800 0.036 0.000 2.323 161 Q HA 0.606 4.946 4.340 0.000 0.000 0.271 161 Q C -1.155 174.867 176.000 0.036 0.000 1.048 161 Q CA -0.690 55.136 55.803 0.038 0.000 0.792 161 Q CB 3.167 31.925 28.738 0.034 0.000 1.280 161 Q HN 0.642 nan 8.270 nan 0.000 0.441 162 I N 1.776 122.367 120.570 0.034 0.000 2.441 162 I HA 0.410 4.580 4.170 0.000 0.000 0.287 162 I C 0.182 176.363 176.117 0.108 0.000 1.049 162 I CA -0.293 61.025 61.300 0.030 0.000 1.381 162 I CB 0.972 38.952 38.000 -0.033 0.000 1.409 162 I HN 0.599 nan 8.210 nan 0.000 0.523 163 A N 3.823 126.726 122.820 0.138 0.000 2.294 163 A HA 0.563 4.883 4.320 0.000 0.000 0.330 163 A C 0.214 177.981 177.584 0.306 0.000 1.133 163 A CA -0.284 51.853 52.037 0.167 0.000 0.836 163 A CB 0.791 19.847 19.000 0.093 0.000 1.190 163 A HN 0.838 nan 8.150 nan 0.000 0.492 164 D N -1.912 118.604 120.400 0.193 0.000 3.070 164 D HA -0.163 4.478 4.640 0.000 0.000 0.210 164 D C -0.200 176.087 176.300 -0.022 0.000 1.103 164 D CA 1.314 55.376 54.000 0.102 0.000 0.980 164 D CB -1.893 38.975 40.800 0.113 0.000 1.100 164 D HN 0.523 nan 8.370 nan 0.000 0.423 165 F N 1.013 120.919 119.950 -0.072 0.000 2.629 165 F HA 0.318 4.845 4.527 0.000 0.000 0.377 165 F C 1.637 177.331 175.800 -0.176 0.000 1.101 165 F CA 2.104 59.973 58.000 -0.218 0.000 1.301 165 F CB 0.137 39.127 39.000 -0.018 0.000 1.062 165 F HN 0.341 nan 8.300 nan 0.000 0.583 166 G N 4.046 112.115 108.800 -1.218 0.000 2.578 166 G HA2 -0.253 3.707 3.960 0.000 0.000 0.232 166 G HA3 -0.253 3.707 3.960 0.000 0.000 0.232 166 G C 0.523 175.162 174.900 -0.436 0.000 1.176 166 G CA -0.273 44.268 45.100 -0.931 0.000 0.968 166 G HN 0.889 nan 8.290 nan 0.000 0.583 167 V N 0.944 120.664 119.914 -0.324 0.000 2.252 167 V HA -0.189 3.931 4.120 0.000 0.000 0.249 167 V C 3.119 179.207 176.094 -0.011 0.000 1.056 167 V CA 3.423 65.628 62.300 -0.158 0.000 1.022 167 V CB -1.034 30.709 31.823 -0.135 0.000 0.641 167 V HN 0.771 nan 8.190 nan 0.000 0.445 168 S N -0.121 115.546 115.700 -0.055 0.000 2.353 168 S HA -0.219 4.251 4.470 0.000 0.000 0.222 168 S C 2.203 176.802 174.600 -0.002 0.000 1.035 168 S CA 1.591 59.782 58.200 -0.014 0.000 1.025 168 S CB -0.587 62.602 63.200 -0.018 0.000 0.902 168 S HN 0.674 nan 8.310 nan 0.000 0.440 169 A N 0.947 123.735 122.820 -0.053 0.000 1.902 169 A HA -0.092 4.228 4.320 0.000 0.000 0.217 169 A C 1.912 179.504 177.584 0.014 0.000 1.181 169 A CA 1.617 53.623 52.037 -0.052 0.000 0.623 169 A CB -0.956 17.904 19.000 -0.233 0.000 0.818 169 A HN 0.512 nan 8.150 nan 0.000 0.443 170 F N 0.763 120.629 119.950 -0.140 0.000 2.065 170 F HA -0.214 4.313 4.527 0.000 0.000 0.298 170 F C 1.920 177.685 175.800 -0.058 0.000 1.112 170 F CA 2.136 60.077 58.000 -0.098 0.000 1.212 170 F CB -0.322 38.595 39.000 -0.139 0.000 0.975 170 F HN 0.150 nan 8.300 nan 0.000 0.476 171 L N -0.013 121.239 121.223 0.048 0.000 2.093 171 L HA -0.154 4.186 4.340 0.000 0.000 0.208 171 L C 2.788 179.605 176.870 -0.089 0.000 1.085 171 L CA 1.008 55.810 54.840 -0.063 0.000 0.755 171 L CB -1.233 40.858 42.059 0.053 0.000 0.904 171 L HN 0.291 nan 8.230 nan 0.000 0.435 172 A N -0.075 122.720 122.820 -0.042 0.000 2.019 172 A HA -0.161 4.159 4.320 0.000 0.000 0.219 172 A C 2.066 179.620 177.584 -0.050 0.000 1.164 172 A CA 2.019 54.039 52.037 -0.028 0.000 0.644 172 A CB -0.683 18.322 19.000 0.008 0.000 0.805 172 A HN 0.504 nan 8.150 nan 0.000 0.449 173 T N -5.434 109.069 114.554 -0.086 0.000 3.174 173 T HA 0.482 4.832 4.350 0.000 0.000 0.269 173 T C 1.017 175.629 174.700 -0.146 0.000 1.017 173 T CA 0.869 62.917 62.100 -0.087 0.000 0.899 173 T CB 0.305 69.146 68.868 -0.044 0.000 1.077 173 T HN 1.585 nan 8.240 nan 0.000 0.552 174 G N -0.043 108.638 108.800 -0.198 0.000 2.184 174 G HA2 0.262 4.222 3.960 0.000 0.000 0.206 174 G HA3 0.262 4.222 3.960 0.000 0.000 0.206 174 G C 0.930 175.636 174.900 -0.324 0.000 0.995 174 G CA 0.156 45.135 45.100 -0.202 0.000 0.651 174 G HN 1.655 nan 8.290 nan 0.000 0.511 175 G N -0.087 108.335 108.800 -0.631 0.000 2.509 175 G HA2 -0.053 3.907 3.960 0.000 0.000 0.259 175 G HA3 -0.053 3.907 3.960 0.000 0.000 0.259 175 G C -0.012 174.447 174.900 -0.736 0.000 1.169 175 G CA 0.990 45.375 45.100 -1.192 0.000 0.953 175 G HN 1.112 nan 8.290 nan 0.000 0.563 190 P HA 0.285 nan 4.420 nan 0.000 0.244 190 P C 1.036 178.377 177.300 0.067 0.000 1.632 190 P CA -0.253 62.916 63.100 0.115 0.000 0.944 190 P CB -0.807 30.927 31.700 0.057 0.000 1.569 191 C N -1.178 118.103 119.300 -0.031 0.000 2.403 191 C HA -0.081 4.379 4.460 0.000 0.000 0.279 191 C C 2.065 176.793 174.990 -0.436 0.000 1.269 191 C CA 0.536 59.310 59.018 -0.406 0.000 1.774 191 C CB -1.317 25.840 27.740 -0.970 0.000 1.993 191 C HN 0.522 nan 8.230 nan 0.000 0.496 192 W N -0.676 120.620 121.300 -0.008 0.000 3.278 192 W HA 0.360 5.020 4.660 0.000 0.000 0.308 192 W C 0.963 177.476 176.519 -0.010 0.000 1.253 192 W CA -0.408 56.932 57.345 -0.009 0.000 1.759 192 W CB -0.347 29.108 29.460 -0.008 0.000 1.093 192 W HN 0.311 nan 8.180 nan 0.000 0.648 193 M N 1.599 121.309 119.600 0.184 0.000 2.185 193 M HA 0.513 4.993 4.480 0.000 0.000 0.357 193 M C 0.454 176.789 176.300 0.059 0.000 1.260 193 M CA 0.074 55.444 55.300 0.117 0.000 1.124 193 M CB 1.043 33.701 32.600 0.097 0.000 1.600 193 M HN -0.135 nan 8.290 nan 0.000 0.467 194 A N 7.072 129.919 122.820 0.046 0.000 2.466 194 A HA 0.333 4.653 4.320 0.000 0.000 0.238 194 A C -1.817 175.770 177.584 0.005 0.000 1.074 194 A CA -1.203 50.846 52.037 0.020 0.000 0.774 194 A CB -0.566 18.443 19.000 0.015 0.000 1.015 194 A HN 0.796 nan 8.150 nan 0.000 0.498 195 P HA -0.238 nan 4.420 nan 0.000 0.216 195 P C 1.195 178.484 177.300 -0.018 0.000 1.153 195 P CA 1.805 64.896 63.100 -0.015 0.000 0.858 195 P CB -0.028 31.659 31.700 -0.022 0.000 0.789 196 E N 0.326 120.514 120.200 -0.021 0.000 2.204 196 E HA -0.085 4.265 4.350 0.000 0.000 0.194 196 E C 1.850 178.439 176.600 -0.019 0.000 0.989 196 E CA 1.193 57.577 56.400 -0.027 0.000 0.824 196 E CB -1.387 28.294 29.700 -0.032 0.000 0.756 196 E HN 0.115 nan 8.360 nan 0.000 0.477 197 V N 1.723 121.632 119.914 -0.008 0.000 2.379 197 V HA -0.219 3.902 4.120 0.000 0.000 0.245 197 V C 2.784 178.879 176.094 0.002 0.000 1.044 197 V CA 1.905 64.205 62.300 -0.001 0.000 1.036 197 V CB -0.641 31.188 31.823 0.010 0.000 0.664 197 V HN 0.164 nan 8.190 nan 0.000 0.453 198 M N -0.095 119.506 119.600 0.002 0.000 2.082 198 M HA -0.250 4.231 4.480 0.000 0.000 0.258 198 M C 2.350 178.647 176.300 -0.004 0.000 1.069 198 M CA 2.217 57.517 55.300 0.000 0.000 1.102 198 M CB -0.531 32.066 32.600 -0.004 0.000 1.336 198 M HN 0.342 nan 8.290 nan 0.000 0.404 199 E N 1.065 121.258 120.200 -0.011 0.000 2.058 199 E HA -0.249 4.101 4.350 0.000 0.000 0.194 199 E C 1.876 178.478 176.600 0.003 0.000 0.997 199 E CA 2.102 58.495 56.400 -0.012 0.000 0.801 199 E CB -0.288 29.394 29.700 -0.030 0.000 0.746 199 E HN 0.703 nan 8.360 nan 0.000 0.450 200 Q N -0.704 119.096 119.800 0.000 0.000 2.245 200 Q HA -0.009 4.332 4.340 0.000 0.000 0.201 200 Q C 2.071 178.078 176.000 0.012 0.000 0.955 200 Q CA 1.193 57.003 55.803 0.011 0.000 0.870 200 Q CB -0.151 28.588 28.738 0.002 0.000 0.945 200 Q HN 0.147 nan 8.270 nan 0.000 0.461 201 V N 2.396 122.314 119.914 0.006 0.000 2.358 201 V HA -0.261 3.859 4.120 0.000 0.000 0.246 201 V C 2.578 178.673 176.094 0.001 0.000 1.047 201 V CA 2.368 64.671 62.300 0.005 0.000 1.035 201 V CB -0.574 31.253 31.823 0.007 0.000 0.658 201 V HN 0.586 nan 8.190 nan 0.000 0.452 202 R N 0.315 120.815 120.500 0.001 0.000 2.275 202 R HA 0.300 4.641 4.340 0.000 0.000 0.199 202 R C 1.273 177.564 176.300 -0.014 0.000 0.989 202 R CA 0.878 56.974 56.100 -0.007 0.000 1.016 202 R CB -0.349 29.946 30.300 -0.008 0.000 0.918 202 R HN 0.427 nan 8.270 nan 0.000 0.473 203 G N 0.789 109.593 108.800 0.007 0.000 2.569 203 G HA2 -0.348 3.612 3.960 0.000 0.000 0.259 203 G HA3 -0.348 3.612 3.960 0.000 0.000 0.259 203 G C -0.465 174.480 174.900 0.075 0.000 1.263 203 G CA 0.334 45.443 45.100 0.015 0.000 0.928 203 G HN 0.639 nan 8.290 nan 0.000 0.572 204 Y N -0.395 119.881 120.300 -0.039 0.000 2.677 204 Y HA 0.787 5.337 4.550 0.000 0.000 0.334 204 Y C -0.256 175.614 175.900 -0.050 0.000 1.154 204 Y CA -0.371 57.694 58.100 -0.059 0.000 1.070 204 Y CB 1.293 39.712 38.460 -0.070 0.000 1.294 204 Y HN 1.050 nan 8.280 nan 0.000 0.475 205 D N -0.081 120.351 120.400 0.053 0.000 2.837 205 D HA 0.157 4.798 4.640 0.000 0.000 0.294 205 D C 0.593 176.882 176.300 -0.019 0.000 1.158 205 D CA -0.567 53.403 54.000 -0.051 0.000 1.073 205 D CB -0.203 40.538 40.800 -0.098 0.000 1.419 205 D HN 0.592 nan 8.370 nan 0.000 0.584 206 F N -0.115 119.766 119.950 -0.116 0.000 2.307 206 F HA 0.076 4.603 4.527 0.000 0.000 0.301 206 F C 1.590 177.242 175.800 -0.246 0.000 1.076 206 F CA 0.654 58.448 58.000 -0.342 0.000 1.383 206 F CB -0.643 37.875 39.000 -0.804 0.000 1.055 206 F HN -0.020 nan 8.300 nan 0.000 0.526 207 K N 1.464 121.330 120.400 -0.890 0.000 2.280 207 K HA -0.028 4.293 4.320 0.000 0.000 0.202 207 K C 2.345 178.889 176.600 -0.093 0.000 1.047 207 K CA 1.025 57.010 56.287 -0.503 0.000 0.942 207 K CB -0.886 31.298 32.500 -0.527 0.000 0.739 207 K HN 0.481 nan 8.250 nan 0.000 0.457 208 A N 1.913 124.719 122.820 -0.022 0.000 1.940 208 A HA -0.208 4.112 4.320 0.000 0.000 0.219 208 A C 1.732 179.423 177.584 0.177 0.000 1.176 208 A CA 1.905 53.980 52.037 0.064 0.000 0.631 208 A CB -0.349 18.674 19.000 0.038 0.000 0.814 208 A HN 0.188 nan 8.150 nan 0.000 0.446 209 D N -0.149 120.385 120.400 0.223 0.000 2.178 209 D HA -0.109 4.531 4.640 0.000 0.000 0.201 209 D C 1.787 178.281 176.300 0.324 0.000 0.980 209 D CA 0.819 55.010 54.000 0.320 0.000 0.842 209 D CB -0.156 40.927 40.800 0.472 0.000 0.948 209 D HN 0.368 nan 8.370 nan 0.000 0.472 210 I N 0.086 120.819 120.570 0.271 0.000 2.353 210 I HA -0.186 3.985 4.170 0.000 0.000 0.248 210 I C 2.344 178.631 176.117 0.284 0.000 1.119 210 I CA 0.546 61.994 61.300 0.246 0.000 1.417 210 I CB -1.125 36.966 38.000 0.152 0.000 1.078 210 I HN 0.263 nan 8.210 nan 0.000 0.421 211 W N 2.474 123.825 121.300 0.086 0.000 2.333 211 W HA -0.220 4.440 4.660 0.000 0.000 0.316 211 W C 2.501 179.063 176.519 0.072 0.000 1.215 211 W CA 1.920 59.298 57.345 0.055 0.000 1.278 211 W CB -0.534 28.931 29.460 0.008 0.000 1.154 211 W HN 0.092 nan 8.180 nan 0.000 0.486 212 S N 0.772 116.721 115.700 0.415 0.000 2.400 212 S HA -0.242 4.228 4.470 0.000 0.000 0.232 212 S C 1.560 176.245 174.600 0.140 0.000 1.025 212 S CA 1.648 60.012 58.200 0.274 0.000 0.993 212 S CB -1.059 62.298 63.200 0.261 0.000 0.808 212 S HN 0.359 nan 8.310 nan 0.000 0.478 213 F N 2.566 122.545 119.950 0.048 0.000 2.134 213 F HA -0.009 4.519 4.527 0.000 0.000 0.299 213 F C 2.300 178.061 175.800 -0.066 0.000 1.097 213 F CA 1.353 59.361 58.000 0.012 0.000 1.264 213 F CB -0.892 38.138 39.000 0.049 0.000 1.001 213 F HN 0.224 nan 8.300 nan 0.000 0.479 214 G N 0.961 109.720 108.800 -0.068 0.000 2.432 214 G HA2 -0.203 3.757 3.960 0.000 0.000 0.219 214 G HA3 -0.203 3.757 3.960 0.000 0.000 0.219 214 G C 1.633 176.281 174.900 -0.419 0.000 1.135 214 G CA 0.988 45.902 45.100 -0.310 0.000 0.767 214 G HN 0.371 nan 8.290 nan 0.000 0.550 215 I N 1.458 121.806 120.570 -0.370 0.000 2.252 215 I HA -0.108 4.062 4.170 0.000 0.000 0.245 215 I C 2.827 178.807 176.117 -0.228 0.000 1.102 215 I CA 1.403 62.535 61.300 -0.281 0.000 1.385 215 I CB -1.486 36.438 38.000 -0.125 0.000 1.064 215 I HN 0.101 nan 8.210 nan 0.000 0.414 216 T N 1.391 115.810 114.554 -0.225 0.000 2.788 216 T HA -0.079 4.272 4.350 0.000 0.000 0.268 216 T C 2.084 176.625 174.700 -0.266 0.000 1.044 216 T CA 1.421 63.394 62.100 -0.212 0.000 1.139 216 T CB -0.225 68.520 68.868 -0.206 0.000 0.867 216 T HN 0.447 nan 8.240 nan 0.000 0.454 217 A N 1.220 123.804 122.820 -0.393 0.000 1.902 217 A HA -0.035 4.285 4.320 0.000 0.000 0.217 217 A C 2.274 179.724 177.584 -0.223 0.000 1.181 217 A CA 1.202 53.059 52.037 -0.301 0.000 0.623 217 A CB -0.774 17.962 19.000 -0.439 0.000 0.818 217 A HN 0.521 nan 8.150 nan 0.000 0.443 218 I N -0.577 119.808 120.570 -0.308 0.000 2.179 218 I HA -0.277 3.893 4.170 0.000 0.000 0.242 218 I C 2.608 178.608 176.117 -0.195 0.000 1.088 218 I CA 1.881 63.017 61.300 -0.274 0.000 1.357 218 I CB -0.376 37.449 38.000 -0.292 0.000 1.051 218 I HN 0.579 nan 8.210 nan 0.000 0.409 219 E N 1.453 121.552 120.200 -0.169 0.000 2.118 219 E HA -0.216 4.134 4.350 0.000 0.000 0.195 219 E C 2.266 178.803 176.600 -0.105 0.000 0.992 219 E CA 1.142 57.462 56.400 -0.133 0.000 0.804 219 E CB 0.007 29.642 29.700 -0.108 0.000 0.741 219 E HN 0.494 nan 8.360 nan 0.000 0.458 220 L N -0.101 121.067 121.223 -0.092 0.000 2.291 220 L HA 0.002 4.342 4.340 0.000 0.000 0.214 220 L C 2.513 179.355 176.870 -0.047 0.000 1.120 220 L CA 0.777 55.587 54.840 -0.051 0.000 0.799 220 L CB -0.428 41.617 42.059 -0.024 0.000 0.925 220 L HN 0.196 nan 8.230 nan 0.000 0.446 221 A N 0.418 123.168 122.820 -0.117 0.000 1.911 221 A HA -0.089 4.231 4.320 0.000 0.000 0.212 221 A C 2.310 179.834 177.584 -0.100 0.000 1.189 221 A CA 1.569 53.459 52.037 -0.245 0.000 0.639 221 A CB -0.461 18.189 19.000 -0.584 0.000 0.839 221 A HN 0.425 nan 8.150 nan 0.000 0.449 222 T N -5.497 108.994 114.554 -0.105 0.000 3.022 222 T HA 0.424 4.774 4.350 0.000 0.000 0.250 222 T C 1.401 176.066 174.700 -0.058 0.000 1.060 222 T CA 1.167 63.238 62.100 -0.049 0.000 1.013 222 T CB 0.490 69.307 68.868 -0.084 0.000 0.982 222 T HN 1.668 nan 8.240 nan 0.000 0.508 223 G N 0.916 109.664 108.800 -0.087 0.000 2.195 223 G HA2 0.158 4.118 3.960 0.000 0.000 0.246 223 G HA3 0.158 4.118 3.960 0.000 0.000 0.246 223 G C 0.203 174.997 174.900 -0.177 0.000 0.984 223 G CA -0.288 44.745 45.100 -0.112 0.000 0.633 223 G HN 1.473 nan 8.290 nan 0.000 0.525 224 A N -0.963 121.717 122.820 -0.234 0.000 2.606 224 A HA 1.023 5.344 4.320 0.000 0.000 0.293 224 A C 0.124 177.576 177.584 -0.219 0.000 1.082 224 A CA 0.442 52.281 52.037 -0.330 0.000 0.685 224 A CB 0.760 19.256 19.000 -0.841 0.000 1.284 224 A HN 2.075 nan 8.150 nan 0.000 0.408 225 A N 1.552 124.308 122.820 -0.108 0.000 2.425 225 A HA 0.586 4.907 4.320 0.000 0.000 0.242 225 A C -1.505 176.099 177.584 0.034 0.000 1.077 225 A CA -0.842 51.177 52.037 -0.030 0.000 0.781 225 A CB -0.473 18.556 19.000 0.048 0.000 1.020 225 A HN 0.526 nan 8.150 nan 0.000 0.494 226 P HA -0.169 nan 4.420 nan 0.000 0.216 226 P C 0.089 177.334 177.300 -0.092 0.000 1.157 226 P CA 1.720 64.706 63.100 -0.190 0.000 0.880 226 P CB -0.056 31.334 31.700 -0.516 0.000 0.791 227 Y N -1.541 118.883 120.300 0.207 0.000 2.683 227 Y HA 0.052 4.602 4.550 0.000 0.000 0.297 227 Y C 2.127 178.165 175.900 0.231 0.000 1.147 227 Y CA -0.486 57.757 58.100 0.238 0.000 1.274 227 Y CB -1.548 36.992 38.460 0.134 0.000 1.143 227 Y HN 0.278 nan 8.280 nan 0.000 0.527 228 H N -0.923 118.273 119.070 0.210 0.000 2.489 228 H HA -0.074 4.482 4.556 0.000 0.000 0.293 228 H C 1.070 176.451 175.328 0.088 0.000 1.066 228 H CA 1.143 57.266 56.048 0.125 0.000 1.305 228 H CB 0.109 29.902 29.762 0.052 0.000 1.386 228 H HN 0.261 nan 8.280 nan 0.000 0.551 229 K N -0.124 119.917 120.400 -0.598 0.000 2.525 229 K HA 0.070 4.391 4.320 0.000 0.000 0.192 229 K C -0.509 175.817 176.600 -0.457 0.000 1.029 229 K CA 0.101 56.034 56.287 -0.589 0.000 1.029 229 K CB 0.181 32.244 32.500 -0.728 0.000 0.814 229 K HN 0.225 nan 8.250 nan 0.000 0.503 230 Y N 0.679 120.944 120.300 -0.058 0.000 2.487 230 Y HA 0.272 4.823 4.550 0.000 0.000 0.337 230 Y C -1.933 173.959 175.900 -0.013 0.000 1.076 230 Y CA -3.013 55.071 58.100 -0.027 0.000 1.115 230 Y CB 0.738 39.189 38.460 -0.015 0.000 1.235 230 Y HN -0.032 nan 8.280 nan 0.000 0.468 231 P HA 0.062 nan 4.420 nan 0.000 0.270 231 P C -2.332 175.010 177.300 0.070 0.000 1.223 231 P CA -1.168 61.978 63.100 0.077 0.000 0.785 231 P CB 0.604 32.336 31.700 0.053 0.000 0.923 232 P HA -0.152 nan 4.420 nan 0.000 0.216 232 P C 1.708 179.010 177.300 0.003 0.000 1.154 232 P CA 1.973 65.090 63.100 0.028 0.000 0.865 232 P CB -0.252 31.458 31.700 0.016 0.000 0.789 233 M N -1.427 118.169 119.600 -0.006 0.000 2.288 233 M HA -0.040 4.440 4.480 0.000 0.000 0.266 233 M C 1.755 178.023 176.300 -0.053 0.000 1.072 233 M CA 1.382 56.664 55.300 -0.030 0.000 1.132 233 M CB -1.156 31.427 32.600 -0.028 0.000 1.386 233 M HN -0.016 nan 8.290 nan 0.000 0.432 234 K N 0.247 120.623 120.400 -0.040 0.000 2.211 234 K HA -0.039 4.281 4.320 0.000 0.000 0.203 234 K C 2.018 178.506 176.600 -0.188 0.000 1.050 234 K CA 0.918 57.145 56.287 -0.099 0.000 0.945 234 K CB -0.173 32.298 32.500 -0.047 0.000 0.732 234 K HN 0.197 nan 8.250 nan 0.000 0.451 235 V N 1.803 121.656 119.914 -0.100 0.000 2.407 235 V HA -0.234 3.886 4.120 0.000 0.000 0.248 235 V C 2.291 178.283 176.094 -0.171 0.000 1.055 235 V CA 1.397 63.623 62.300 -0.124 0.000 1.049 235 V CB -0.429 31.423 31.823 0.048 0.000 0.662 235 V HN 0.218 nan 8.190 nan 0.000 0.455 236 L N -1.116 120.034 121.223 -0.122 0.000 2.017 236 L HA -0.202 4.138 4.340 0.000 0.000 0.208 236 L C 2.588 179.358 176.870 -0.168 0.000 1.073 236 L CA 1.585 56.350 54.840 -0.125 0.000 0.745 236 L CB -0.428 41.572 42.059 -0.099 0.000 0.894 236 L HN 0.266 nan 8.230 nan 0.000 0.432 237 M N -1.106 118.383 119.600 -0.184 0.000 2.156 237 M HA -0.120 4.360 4.480 0.000 0.000 0.264 237 M C 2.374 178.511 176.300 -0.272 0.000 1.067 237 M CA 1.597 56.782 55.300 -0.192 0.000 1.131 237 M CB -1.052 31.453 32.600 -0.158 0.000 1.368 237 M HN 0.181 nan 8.290 nan 0.000 0.416 238 L N -0.256 120.712 121.223 -0.426 0.000 2.012 238 L HA -0.251 4.090 4.340 0.000 0.000 0.210 238 L C 2.456 178.964 176.870 -0.604 0.000 1.073 238 L CA 1.485 55.923 54.840 -0.670 0.000 0.748 238 L CB -0.986 40.344 42.059 -1.216 0.000 0.891 238 L HN 0.320 nan 8.230 nan 0.000 0.431 239 T N -0.027 114.237 114.554 -0.483 0.000 2.708 239 T HA -0.175 4.175 4.350 0.000 0.000 0.266 239 T C 1.873 176.526 174.700 -0.078 0.000 1.037 239 T CA 1.339 63.369 62.100 -0.118 0.000 1.146 239 T CB -0.254 68.610 68.868 -0.007 0.000 0.865 239 T HN 0.206 nan 8.240 nan 0.000 0.435 240 L N 1.196 122.337 121.223 -0.137 0.000 2.240 240 L HA -0.001 4.339 4.340 0.000 0.000 0.211 240 L C 2.690 179.507 176.870 -0.088 0.000 1.106 240 L CA 0.921 55.691 54.840 -0.116 0.000 0.793 240 L CB -0.456 41.526 42.059 -0.127 0.000 0.927 240 L HN 0.426 nan 8.230 nan 0.000 0.446 241 Q N -1.007 118.730 119.800 -0.105 0.000 2.280 241 Q HA 0.138 4.478 4.340 0.000 0.000 0.201 241 Q C -0.058 175.910 176.000 -0.054 0.000 0.890 241 Q CA -0.044 55.710 55.803 -0.081 0.000 0.947 241 Q CB 0.380 29.059 28.738 -0.098 0.000 1.081 241 Q HN 0.423 nan 8.270 nan 0.000 0.502 242 N N 1.093 119.776 118.700 -0.029 0.000 2.362 242 N HA 0.217 4.957 4.740 0.000 0.000 0.299 242 N C -1.026 174.529 175.510 0.075 0.000 1.170 242 N CA -0.575 52.494 53.050 0.033 0.000 0.825 242 N CB 1.459 39.995 38.487 0.082 0.000 1.299 242 N HN 0.085 nan 8.380 nan 0.000 0.502 243 D N 1.307 121.752 120.400 0.076 0.000 2.406 243 D HA 0.080 4.720 4.640 0.000 0.000 0.234 243 D C -2.003 174.381 176.300 0.141 0.000 1.196 243 D CA -0.135 53.917 54.000 0.086 0.000 0.881 243 D CB 0.045 40.878 40.800 0.056 0.000 1.205 243 D HN 0.191 nan 8.370 nan 0.000 0.453 244 P HA 0.086 nan 4.420 nan 0.000 0.266 244 P C -2.282 175.052 177.300 0.056 0.000 1.193 244 P CA -0.650 62.573 63.100 0.206 0.000 0.770 244 P CB -0.170 31.602 31.700 0.121 0.000 0.836 245 P HA 0.112 nan 4.420 nan 0.000 0.274 245 P C -0.482 176.691 177.300 -0.212 0.000 1.246 245 P CA -0.094 62.920 63.100 -0.142 0.000 0.795 245 P CB 0.726 32.257 31.700 -0.280 0.000 1.006 246 S N -0.094 115.487 115.700 -0.199 0.000 2.841 246 S HA 0.366 4.836 4.470 0.000 0.000 0.318 246 S C 1.333 175.803 174.600 -0.217 0.000 1.127 246 S CA -0.858 57.213 58.200 -0.216 0.000 0.883 246 S CB 0.268 63.375 63.200 -0.155 0.000 1.271 246 S HN 0.241 nan 8.310 nan 0.000 0.567 247 L N 0.631 121.726 121.223 -0.213 0.000 2.079 247 L HA -0.090 4.250 4.340 0.000 0.000 0.210 247 L C 2.401 179.204 176.870 -0.112 0.000 1.081 247 L CA 1.596 56.326 54.840 -0.183 0.000 0.752 247 L CB -0.672 41.288 42.059 -0.164 0.000 0.896 247 L HN 0.723 nan 8.230 nan 0.000 0.433 248 E N -0.804 119.345 120.200 -0.085 0.000 2.338 248 E HA -0.132 4.218 4.350 0.000 0.000 0.197 248 E C 2.015 178.589 176.600 -0.043 0.000 1.007 248 E CA 1.182 57.556 56.400 -0.044 0.000 0.849 248 E CB -0.154 29.527 29.700 -0.031 0.000 0.774 248 E HN 0.386 nan 8.360 nan 0.000 0.506 249 T N -0.742 113.760 114.554 -0.087 0.000 2.708 249 T HA -0.123 4.228 4.350 0.000 0.000 0.266 249 T C 1.785 176.463 174.700 -0.037 0.000 1.037 249 T CA 1.480 63.522 62.100 -0.096 0.000 1.146 249 T CB -0.291 68.427 68.868 -0.249 0.000 0.865 249 T HN 0.401 nan 8.240 nan 0.000 0.435 250 G N 0.159 108.944 108.800 -0.024 0.000 2.944 250 G HA2 0.315 4.275 3.960 0.000 0.000 0.220 250 G HA3 0.315 4.275 3.960 0.000 0.000 0.220 250 G C 0.397 175.374 174.900 0.128 0.000 1.100 250 G CA -0.251 44.911 45.100 0.104 0.000 0.780 250 G HN 0.426 nan 8.290 nan 0.000 0.539 251 V N 1.130 121.070 119.914 0.044 0.000 2.788 251 V HA -0.016 4.104 4.120 0.000 0.000 0.307 251 V C 1.570 177.705 176.094 0.068 0.000 1.069 251 V CA 0.443 62.769 62.300 0.042 0.000 1.173 251 V CB 1.316 33.151 31.823 0.020 0.000 0.925 251 V HN 0.530 nan 8.190 nan 0.000 0.492 252 Q N 2.846 122.693 119.800 0.078 0.000 2.061 252 Q HA -0.068 4.272 4.340 0.000 0.000 0.204 252 Q C -0.148 175.881 176.000 0.048 0.000 0.984 252 Q CA 1.657 57.505 55.803 0.076 0.000 0.846 252 Q CB 0.067 28.861 28.738 0.092 0.000 0.902 252 Q HN 0.805 nan 8.270 nan 0.000 0.421 253 D N -1.217 119.206 120.400 0.038 0.000 2.756 253 D HA 0.119 4.759 4.640 0.000 0.000 0.226 253 D C -0.057 176.258 176.300 0.025 0.000 1.186 253 D CA -0.421 53.592 54.000 0.022 0.000 0.845 253 D CB 1.506 42.308 40.800 0.004 0.000 1.610 253 D HN -0.145 nan 8.370 nan 0.000 0.465 254 K N 0.583 120.996 120.400 0.021 0.000 2.439 254 K HA -0.080 4.240 4.320 0.000 0.000 0.197 254 K C 1.415 178.031 176.600 0.028 0.000 1.041 254 K CA 0.420 56.722 56.287 0.026 0.000 0.970 254 K CB 0.347 32.859 32.500 0.020 0.000 0.773 254 K HN 0.570 nan 8.250 nan 0.000 0.479 255 E N 1.190 121.398 120.200 0.014 0.000 2.153 255 E HA -0.100 4.251 4.350 0.000 0.000 0.194 255 E C 1.587 178.193 176.600 0.011 0.000 0.988 255 E CA 0.664 57.066 56.400 0.003 0.000 0.811 255 E CB 0.003 29.693 29.700 -0.016 0.000 0.746 255 E HN 0.244 nan 8.360 nan 0.000 0.466 256 M N 0.336 119.953 119.600 0.028 0.000 2.629 256 M HA -0.102 4.378 4.480 0.000 0.000 0.257 256 M C 1.251 177.653 176.300 0.170 0.000 1.071 256 M CA 0.840 56.183 55.300 0.071 0.000 1.077 256 M CB 0.087 32.740 32.600 0.088 0.000 1.423 256 M HN 0.133 nan 8.290 nan 0.000 0.508 257 L N 0.269 121.583 121.223 0.152 0.000 2.741 257 L HA 0.076 4.417 4.340 0.000 0.000 0.237 257 L C 2.011 178.980 176.870 0.165 0.000 1.178 257 L CA -0.113 54.886 54.840 0.265 0.000 0.973 257 L CB -0.432 41.729 42.059 0.170 0.000 1.255 257 L HN 0.314 nan 8.230 nan 0.000 0.498 258 K N 0.193 120.610 120.400 0.028 0.000 2.365 258 K HA -0.049 4.271 4.320 0.000 0.000 0.197 258 K C 1.473 177.969 176.600 -0.172 0.000 1.042 258 K CA 0.553 56.813 56.287 -0.044 0.000 0.987 258 K CB 0.112 32.586 32.500 -0.044 0.000 0.779 258 K HN 0.161 nan 8.250 nan 0.000 0.484 259 K N 0.389 120.533 120.400 -0.425 0.000 2.555 259 K HA 0.010 4.330 4.320 0.000 0.000 0.193 259 K C -0.628 175.504 176.600 -0.780 0.000 1.032 259 K CA 0.489 56.335 56.287 -0.736 0.000 1.004 259 K CB 0.064 31.861 32.500 -1.171 0.000 0.804 259 K HN 0.185 nan 8.250 nan 0.000 0.496 260 Y N -0.737 119.571 120.300 0.014 0.000 2.391 260 Y HA 0.413 4.963 4.550 0.000 0.000 0.341 260 Y C 0.668 176.626 175.900 0.096 0.000 0.965 260 Y CA -1.254 56.882 58.100 0.061 0.000 1.067 260 Y CB 1.985 40.544 38.460 0.166 0.000 1.199 260 Y HN -0.136 nan 8.280 nan 0.000 0.450 261 G N 1.515 110.469 108.800 0.256 0.000 2.795 261 G HA2 0.281 4.241 3.960 0.000 0.000 0.267 261 G HA3 0.281 4.241 3.960 0.000 0.000 0.267 261 G C 0.314 175.323 174.900 0.182 0.000 1.362 261 G CA -0.769 44.435 45.100 0.174 0.000 1.048 261 G HN 0.587 nan 8.290 nan 0.000 0.547 262 K N -0.489 119.989 120.400 0.131 0.000 2.103 262 K HA -0.091 4.229 4.320 0.000 0.000 0.204 262 K C 2.890 179.564 176.600 0.125 0.000 1.052 262 K CA 1.558 57.905 56.287 0.101 0.000 0.945 262 K CB -0.108 32.437 32.500 0.074 0.000 0.722 262 K HN 0.431 nan 8.250 nan 0.000 0.443 263 S N 0.676 116.491 115.700 0.191 0.000 2.387 263 S HA -0.146 4.324 4.470 0.000 0.000 0.226 263 S C 1.932 176.692 174.600 0.267 0.000 1.026 263 S CA 0.570 58.941 58.200 0.284 0.000 0.972 263 S CB -0.398 62.984 63.200 0.303 0.000 0.814 263 S HN 0.270 nan 8.310 nan 0.000 0.477 264 F N 2.707 122.652 119.950 -0.008 0.000 2.102 264 F HA 0.116 4.643 4.527 0.001 0.000 0.298 264 F C 2.450 178.029 175.800 -0.369 0.000 1.105 264 F CA 1.436 59.158 58.000 -0.463 0.000 1.239 264 F CB -0.531 38.245 39.000 -0.374 0.000 0.991 264 F HN 0.145 nan 8.300 nan 0.000 0.474 265 R N 0.080 120.448 120.500 -0.219 0.000 2.075 265 R HA -0.170 4.170 4.340 0.000 0.000 0.232 265 R C 2.250 178.397 176.300 -0.255 0.000 1.126 265 R CA 1.677 57.600 56.100 -0.295 0.000 0.963 265 R CB -0.375 29.857 30.300 -0.114 0.000 0.858 265 R HN 0.256 nan 8.270 nan 0.000 0.435 266 K N 0.543 120.868 120.400 -0.124 0.000 2.148 266 K HA -0.095 4.225 4.320 0.000 0.000 0.204 266 K C 2.072 178.563 176.600 -0.182 0.000 1.050 266 K CA 1.153 57.400 56.287 -0.067 0.000 0.942 266 K CB -0.053 32.498 32.500 0.086 0.000 0.724 266 K HN 0.013 nan 8.250 nan 0.000 0.446 267 M N 1.011 120.383 119.600 -0.379 0.000 2.086 267 M HA -0.114 4.366 4.480 0.000 0.000 0.261 267 M C 1.904 177.964 176.300 -0.400 0.000 1.067 267 M CA 1.661 56.592 55.300 -0.614 0.000 1.116 267 M CB -0.370 31.802 32.600 -0.713 0.000 1.348 267 M HN 0.307 nan 8.290 nan 0.000 0.407 268 I N 0.464 120.719 120.570 -0.524 0.000 2.163 268 I HA -0.321 3.849 4.170 0.000 0.000 0.243 268 I C 2.525 178.435 176.117 -0.345 0.000 1.085 268 I CA 1.806 62.806 61.300 -0.500 0.000 1.347 268 I CB -0.480 37.096 38.000 -0.707 0.000 1.044 268 I HN 0.438 nan 8.210 nan 0.000 0.408 269 S N 0.898 116.429 115.700 -0.283 0.000 2.423 269 S HA -0.076 4.394 4.470 0.000 0.000 0.231 269 S C 1.950 176.476 174.600 -0.124 0.000 1.014 269 S CA 0.698 58.782 58.200 -0.193 0.000 0.965 269 S CB -0.690 62.426 63.200 -0.139 0.000 0.785 269 S HN 0.405 nan 8.310 nan 0.000 0.495 270 L N 0.596 121.755 121.223 -0.107 0.000 2.093 270 L HA -0.067 4.273 4.340 0.000 0.000 0.208 270 L C 2.825 179.680 176.870 -0.025 0.000 1.085 270 L CA 0.961 55.777 54.840 -0.039 0.000 0.755 270 L CB -0.807 41.246 42.059 -0.010 0.000 0.904 270 L HN 0.442 nan 8.230 nan 0.000 0.435 271 C N -0.287 118.976 119.300 -0.063 0.000 2.453 271 C HA -0.087 4.373 4.460 0.000 0.000 0.277 271 C C 1.767 176.710 174.990 -0.079 0.000 1.262 271 C CA 0.072 59.072 59.018 -0.029 0.000 1.718 271 C CB -0.663 27.060 27.740 -0.029 0.000 2.031 271 C HN 0.300 nan 8.230 nan 0.000 0.480 272 L N 1.990 123.058 121.223 -0.258 0.000 2.583 272 L HA 0.190 4.530 4.340 0.000 0.000 0.239 272 L C -0.164 176.679 176.870 -0.045 0.000 1.347 272 L CA 0.425 54.972 54.840 -0.488 0.000 1.246 272 L CB -0.876 40.741 42.059 -0.736 0.000 1.496 272 L HN 0.534 nan 8.230 nan 0.000 0.413 273 Q N 0.141 120.063 119.800 0.203 0.000 2.309 273 Q HA 0.303 4.643 4.340 0.000 0.000 0.264 273 Q C 0.326 176.535 176.000 0.347 0.000 1.008 273 Q CA -0.930 55.005 55.803 0.220 0.000 0.853 273 Q CB 2.452 31.257 28.738 0.112 0.000 1.314 273 Q HN 0.084 nan 8.270 nan 0.000 0.448 274 K N 0.727 121.272 120.400 0.241 0.000 2.147 274 K HA -0.081 4.239 4.320 0.000 0.000 0.205 274 K C 0.192 176.797 176.600 0.008 0.000 1.049 274 K CA 0.894 57.232 56.287 0.084 0.000 0.936 274 K CB 0.000 32.521 32.500 0.035 0.000 0.722 274 K HN 0.608 nan 8.250 nan 0.000 0.446 275 D N 1.540 121.961 120.400 0.035 0.000 2.339 275 D HA 0.050 4.690 4.640 0.000 0.000 0.241 275 D C -1.637 174.669 176.300 0.010 0.000 1.183 275 D CA -2.337 51.666 54.000 0.005 0.000 0.859 275 D CB 1.334 42.140 40.800 0.010 0.000 1.067 275 D HN -0.100 nan 8.370 nan 0.000 0.484 276 P HA -0.147 nan 4.420 nan 0.000 0.219 276 P C 0.911 178.176 177.300 -0.057 0.000 1.146 276 P CA 0.771 63.847 63.100 -0.041 0.000 0.808 276 P CB 0.516 32.164 31.700 -0.086 0.000 0.779 277 E N 0.420 120.593 120.200 -0.044 0.000 2.204 277 E HA -0.128 4.222 4.350 0.000 0.000 0.195 277 E C 1.776 178.372 176.600 -0.006 0.000 0.990 277 E CA 0.941 57.320 56.400 -0.035 0.000 0.821 277 E CB -0.195 29.492 29.700 -0.022 0.000 0.750 277 E HN 0.433 nan 8.360 nan 0.000 0.477 278 K N 0.400 120.805 120.400 0.008 0.000 2.365 278 K HA 0.047 4.367 4.320 0.000 0.000 0.197 278 K C 0.772 177.394 176.600 0.036 0.000 1.042 278 K CA 0.033 56.335 56.287 0.026 0.000 0.987 278 K CB 0.226 32.745 32.500 0.031 0.000 0.779 278 K HN -0.055 nan 8.250 nan 0.000 0.484 279 R N 1.981 122.501 120.500 0.034 0.000 2.594 279 R HA 0.074 4.414 4.340 0.000 0.000 0.272 279 R C -2.303 174.029 176.300 0.052 0.000 1.074 279 R CA -1.408 54.720 56.100 0.047 0.000 1.105 279 R CB 0.118 30.450 30.300 0.052 0.000 1.008 279 R HN 0.015 nan 8.270 nan 0.000 0.472 280 P HA 0.028 nan 4.420 nan 0.000 0.276 280 P C -0.409 176.962 177.300 0.118 0.000 1.252 280 P CA -0.439 62.715 63.100 0.090 0.000 0.802 280 P CB 0.714 32.471 31.700 0.096 0.000 1.035 281 T N -2.714 111.934 114.554 0.155 0.000 2.788 281 T HA 0.327 4.677 4.350 0.000 0.000 0.287 281 T C 1.555 176.317 174.700 0.104 0.000 1.007 281 T CA 0.051 62.287 62.100 0.227 0.000 1.005 281 T CB 0.104 69.091 68.868 0.197 0.000 1.012 281 T HN 0.412 nan 8.240 nan 0.000 0.530 282 A N 1.064 123.939 122.820 0.092 0.000 1.940 282 A HA 0.155 4.475 4.320 0.000 0.000 0.219 282 A C 2.650 180.167 177.584 -0.111 0.000 1.176 282 A CA 1.851 53.829 52.037 -0.099 0.000 0.631 282 A CB -1.549 17.359 19.000 -0.153 0.000 0.814 282 A HN 1.243 nan 8.150 nan 0.000 0.446 283 A N -0.190 122.601 122.820 -0.048 0.000 1.902 283 A HA -0.165 4.155 4.320 0.000 0.000 0.217 283 A C 1.907 179.489 177.584 -0.003 0.000 1.181 283 A CA 1.638 53.653 52.037 -0.038 0.000 0.623 283 A CB -0.514 18.473 19.000 -0.021 0.000 0.818 283 A HN 0.632 nan 8.150 nan 0.000 0.443 284 E N -0.270 119.949 120.200 0.032 0.000 2.110 284 E HA -0.133 4.217 4.350 0.000 0.000 0.193 284 E C 1.912 178.575 176.600 0.105 0.000 0.988 284 E CA 1.022 57.464 56.400 0.070 0.000 0.804 284 E CB -0.260 29.491 29.700 0.086 0.000 0.745 284 E HN 0.606 nan 8.360 nan 0.000 0.458 285 L N 0.595 121.858 121.223 0.067 0.000 2.083 285 L HA -0.178 4.162 4.340 0.000 0.000 0.209 285 L C 2.293 179.220 176.870 0.096 0.000 1.083 285 L CA 0.706 55.617 54.840 0.118 0.000 0.752 285 L CB -0.197 41.841 42.059 -0.035 0.000 0.899 285 L HN 0.188 nan 8.230 nan 0.000 0.433 286 L N -0.654 120.509 121.223 -0.100 0.000 2.349 286 L HA -0.220 4.120 4.340 0.000 0.000 0.220 286 L C 2.318 179.240 176.870 0.087 0.000 1.130 286 L CA 1.106 55.863 54.840 -0.138 0.000 0.791 286 L CB -0.316 41.660 42.059 -0.138 0.000 0.918 286 L HN 0.213 nan 8.230 nan 0.000 0.444 287 R N -2.258 118.333 120.500 0.153 0.000 2.312 287 R HA 0.057 4.398 4.340 0.000 0.000 0.205 287 R C 0.788 177.224 176.300 0.227 0.000 0.904 287 R CA -0.212 55.982 56.100 0.156 0.000 1.052 287 R CB 0.061 30.424 30.300 0.104 0.000 1.014 287 R HN 0.257 nan 8.270 nan 0.000 0.503 288 H N 1.435 120.679 119.070 0.290 0.000 2.871 288 H HA -0.034 4.522 4.556 0.000 0.000 0.355 288 H C 0.867 176.348 175.328 0.255 0.000 1.092 288 H CA 0.970 57.195 56.048 0.295 0.000 1.420 288 H CB 1.023 31.023 29.762 0.396 0.000 1.400 288 H HN -0.073 nan 8.280 nan 0.000 0.604 289 K N 3.223 123.465 120.400 -0.264 0.000 2.107 289 K HA -0.248 4.072 4.320 0.000 0.000 0.211 289 K C 1.959 178.646 176.600 0.145 0.000 1.049 289 K CA 1.874 58.117 56.287 -0.075 0.000 0.927 289 K CB -0.240 32.152 32.500 -0.179 0.000 0.714 289 K HN 0.544 nan 8.250 nan 0.000 0.452 290 F N 0.513 120.612 119.950 0.248 0.000 2.120 290 F HA -0.205 4.322 4.527 0.000 0.000 0.300 290 F C 1.467 177.186 175.800 -0.135 0.000 1.095 290 F CA 1.546 59.562 58.000 0.027 0.000 1.249 290 F CB -0.328 38.606 39.000 -0.110 0.000 0.995 290 F HN -0.019 nan 8.300 nan 0.000 0.480 291 F N 0.330 120.352 119.950 0.120 0.000 2.802 291 F HA -0.014 4.513 4.527 0.000 0.000 0.300 291 F C 2.101 177.856 175.800 -0.075 0.000 1.168 291 F CA 0.357 58.340 58.000 -0.029 0.000 1.433 291 F CB -0.583 38.503 39.000 0.145 0.000 1.115 291 F HN 0.058 nan 8.300 nan 0.000 0.582 292 Q N 0.322 120.141 119.800 0.032 0.000 2.364 292 Q HA -0.147 4.193 4.340 0.000 0.000 0.207 292 Q C 1.514 177.464 176.000 -0.084 0.000 0.970 292 Q CA 0.914 56.711 55.803 -0.010 0.000 0.888 292 Q CB -0.150 28.587 28.738 -0.002 0.000 0.951 292 Q HN 0.439 nan 8.270 nan 0.000 0.469 293 K N 0.444 120.714 120.400 -0.216 0.000 2.487 293 K HA 0.136 4.456 4.320 0.000 0.000 0.192 293 K C 0.351 176.842 176.600 -0.182 0.000 1.027 293 K CA 0.014 56.158 56.287 -0.239 0.000 1.054 293 K CB 0.406 32.671 32.500 -0.392 0.000 0.824 293 K HN 0.019 nan 8.250 nan 0.000 0.510 294 A N 2.310 125.058 122.820 -0.121 0.000 2.476 294 A HA 0.039 4.360 4.320 0.000 0.000 0.275 294 A C -0.019 177.551 177.584 -0.022 0.000 1.133 294 A CA 0.282 52.297 52.037 -0.036 0.000 0.797 294 A CB -0.001 19.030 19.000 0.052 0.000 1.081 294 A HN 0.111 nan 8.150 nan 0.000 0.510 295 K N 0.000 120.385 120.400 -0.025 0.000 2.780 295 K HA 0.000 4.320 4.320 0.000 0.000 0.191 295 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 295 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 295 K HN 0.000 nan 8.250 nan 0.000 0.543