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 2h11_1_B DATA FIRST_RESID 17 DATA SEQUENCE EVQKNQVLTL EEWQDKWVNG KTAFHQEQGH QLLKKHLDTF LKGKSGLRVF DATA SEQUENCE FPLCGKAVEM KWFADRGHSV VGVEISELGI QEFFTEQNLS YSEEPITEIP DATA SEQUENCE GTKVFKSSSG NISLYCCSIF DLPRTNIGKF DMIWDRGALV AINPGDRKCY DATA SEQUENCE ADTMFSLLGK KFQYLLCVLS YDPTKHPGPP FYVPHAEIER LFGKICNIRC DATA SEQUENCE LEKVDAFEER HKSWGIDCLF EKLYLLTEK 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 17 E HA 0.000 nan 4.350 nan 0.000 0.291 17 E C 0.000 176.607 176.600 0.012 0.000 1.382 17 E CA 0.000 56.402 56.400 0.004 0.000 0.976 17 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 18 V N -1.527 118.408 119.914 0.036 0.000 2.667 18 V HA -0.035 4.085 4.120 0.001 0.000 0.252 18 V C 1.823 177.940 176.094 0.038 0.000 1.065 18 V CA 2.088 64.411 62.300 0.038 0.000 1.083 18 V CB -0.169 31.685 31.823 0.052 0.000 0.692 18 V HN 0.486 nan 8.190 nan 0.000 0.468 19 Q N 0.720 120.547 119.800 0.045 0.000 2.219 19 Q HA 0.162 4.502 4.340 0.001 0.000 0.209 19 Q C 1.908 177.872 176.000 -0.060 0.000 0.854 19 Q CA 0.237 56.064 55.803 0.040 0.000 0.960 19 Q CB 0.276 29.101 28.738 0.146 0.000 1.116 19 Q HN 0.854 nan 8.270 nan 0.000 0.500 20 K N 0.584 120.950 120.400 -0.057 0.000 2.173 20 K HA -0.160 4.160 4.320 0.001 0.000 0.207 20 K C 0.880 177.416 176.600 -0.107 0.000 1.046 20 K CA 1.460 57.691 56.287 -0.093 0.000 0.929 20 K CB -0.075 32.388 32.500 -0.061 0.000 0.720 20 K HN 0.058 nan 8.250 nan 0.000 0.453 21 N N 1.119 119.774 118.700 -0.074 0.000 2.276 21 N HA 0.020 4.760 4.740 0.001 0.000 0.212 21 N C -0.492 174.980 175.510 -0.063 0.000 1.127 21 N CA 0.170 53.181 53.050 -0.065 0.000 0.834 21 N CB 0.446 38.910 38.487 -0.037 0.000 1.014 21 N HN 0.270 nan 8.380 nan 0.000 0.491 22 Q N 0.796 120.540 119.800 -0.093 0.000 2.296 22 Q HA 0.238 4.578 4.340 0.001 0.000 0.262 22 Q C -0.263 175.697 176.000 -0.065 0.000 0.981 22 Q CA 0.026 55.803 55.803 -0.042 0.000 0.905 22 Q CB 1.772 30.540 28.738 0.050 0.000 1.186 22 Q HN -0.106 nan 8.270 nan 0.000 0.399 23 V N 5.426 125.342 119.914 0.004 0.000 2.398 23 V HA 0.329 4.449 4.120 0.001 0.000 0.282 23 V C -0.057 176.078 176.094 0.068 0.000 1.014 23 V CA -0.494 61.818 62.300 0.021 0.000 0.838 23 V CB 1.104 32.927 31.823 -0.000 0.000 1.018 23 V HN 0.593 nan 8.190 nan 0.000 0.432 24 L N 3.896 125.200 121.223 0.136 0.000 2.379 24 L HA 0.686 5.026 4.340 0.001 0.000 0.269 24 L C 0.833 177.802 176.870 0.165 0.000 1.084 24 L CA -0.265 54.643 54.840 0.113 0.000 0.802 24 L CB 1.770 43.899 42.059 0.116 0.000 1.175 24 L HN 0.709 nan 8.230 nan 0.000 0.448 25 T N -1.798 112.829 114.554 0.121 0.000 2.945 25 T HA 0.430 4.780 4.350 0.001 0.000 0.286 25 T C 1.136 175.995 174.700 0.266 0.000 1.025 25 T CA -0.893 61.306 62.100 0.166 0.000 1.039 25 T CB 1.371 70.298 68.868 0.099 0.000 1.068 25 T HN 0.466 nan 8.240 nan 0.000 0.497 26 L N 0.289 121.671 121.223 0.266 0.000 2.083 26 L HA -0.083 4.257 4.340 0.001 0.000 0.209 26 L C 2.694 179.724 176.870 0.266 0.000 1.083 26 L CA 1.398 56.420 54.840 0.302 0.000 0.752 26 L CB -0.615 41.569 42.059 0.208 0.000 0.899 26 L HN 0.700 nan 8.230 nan 0.000 0.433 27 E N 0.284 120.592 120.200 0.179 0.000 2.110 27 E HA -0.203 4.148 4.350 0.001 0.000 0.193 27 E C 2.061 178.742 176.600 0.135 0.000 0.988 27 E CA 1.038 57.522 56.400 0.141 0.000 0.804 27 E CB -0.107 29.651 29.700 0.096 0.000 0.745 27 E HN 0.462 nan 8.360 nan 0.000 0.458 28 E N -0.788 119.468 120.200 0.095 0.000 2.072 28 E HA -0.167 4.184 4.350 0.001 0.000 0.191 28 E C 1.834 178.443 176.600 0.015 0.000 0.985 28 E CA 0.900 57.295 56.400 -0.008 0.000 0.801 28 E CB -0.237 29.384 29.700 -0.131 0.000 0.750 28 E HN 0.382 nan 8.360 nan 0.000 0.452 29 W N 1.502 122.880 121.300 0.131 0.000 2.381 29 W HA -0.134 4.526 4.660 0.001 0.000 0.301 29 W C 2.426 179.120 176.519 0.292 0.000 1.205 29 W CA 0.714 58.172 57.345 0.189 0.000 1.285 29 W CB -0.002 29.566 29.460 0.180 0.000 1.133 29 W HN 0.086 nan 8.180 nan 0.000 0.521 30 Q N -0.067 120.005 119.800 0.453 0.000 2.170 30 Q HA -0.198 4.142 4.340 0.001 0.000 0.203 30 Q C 1.454 177.649 176.000 0.325 0.000 0.976 30 Q CA 1.600 57.626 55.803 0.371 0.000 0.858 30 Q CB -0.325 28.548 28.738 0.225 0.000 0.907 30 Q HN 0.234 nan 8.270 nan 0.000 0.433 31 D N 0.584 121.118 120.400 0.224 0.000 2.144 31 D HA -0.113 4.528 4.640 0.001 0.000 0.199 31 D C 1.495 177.877 176.300 0.137 0.000 0.984 31 D CA 1.052 55.140 54.000 0.147 0.000 0.834 31 D CB 0.025 40.873 40.800 0.079 0.000 0.955 31 D HN 0.123 nan 8.370 nan 0.000 0.465 32 K N -0.602 119.883 120.400 0.142 0.000 2.063 32 K HA -0.155 4.165 4.320 0.001 0.000 0.208 32 K C 2.044 178.660 176.600 0.028 0.000 1.048 32 K CA 1.035 57.352 56.287 0.050 0.000 0.928 32 K CB -0.176 32.351 32.500 0.045 0.000 0.713 32 K HN 0.249 nan 8.250 nan 0.000 0.442 33 W N 0.359 121.748 121.300 0.148 0.000 2.379 33 W HA -0.158 4.502 4.660 0.001 0.000 0.307 33 W C 2.066 178.619 176.519 0.057 0.000 1.200 33 W CA 0.525 57.935 57.345 0.109 0.000 1.297 33 W CB -0.598 28.936 29.460 0.123 0.000 1.140 33 W HN -0.206 nan 8.180 nan 0.000 0.507 34 V N 0.565 120.648 119.914 0.282 0.000 2.490 34 V HA -0.303 3.817 4.120 0.001 0.000 0.250 34 V C 1.152 177.306 176.094 0.100 0.000 1.061 34 V CA 2.055 64.454 62.300 0.166 0.000 1.064 34 V CB -0.894 31.008 31.823 0.132 0.000 0.670 34 V HN 0.296 nan 8.190 nan 0.000 0.461 35 N N -0.298 118.445 118.700 0.073 0.000 2.398 35 N HA 0.200 4.940 4.740 0.001 0.000 0.188 35 N C 1.290 176.792 175.510 -0.013 0.000 1.122 35 N CA 0.490 53.554 53.050 0.024 0.000 0.866 35 N CB 0.445 38.938 38.487 0.010 0.000 0.970 35 N HN 0.549 nan 8.380 nan 0.000 0.462 36 G N 1.880 110.668 108.800 -0.020 0.000 2.179 36 G HA2 -0.327 3.634 3.960 0.001 0.000 0.257 36 G HA3 -0.327 3.634 3.960 0.001 0.000 0.257 36 G C -0.105 174.696 174.900 -0.166 0.000 1.010 36 G CA 0.123 45.172 45.100 -0.085 0.000 0.736 36 G HN 0.358 nan 8.290 nan 0.000 0.513 37 K N 1.213 121.506 120.400 -0.180 0.000 2.333 37 K HA 0.358 4.679 4.320 0.001 0.000 0.241 37 K C 0.781 177.161 176.600 -0.366 0.000 1.193 37 K CA 0.475 56.641 56.287 -0.203 0.000 1.142 37 K CB 0.103 32.533 32.500 -0.117 0.000 1.731 37 K HN 0.378 nan 8.250 nan 0.000 0.344 38 T N -2.526 111.684 114.554 -0.572 0.000 3.393 38 T HA 0.269 4.619 4.350 0.001 0.000 0.255 38 T C 1.186 175.260 174.700 -1.044 0.000 1.008 38 T CA -0.580 60.804 62.100 -1.193 0.000 1.053 38 T CB 0.828 68.888 68.868 -1.347 0.000 1.120 38 T HN 0.260 nan 8.240 nan 0.000 0.538 39 A N 1.216 123.691 122.820 -0.574 0.000 2.178 39 A HA 0.137 4.458 4.320 0.001 0.000 0.218 39 A C 1.554 179.011 177.584 -0.211 0.000 1.157 39 A CA 0.861 52.708 52.037 -0.316 0.000 0.689 39 A CB -1.087 17.805 19.000 -0.179 0.000 0.787 39 A HN 0.852 nan 8.150 nan 0.000 0.465 40 F N -1.336 118.639 119.950 0.042 0.000 2.407 40 F HA 0.131 4.659 4.527 0.001 0.000 0.299 40 F C 1.025 176.893 175.800 0.113 0.000 1.097 40 F CA -0.067 57.996 58.000 0.106 0.000 1.422 40 F CB -1.366 37.722 39.000 0.148 0.000 1.067 40 F HN 0.303 nan 8.300 nan 0.000 0.539 41 H N 2.499 121.524 119.070 -0.074 0.000 2.929 41 H HA 0.226 4.783 4.556 0.001 0.000 0.317 41 H C -0.530 174.831 175.328 0.056 0.000 1.031 41 H CA -0.157 55.938 56.048 0.079 0.000 1.466 41 H CB 0.330 30.042 29.762 -0.082 0.000 1.482 41 H HN 0.352 nan 8.280 nan 0.000 0.561 42 Q N 4.635 124.172 119.800 -0.438 0.000 2.400 42 Q HA 0.081 4.422 4.340 0.001 0.000 0.255 42 Q C 0.433 176.144 176.000 -0.483 0.000 1.008 42 Q CA -0.615 55.001 55.803 -0.311 0.000 0.841 42 Q CB 1.317 30.013 28.738 -0.071 0.000 1.220 42 Q HN 0.747 nan 8.270 nan 0.000 0.474 43 E N 0.961 120.964 120.200 -0.328 0.000 2.160 43 E HA -0.198 4.153 4.350 0.001 0.000 0.195 43 E C 1.153 177.750 176.600 -0.004 0.000 0.991 43 E CA 1.225 57.554 56.400 -0.119 0.000 0.810 43 E CB 0.227 29.931 29.700 0.008 0.000 0.742 43 E HN 0.432 nan 8.360 nan 0.000 0.466 44 Q N -0.408 119.401 119.800 0.016 0.000 2.360 44 Q HA 0.250 4.590 4.340 0.001 0.000 0.202 44 Q C 0.647 176.790 176.000 0.238 0.000 0.915 44 Q CA 0.693 56.565 55.803 0.115 0.000 0.943 44 Q CB 0.716 29.501 28.738 0.079 0.000 1.064 44 Q HN 0.221 nan 8.270 nan 0.000 0.511 45 G N 0.611 109.482 108.800 0.118 0.000 2.746 45 G HA2 -0.232 3.728 3.960 0.001 0.000 0.685 45 G HA3 -0.232 3.728 3.960 0.001 0.000 0.685 45 G C -0.937 174.092 174.900 0.215 0.000 1.350 45 G CA -0.693 44.467 45.100 0.099 0.000 0.837 45 G HN 0.357 nan 8.290 nan 0.000 0.564 46 H N 1.740 120.878 119.070 0.113 0.000 2.955 46 H HA 0.168 4.725 4.556 0.001 0.000 0.290 46 H C 1.624 177.145 175.328 0.322 0.000 1.047 46 H CA 0.312 56.508 56.048 0.247 0.000 1.484 46 H CB 0.970 30.943 29.762 0.351 0.000 1.501 46 H HN 0.496 nan 8.280 nan 0.000 0.521 47 Q N 4.568 124.416 119.800 0.080 0.000 2.167 47 Q HA -0.096 4.244 4.340 0.001 0.000 0.202 47 Q C 2.357 178.480 176.000 0.204 0.000 0.970 47 Q CA 0.637 56.515 55.803 0.125 0.000 0.855 47 Q CB 0.251 29.003 28.738 0.024 0.000 0.911 47 Q HN 0.752 nan 8.270 nan 0.000 0.438 48 L N -0.028 121.398 121.223 0.338 0.000 2.056 48 L HA -0.161 4.179 4.340 0.001 0.000 0.207 48 L C 2.296 179.495 176.870 0.548 0.000 1.078 48 L CA 0.536 55.664 54.840 0.480 0.000 0.749 48 L CB -0.469 41.974 42.059 0.640 0.000 0.901 48 L HN 0.206 nan 8.230 nan 0.000 0.433 49 L N 0.405 122.014 121.223 0.644 0.000 2.046 49 L HA -0.220 4.121 4.340 0.001 0.000 0.208 49 L C 2.533 179.573 176.870 0.283 0.000 1.077 49 L CA 1.813 56.882 54.840 0.382 0.000 0.747 49 L CB -0.645 41.343 42.059 -0.118 0.000 0.896 49 L HN 0.110 nan 8.230 nan 0.000 0.432 50 K N -0.331 120.242 120.400 0.290 0.000 2.074 50 K HA -0.289 4.031 4.320 0.001 0.000 0.209 50 K C 2.332 178.879 176.600 -0.088 0.000 1.048 50 K CA 2.031 58.319 56.287 0.002 0.000 0.926 50 K CB -0.175 32.290 32.500 -0.058 0.000 0.713 50 K HN 0.348 nan 8.250 nan 0.000 0.444 51 K N -0.446 119.913 120.400 -0.068 0.000 2.057 51 K HA -0.165 4.156 4.320 0.001 0.000 0.207 51 K C 1.495 177.862 176.600 -0.388 0.000 1.049 51 K CA 1.510 57.652 56.287 -0.241 0.000 0.931 51 K CB 0.002 32.322 32.500 -0.301 0.000 0.714 51 K HN 0.359 nan 8.250 nan 0.000 0.440 52 H N -0.235 118.752 119.070 -0.139 0.000 2.551 52 H HA 0.005 4.561 4.556 0.001 0.000 0.271 52 H C 1.651 176.651 175.328 -0.547 0.000 0.984 52 H CA 0.109 55.896 56.048 -0.434 0.000 1.164 52 H CB 0.553 29.916 29.762 -0.665 0.000 1.437 52 H HN 0.145 nan 8.280 nan 0.000 0.550 53 L N 1.661 122.810 121.223 -0.123 0.000 1.990 53 L HA -0.200 4.140 4.340 0.001 0.000 0.213 53 L C 1.534 178.374 176.870 -0.050 0.000 1.072 53 L CA 1.865 56.686 54.840 -0.031 0.000 0.755 53 L CB -0.423 41.585 42.059 -0.084 0.000 0.889 53 L HN 0.026 nan 8.230 nan 0.000 0.432 54 D N -1.375 118.967 120.400 -0.098 0.000 2.144 54 D HA -0.151 4.489 4.640 0.001 0.000 0.199 54 D C 2.094 178.374 176.300 -0.033 0.000 0.984 54 D CA 1.699 55.667 54.000 -0.053 0.000 0.834 54 D CB -0.219 40.539 40.800 -0.070 0.000 0.955 54 D HN 0.398 nan 8.370 nan 0.000 0.465 55 T N 0.450 114.937 114.554 -0.113 0.000 2.737 55 T HA -0.100 4.250 4.350 0.001 0.000 0.265 55 T C 1.619 176.349 174.700 0.049 0.000 1.038 55 T CA 0.597 62.651 62.100 -0.077 0.000 1.144 55 T CB -0.298 68.481 68.868 -0.148 0.000 0.866 55 T HN 0.047 nan 8.240 nan 0.000 0.434 56 F N 1.178 121.199 119.950 0.119 0.000 2.216 56 F HA 0.110 4.637 4.527 0.001 0.000 0.300 56 F C 1.871 177.736 175.800 0.108 0.000 1.085 56 F CA 0.347 58.421 58.000 0.122 0.000 1.326 56 F CB -0.804 38.294 39.000 0.164 0.000 1.027 56 F HN 0.131 nan 8.300 nan 0.000 0.497 57 L N -0.409 120.976 121.223 0.270 0.000 2.628 57 L HA 0.077 4.417 4.340 0.001 0.000 0.229 57 L C 0.948 177.915 176.870 0.161 0.000 1.137 57 L CA -0.093 54.867 54.840 0.199 0.000 0.909 57 L CB -0.353 41.827 42.059 0.200 0.000 1.137 57 L HN -0.104 nan 8.230 nan 0.000 0.470 58 K N 1.438 121.918 120.400 0.133 0.000 2.466 58 K HA 0.038 4.358 4.320 0.001 0.000 0.278 58 K C 1.162 177.822 176.600 0.101 0.000 1.048 58 K CA 0.963 57.309 56.287 0.098 0.000 1.088 58 K CB 0.156 32.702 32.500 0.076 0.000 0.884 58 K HN 0.281 nan 8.250 nan 0.000 0.478 59 G N 3.423 112.279 108.800 0.093 0.000 2.168 59 G HA2 -0.299 3.661 3.960 0.001 0.000 0.263 59 G HA3 -0.299 3.661 3.960 0.001 0.000 0.263 59 G C -0.374 174.591 174.900 0.107 0.000 0.977 59 G CA 0.570 45.722 45.100 0.087 0.000 0.659 59 G HN 0.609 nan 8.290 nan 0.000 0.533 60 K N 0.391 120.878 120.400 0.144 0.000 2.207 60 K HA 0.667 4.987 4.320 0.001 0.000 0.255 60 K C -0.240 176.522 176.600 0.269 0.000 0.941 60 K CA -0.046 56.347 56.287 0.177 0.000 0.825 60 K CB 1.948 34.546 32.500 0.163 0.000 1.119 60 K HN 0.404 nan 8.250 nan 0.000 0.430 61 S N -0.670 115.179 115.700 0.247 0.000 2.540 61 S HA 0.599 5.070 4.470 0.001 0.000 0.275 61 S C 0.359 175.098 174.600 0.232 0.000 1.123 61 S CA -0.457 57.887 58.200 0.239 0.000 0.907 61 S CB 1.658 64.927 63.200 0.114 0.000 1.081 61 S HN 0.895 nan 8.310 nan 0.000 0.476 62 G N 1.314 110.235 108.800 0.202 0.000 2.273 62 G HA2 -0.209 3.751 3.960 0.001 0.000 0.280 62 G HA3 -0.209 3.751 3.960 0.001 0.000 0.280 62 G C -0.173 174.900 174.900 0.289 0.000 1.047 62 G CA 0.270 45.492 45.100 0.203 0.000 0.869 62 G HN 0.778 nan 8.290 nan 0.000 0.502 63 L N -1.025 120.493 121.223 0.493 0.000 2.453 63 L HA 0.467 4.807 4.340 0.001 0.000 0.261 63 L C 1.349 178.369 176.870 0.250 0.000 1.179 63 L CA -0.615 54.388 54.840 0.272 0.000 0.813 63 L CB 0.751 42.883 42.059 0.121 0.000 1.110 63 L HN 0.166 nan 8.230 nan 0.000 0.466 64 R N 1.032 121.645 120.500 0.188 0.000 2.229 64 R HA 0.514 4.854 4.340 0.001 0.000 0.332 64 R C -1.337 175.170 176.300 0.346 0.000 0.989 64 R CA -0.454 55.793 56.100 0.244 0.000 0.842 64 R CB 1.350 31.709 30.300 0.100 0.000 1.119 64 R HN 0.346 nan 8.270 nan 0.000 0.456 65 V N 5.084 125.175 119.914 0.294 0.000 2.555 65 V HA 0.418 4.539 4.120 0.001 0.000 0.302 65 V C -0.661 175.454 176.094 0.036 0.000 1.038 65 V CA -0.857 61.480 62.300 0.061 0.000 0.887 65 V CB 1.601 33.256 31.823 -0.279 0.000 0.991 65 V HN 0.528 nan 8.190 nan 0.000 0.434 66 F N 4.717 124.363 119.950 -0.507 0.000 2.469 66 F HA 0.741 5.269 4.527 0.000 0.000 0.332 66 F C -0.981 174.533 175.800 -0.478 0.000 1.103 66 F CA -1.546 55.990 58.000 -0.773 0.000 0.979 66 F CB 1.535 39.616 39.000 -1.532 0.000 1.137 66 F HN 0.347 nan 8.300 nan 0.000 0.463 67 F N 7.155 126.366 119.950 -1.232 0.000 2.359 67 F HA 0.386 4.914 4.527 0.000 0.000 0.370 67 F C -2.240 172.819 175.800 -1.235 0.000 1.077 67 F CA -2.639 54.800 58.000 -0.935 0.000 1.136 67 F CB 0.715 39.403 39.000 -0.521 0.000 1.387 67 F HN 0.243 nan 8.300 nan 0.000 0.468 68 P HA 0.101 nan 4.420 nan 0.000 0.275 68 P C -0.109 176.965 177.300 -0.376 0.000 1.227 68 P CA -0.195 62.493 63.100 -0.687 0.000 0.781 68 P CB 1.571 33.080 31.700 -0.318 0.000 0.906 69 L N 1.575 122.615 121.223 -0.304 0.000 3.762 69 L HA -0.225 4.115 4.340 0.001 0.000 0.460 69 L C 1.673 178.402 176.870 -0.235 0.000 1.255 69 L CA 0.846 55.515 54.840 -0.285 0.000 0.783 69 L CB -2.566 39.291 42.059 -0.337 0.000 1.600 69 L HN 0.584 nan 8.230 nan 0.000 0.862 70 C N -2.497 116.674 119.300 -0.214 0.000 2.437 70 C HA 0.426 4.886 4.460 0.001 0.000 0.283 70 C C 2.297 177.250 174.990 -0.060 0.000 1.424 70 C CA 0.037 58.976 59.018 -0.130 0.000 1.782 70 C CB -1.412 26.186 27.740 -0.237 0.000 1.833 70 C HN 1.348 nan 8.230 nan 0.000 0.532 71 G N 2.354 111.126 108.800 -0.047 0.000 2.634 71 G HA2 -0.359 3.602 3.960 0.001 0.000 0.309 71 G HA3 -0.359 3.602 3.960 0.001 0.000 0.309 71 G C 0.383 175.286 174.900 0.006 0.000 1.265 71 G CA 0.999 46.206 45.100 0.179 0.000 0.998 71 G HN 1.049 nan 8.290 nan 0.000 0.551 72 K N 0.077 120.617 120.400 0.234 0.000 2.726 72 K HA 0.707 5.027 4.320 0.001 0.000 0.209 72 K C 0.535 177.315 176.600 0.301 0.000 1.082 72 K CA 0.407 56.787 56.287 0.154 0.000 1.081 72 K CB 0.789 33.360 32.500 0.118 0.000 0.830 72 K HN 1.329 nan 8.250 nan 0.000 0.470 73 A N 1.512 124.459 122.820 0.211 0.000 2.572 73 A HA 0.027 4.347 4.320 0.001 0.000 0.256 73 A C 1.433 179.088 177.584 0.118 0.000 1.041 73 A CA 0.234 52.399 52.037 0.213 0.000 0.790 73 A CB -0.099 19.013 19.000 0.186 0.000 0.947 73 A HN 0.513 nan 8.150 nan 0.000 0.518 74 V N 0.961 120.937 119.914 0.103 0.000 2.913 74 V HA -0.155 3.965 4.120 0.001 0.000 0.260 74 V C 1.545 177.391 176.094 -0.413 0.000 1.098 74 V CA 2.248 64.537 62.300 -0.018 0.000 1.121 74 V CB -0.967 30.844 31.823 -0.020 0.000 0.714 74 V HN 0.813 nan 8.190 nan 0.000 0.487 75 E N 0.586 120.409 120.200 -0.628 0.000 2.265 75 E HA -0.093 4.257 4.350 0.001 0.000 0.196 75 E C 2.058 178.522 176.600 -0.227 0.000 0.996 75 E CA 1.624 57.499 56.400 -0.875 0.000 0.832 75 E CB -0.558 28.773 29.700 -0.614 0.000 0.756 75 E HN 0.627 nan 8.360 nan 0.000 0.491 76 M N 0.032 119.403 119.600 -0.383 0.000 2.159 76 M HA -0.163 4.317 4.480 0.001 0.000 0.263 76 M C 2.074 178.382 176.300 0.012 0.000 1.063 76 M CA 1.221 56.211 55.300 -0.516 0.000 1.110 76 M CB -0.076 31.971 32.600 -0.922 0.000 1.374 76 M HN -0.100 nan 8.290 nan 0.000 0.411 77 K N -0.132 120.345 120.400 0.129 0.000 2.155 77 K HA -0.133 4.187 4.320 0.001 0.000 0.203 77 K C 1.462 178.254 176.600 0.320 0.000 1.052 77 K CA 1.233 57.660 56.287 0.233 0.000 0.948 77 K CB -0.148 32.472 32.500 0.200 0.000 0.728 77 K HN 0.278 nan 8.250 nan 0.000 0.448 78 W N 0.024 121.363 121.300 0.065 0.000 2.338 78 W HA -0.095 4.565 4.660 0.001 0.000 0.304 78 W C 1.811 178.304 176.519 -0.043 0.000 1.212 78 W CA 0.785 58.101 57.345 -0.049 0.000 1.264 78 W CB -1.197 28.148 29.460 -0.190 0.000 1.142 78 W HN 0.026 nan 8.180 nan 0.000 0.512 79 F N 0.263 120.428 119.950 0.358 0.000 2.128 79 F HA -0.078 4.450 4.527 0.001 0.000 0.295 79 F C 2.552 178.532 175.800 0.300 0.000 1.100 79 F CA 1.872 60.084 58.000 0.353 0.000 1.260 79 F CB -1.336 37.861 39.000 0.328 0.000 1.009 79 F HN -0.153 nan 8.300 nan 0.000 0.476 80 A N -0.090 122.966 122.820 0.393 0.000 1.902 80 A HA -0.194 4.126 4.320 0.001 0.000 0.217 80 A C 1.854 179.547 177.584 0.183 0.000 1.181 80 A CA 2.033 54.227 52.037 0.262 0.000 0.623 80 A CB -0.857 18.273 19.000 0.218 0.000 0.818 80 A HN 0.268 nan 8.150 nan 0.000 0.443 81 D N -0.632 119.874 120.400 0.176 0.000 2.309 81 D HA -0.077 4.563 4.640 0.001 0.000 0.212 81 D C 1.637 177.977 176.300 0.066 0.000 0.968 81 D CA 0.832 54.899 54.000 0.111 0.000 0.882 81 D CB -0.205 40.659 40.800 0.106 0.000 0.918 81 D HN 0.433 nan 8.370 nan 0.000 0.503 82 R N -0.792 119.758 120.500 0.083 0.000 2.388 82 R HA 0.256 4.596 4.340 0.001 0.000 0.247 82 R C 1.039 177.202 176.300 -0.228 0.000 0.931 82 R CA 0.367 56.466 56.100 -0.001 0.000 1.082 82 R CB 0.535 30.912 30.300 0.128 0.000 1.135 82 R HN 0.101 nan 8.270 nan 0.000 0.525 83 G N 0.685 109.401 108.800 -0.140 0.000 2.157 83 G HA2 -0.240 3.720 3.960 0.001 0.000 0.248 83 G HA3 -0.240 3.720 3.960 0.001 0.000 0.248 83 G C -0.149 174.621 174.900 -0.217 0.000 0.979 83 G CA -0.203 44.786 45.100 -0.185 0.000 0.650 83 G HN 0.380 nan 8.290 nan 0.000 0.529 84 H N 0.393 119.583 119.070 0.201 0.000 2.483 84 H HA 0.610 5.167 4.556 0.001 0.000 0.338 84 H C 0.037 175.489 175.328 0.207 0.000 1.152 84 H CA 0.055 56.236 56.048 0.223 0.000 1.264 84 H CB 1.569 31.525 29.762 0.322 0.000 1.510 84 H HN 0.142 nan 8.280 nan 0.000 0.530 85 S N 1.444 117.325 115.700 0.301 0.000 2.499 85 S HA 0.316 4.787 4.470 0.001 0.000 0.279 85 S C 0.126 174.882 174.600 0.260 0.000 1.219 85 S CA -0.737 57.607 58.200 0.239 0.000 1.062 85 S CB 0.841 64.160 63.200 0.198 0.000 0.978 85 S HN 0.262 nan 8.310 nan 0.000 0.489 86 V N 4.045 124.090 119.914 0.219 0.000 2.495 86 V HA 0.574 4.695 4.120 0.001 0.000 0.298 86 V C -0.400 175.794 176.094 0.168 0.000 1.031 86 V CA -0.615 61.785 62.300 0.166 0.000 0.871 86 V CB 1.788 33.629 31.823 0.030 0.000 0.988 86 V HN 0.655 nan 8.190 nan 0.000 0.432 87 V N 3.039 123.074 119.914 0.202 0.000 2.656 87 V HA 0.944 5.064 4.120 0.001 0.000 0.307 87 V C 0.404 176.527 176.094 0.048 0.000 1.051 87 V CA -0.174 62.269 62.300 0.238 0.000 0.893 87 V CB 1.909 34.017 31.823 0.475 0.000 0.999 87 V HN 1.026 nan 8.190 nan 0.000 0.426 88 G N 1.500 110.295 108.800 -0.009 0.000 2.680 88 G HA2 0.701 4.662 3.960 0.001 0.000 0.290 88 G HA3 0.701 4.662 3.960 0.001 0.000 0.290 88 G C -1.887 172.969 174.900 -0.074 0.000 1.355 88 G CA -0.785 44.175 45.100 -0.233 0.000 0.903 88 G HN 0.762 nan 8.290 nan 0.000 0.474 89 V N -0.065 119.734 119.914 -0.191 0.000 2.623 89 V HA 0.806 4.926 4.120 0.001 0.000 0.304 89 V C -1.565 174.447 176.094 -0.137 0.000 1.054 89 V CA -0.648 61.623 62.300 -0.048 0.000 0.882 89 V CB 1.810 33.644 31.823 0.017 0.000 1.002 89 V HN 0.991 nan 8.190 nan 0.000 0.424 90 E N 4.689 124.827 120.200 -0.103 0.000 2.304 90 E HA 0.352 4.703 4.350 0.001 0.000 0.277 90 E C -0.255 176.266 176.600 -0.133 0.000 0.898 90 E CA -0.526 55.770 56.400 -0.174 0.000 0.764 90 E CB 1.837 31.381 29.700 -0.261 0.000 1.216 90 E HN 0.542 nan 8.360 nan 0.000 0.419 91 I N 2.633 123.129 120.570 -0.124 0.000 2.676 91 I HA 0.096 4.267 4.170 0.001 0.000 0.259 91 I C 0.524 176.590 176.117 -0.085 0.000 1.194 91 I CA 0.878 62.145 61.300 -0.055 0.000 1.473 91 I CB 0.140 38.141 38.000 0.001 0.000 1.096 91 I HN 0.402 nan 8.210 nan 0.000 0.443 92 S N 0.433 115.996 115.700 -0.228 0.000 2.416 92 S HA 0.082 4.553 4.470 0.001 0.000 0.287 92 S C 1.244 175.615 174.600 -0.381 0.000 1.139 92 S CA -0.417 57.587 58.200 -0.327 0.000 1.058 92 S CB 0.306 63.080 63.200 -0.710 0.000 0.967 92 S HN 0.450 nan 8.310 nan 0.000 0.495 93 E N 3.827 123.897 120.200 -0.217 0.000 2.110 93 E HA -0.160 4.190 4.350 0.001 0.000 0.193 93 E C 1.603 178.007 176.600 -0.326 0.000 0.988 93 E CA 1.016 57.269 56.400 -0.246 0.000 0.804 93 E CB -0.059 29.612 29.700 -0.048 0.000 0.745 93 E HN 0.735 nan 8.360 nan 0.000 0.458 94 L N 0.385 121.464 121.223 -0.240 0.000 2.046 94 L HA -0.054 4.287 4.340 0.001 0.000 0.208 94 L C 2.281 178.956 176.870 -0.325 0.000 1.077 94 L CA 2.238 56.973 54.840 -0.175 0.000 0.747 94 L CB -0.906 41.148 42.059 -0.008 0.000 0.896 94 L HN 0.252 nan 8.230 nan 0.000 0.432 95 G N -0.591 107.757 108.800 -0.753 0.000 2.418 95 G HA2 -0.259 3.701 3.960 0.001 0.000 0.217 95 G HA3 -0.259 3.701 3.960 0.001 0.000 0.217 95 G C 1.643 176.191 174.900 -0.587 0.000 1.158 95 G CA 1.169 45.575 45.100 -1.156 0.000 0.771 95 G HN 0.449 nan 8.290 nan 0.000 0.545 96 I N 0.205 120.441 120.570 -0.557 0.000 2.252 96 I HA -0.191 3.980 4.170 0.001 0.000 0.245 96 I C 3.010 178.942 176.117 -0.309 0.000 1.102 96 I CA 1.091 62.114 61.300 -0.462 0.000 1.385 96 I CB -0.226 37.387 38.000 -0.645 0.000 1.064 96 I HN 0.238 nan 8.210 nan 0.000 0.414 97 Q N 0.383 119.974 119.800 -0.348 0.000 2.119 97 Q HA -0.214 4.126 4.340 0.001 0.000 0.201 97 Q C 2.032 178.022 176.000 -0.017 0.000 0.972 97 Q CA 1.283 56.987 55.803 -0.165 0.000 0.847 97 Q CB -0.082 28.584 28.738 -0.120 0.000 0.903 97 Q HN 0.527 nan 8.270 nan 0.000 0.433 98 E N 0.051 120.218 120.200 -0.055 0.000 2.150 98 E HA -0.174 4.176 4.350 0.001 0.000 0.193 98 E C 1.598 178.183 176.600 -0.026 0.000 0.985 98 E CA 0.691 57.088 56.400 -0.005 0.000 0.814 98 E CB -0.081 29.641 29.700 0.036 0.000 0.752 98 E HN 0.259 nan 8.360 nan 0.000 0.466 99 F N 0.565 120.386 119.950 -0.214 0.000 2.075 99 F HA -0.217 4.310 4.527 0.000 0.000 0.297 99 F C 1.717 177.350 175.800 -0.278 0.000 1.113 99 F CA 1.433 59.252 58.000 -0.301 0.000 1.218 99 F CB -0.294 38.395 39.000 -0.519 0.000 0.984 99 F HN -0.083 nan 8.300 nan 0.000 0.472 100 F N 0.583 120.464 119.950 -0.115 0.000 2.171 100 F HA -0.163 4.364 4.527 0.001 0.000 0.300 100 F C 2.576 178.319 175.800 -0.094 0.000 1.090 100 F CA 1.852 59.781 58.000 -0.119 0.000 1.293 100 F CB -1.439 37.581 39.000 0.034 0.000 1.013 100 F HN -0.086 nan 8.300 nan 0.000 0.486 101 T N -0.517 114.104 114.554 0.111 0.000 2.708 101 T HA -0.170 4.180 4.350 0.001 0.000 0.266 101 T C 1.770 176.458 174.700 -0.020 0.000 1.037 101 T CA 1.634 63.776 62.100 0.070 0.000 1.146 101 T CB -0.315 68.594 68.868 0.069 0.000 0.865 101 T HN 0.322 nan 8.240 nan 0.000 0.435 102 E N 0.809 120.956 120.200 -0.089 0.000 2.150 102 E HA -0.073 4.278 4.350 0.001 0.000 0.193 102 E C 2.106 178.611 176.600 -0.157 0.000 0.985 102 E CA 0.626 56.965 56.400 -0.101 0.000 0.814 102 E CB 0.020 29.668 29.700 -0.087 0.000 0.752 102 E HN 0.353 nan 8.360 nan 0.000 0.466 103 Q N 0.512 120.124 119.800 -0.313 0.000 2.360 103 Q HA 0.017 4.357 4.340 0.001 0.000 0.202 103 Q C -0.111 175.806 176.000 -0.138 0.000 0.915 103 Q CA -0.002 55.614 55.803 -0.312 0.000 0.943 103 Q CB -0.021 28.307 28.738 -0.684 0.000 1.064 103 Q HN 0.184 nan 8.270 nan 0.000 0.511 104 N N 0.483 119.141 118.700 -0.071 0.000 2.696 104 N HA -0.191 4.549 4.740 0.001 0.000 0.256 104 N C -1.551 173.992 175.510 0.055 0.000 1.031 104 N CA 0.341 53.396 53.050 0.008 0.000 0.730 104 N CB -1.097 37.393 38.487 0.005 0.000 0.894 104 N HN 0.212 nan 8.380 nan 0.000 0.544 105 L N 0.483 121.784 121.223 0.130 0.000 2.362 105 L HA 0.502 4.842 4.340 0.001 0.000 0.275 105 L C 0.544 177.593 176.870 0.297 0.000 0.998 105 L CA -0.935 54.046 54.840 0.235 0.000 0.820 105 L CB 1.876 44.150 42.059 0.357 0.000 1.270 105 L HN 0.319 nan 8.230 nan 0.000 0.415 106 S N 1.577 117.373 115.700 0.160 0.000 2.617 106 S HA 0.688 5.159 4.470 0.001 0.000 0.269 106 S C -0.751 173.863 174.600 0.023 0.000 1.292 106 S CA -0.446 57.776 58.200 0.037 0.000 1.010 106 S CB 1.262 64.436 63.200 -0.043 0.000 0.944 106 S HN 0.539 nan 8.310 nan 0.000 0.536 107 Y N -1.647 118.526 120.300 -0.212 0.000 2.705 107 Y HA 0.808 5.358 4.550 0.001 0.000 0.332 107 Y C -0.654 175.126 175.900 -0.200 0.000 1.221 107 Y CA -0.907 56.994 58.100 -0.332 0.000 1.059 107 Y CB 0.751 38.665 38.460 -0.910 0.000 1.298 107 Y HN 0.944 nan 8.280 nan 0.000 0.459 108 S N -0.617 115.083 115.700 0.000 0.000 2.697 108 S HA 0.795 5.265 4.470 0.001 0.000 0.289 108 S C -1.447 173.152 174.600 -0.001 0.000 1.149 108 S CA -1.035 57.130 58.200 -0.058 0.000 0.850 108 S CB 2.615 65.764 63.200 -0.085 0.000 1.151 108 S HN 0.764 nan 8.310 nan 0.000 0.491 109 E N -0.174 119.957 120.200 -0.116 0.000 2.299 109 E HA 0.682 5.033 4.350 0.001 0.000 0.265 109 E C -1.155 175.308 176.600 -0.227 0.000 0.911 109 E CA -0.814 55.412 56.400 -0.289 0.000 0.789 109 E CB 1.946 31.396 29.700 -0.416 0.000 1.246 109 E HN 0.686 nan 8.360 nan 0.000 0.427 110 E N 1.093 121.129 120.200 -0.274 0.000 2.390 110 E HA 0.307 4.658 4.350 0.001 0.000 0.277 110 E C -2.640 173.835 176.600 -0.208 0.000 0.939 110 E CA -2.142 54.142 56.400 -0.195 0.000 0.769 110 E CB 2.520 32.125 29.700 -0.159 0.000 1.251 110 E HN 0.265 nan 8.360 nan 0.000 0.450 111 P HA 0.252 nan 4.420 nan 0.000 0.277 111 P C -0.445 176.787 177.300 -0.113 0.000 1.240 111 P CA -0.183 62.846 63.100 -0.118 0.000 0.798 111 P CB 0.907 32.562 31.700 -0.076 0.000 0.979 112 I N 2.710 123.225 120.570 -0.092 0.000 2.276 112 I HA 0.029 4.199 4.170 0.001 0.000 0.290 112 I C 1.994 178.101 176.117 -0.017 0.000 1.109 112 I CA -0.098 61.167 61.300 -0.059 0.000 1.229 112 I CB 0.379 38.366 38.000 -0.021 0.000 1.452 112 I HN 0.431 nan 8.210 nan 0.000 0.497 113 T N 0.974 115.518 114.554 -0.017 0.000 2.778 113 T HA -0.204 4.147 4.350 0.001 0.000 0.269 113 T C 1.302 176.007 174.700 0.009 0.000 1.050 113 T CA 1.368 63.464 62.100 -0.006 0.000 1.137 113 T CB -0.145 68.719 68.868 -0.007 0.000 0.860 113 T HN 0.498 nan 8.240 nan 0.000 0.468 114 E N 0.866 121.080 120.200 0.023 0.000 2.274 114 E HA 0.130 4.481 4.350 0.001 0.000 0.194 114 E C 0.391 177.012 176.600 0.034 0.000 0.996 114 E CA 0.488 56.906 56.400 0.030 0.000 0.840 114 E CB 0.019 29.743 29.700 0.040 0.000 0.772 114 E HN 0.533 nan 8.360 nan 0.000 0.491 115 I N 1.733 122.326 120.570 0.038 0.000 2.621 115 I HA 0.268 4.439 4.170 0.001 0.000 0.276 115 I C -2.524 173.611 176.117 0.031 0.000 1.118 115 I CA -2.962 58.364 61.300 0.043 0.000 1.159 115 I CB 0.408 38.445 38.000 0.062 0.000 1.357 115 I HN -0.264 nan 8.210 nan 0.000 0.513 116 P HA 0.069 nan 4.420 nan 0.000 0.263 116 P C 1.133 178.446 177.300 0.020 0.000 1.168 116 P CA 1.164 64.274 63.100 0.016 0.000 0.759 116 P CB 0.586 32.296 31.700 0.016 0.000 0.782 117 G N 1.255 110.063 108.800 0.013 0.000 2.195 117 G HA2 -0.211 3.749 3.960 0.001 0.000 0.246 117 G HA3 -0.211 3.749 3.960 0.001 0.000 0.246 117 G C 0.310 175.223 174.900 0.022 0.000 0.984 117 G CA 0.356 45.467 45.100 0.018 0.000 0.633 117 G HN 0.859 nan 8.290 nan 0.000 0.525 118 T N -1.827 112.738 114.554 0.017 0.000 2.952 118 T HA 0.788 5.138 4.350 0.001 0.000 0.286 118 T C -0.394 174.289 174.700 -0.028 0.000 1.024 118 T CA -0.390 61.724 62.100 0.022 0.000 1.029 118 T CB 2.756 71.654 68.868 0.050 0.000 1.094 118 T HN 0.410 nan 8.240 nan 0.000 0.515 119 K N 0.130 120.504 120.400 -0.042 0.000 2.482 119 K HA 0.705 5.025 4.320 0.001 0.000 0.257 119 K C -1.609 174.867 176.600 -0.208 0.000 0.969 119 K CA -1.079 55.096 56.287 -0.185 0.000 0.842 119 K CB 2.815 35.111 32.500 -0.341 0.000 1.359 119 K HN 0.490 nan 8.250 nan 0.000 0.441 120 V N 2.757 122.458 119.914 -0.354 0.000 2.459 120 V HA 0.540 4.660 4.120 0.001 0.000 0.295 120 V C -1.608 174.283 176.094 -0.338 0.000 1.029 120 V CA -0.567 61.537 62.300 -0.328 0.000 0.874 120 V CB 0.630 32.085 31.823 -0.614 0.000 0.985 120 V HN 0.574 nan 8.190 nan 0.000 0.438 121 F N 6.147 126.054 119.950 -0.072 0.000 2.404 121 F HA 0.565 5.092 4.527 0.001 0.000 0.354 121 F C 0.623 176.433 175.800 0.016 0.000 1.122 121 F CA -0.454 57.513 58.000 -0.057 0.000 1.080 121 F CB 1.446 40.381 39.000 -0.109 0.000 1.131 121 F HN 0.305 nan 8.300 nan 0.000 0.471 122 K N 2.495 122.954 120.400 0.098 0.000 2.274 122 K HA 0.401 4.722 4.320 0.001 0.000 0.262 122 K C -0.289 176.379 176.600 0.113 0.000 0.961 122 K CA -0.788 55.577 56.287 0.131 0.000 0.833 122 K CB 1.805 34.344 32.500 0.064 0.000 1.102 122 K HN 0.660 nan 8.250 nan 0.000 0.436 123 S N 1.166 117.018 115.700 0.253 0.000 2.572 123 S HA 0.013 4.484 4.470 0.001 0.000 0.279 123 S C 0.960 175.653 174.600 0.155 0.000 1.341 123 S CA -0.451 57.914 58.200 0.275 0.000 1.043 123 S CB 1.264 64.746 63.200 0.470 0.000 0.887 123 S HN 0.534 nan 8.310 nan 0.000 0.516 124 S N 2.023 117.791 115.700 0.114 0.000 2.399 124 S HA -0.128 4.343 4.470 0.001 0.000 0.231 124 S C 2.245 176.895 174.600 0.083 0.000 1.022 124 S CA 1.248 59.489 58.200 0.067 0.000 0.983 124 S CB -0.761 62.462 63.200 0.038 0.000 0.803 124 S HN 1.019 nan 8.310 nan 0.000 0.480 125 S N 1.001 116.770 115.700 0.116 0.000 2.442 125 S HA 0.069 4.539 4.470 0.001 0.000 0.236 125 S C 1.758 176.421 174.600 0.106 0.000 1.007 125 S CA 1.173 59.437 58.200 0.108 0.000 0.965 125 S CB -0.786 62.492 63.200 0.130 0.000 0.773 125 S HN 0.883 nan 8.310 nan 0.000 0.504 126 G N 1.371 110.244 108.800 0.121 0.000 2.179 126 G HA2 -0.327 3.634 3.960 0.001 0.000 0.260 126 G HA3 -0.327 3.634 3.960 0.001 0.000 0.260 126 G C 0.500 175.481 174.900 0.133 0.000 0.977 126 G CA 0.455 45.623 45.100 0.113 0.000 0.641 126 G HN 0.671 nan 8.290 nan 0.000 0.533 127 N N -0.379 118.414 118.700 0.156 0.000 2.373 127 N HA 0.368 5.109 4.740 0.001 0.000 0.181 127 N C 0.418 176.041 175.510 0.188 0.000 1.082 127 N CA 0.424 53.573 53.050 0.166 0.000 0.885 127 N CB 0.578 39.162 38.487 0.161 0.000 0.977 127 N HN 0.473 nan 8.380 nan 0.000 0.462 128 I N 0.197 120.898 120.570 0.218 0.000 2.499 128 I HA 0.280 4.451 4.170 0.001 0.000 0.288 128 I C -0.940 175.337 176.117 0.266 0.000 1.048 128 I CA -0.580 60.847 61.300 0.211 0.000 1.062 128 I CB 2.193 40.321 38.000 0.214 0.000 1.238 128 I HN -0.201 nan 8.210 nan 0.000 0.426 129 S N 6.879 122.717 115.700 0.230 0.000 2.605 129 S HA 0.633 5.104 4.470 0.001 0.000 0.308 129 S C -0.589 174.175 174.600 0.274 0.000 1.113 129 S CA -0.568 57.792 58.200 0.267 0.000 1.049 129 S CB 1.434 64.798 63.200 0.274 0.000 1.001 129 S HN 0.361 nan 8.310 nan 0.000 0.480 130 L N 3.811 125.202 121.223 0.280 0.000 2.294 130 L HA 0.478 4.819 4.340 0.001 0.000 0.283 130 L C -1.079 175.978 176.870 0.311 0.000 1.015 130 L CA -0.735 54.238 54.840 0.222 0.000 0.831 130 L CB 0.709 42.798 42.059 0.050 0.000 1.217 130 L HN 0.659 nan 8.230 nan 0.000 0.420 131 Y N 1.829 122.193 120.300 0.107 0.000 2.436 131 Y HA 0.040 4.590 4.550 0.001 0.000 0.336 131 Y C 0.756 176.711 175.900 0.091 0.000 1.049 131 Y CA -0.258 57.909 58.100 0.112 0.000 1.294 131 Y CB 1.235 39.750 38.460 0.093 0.000 1.179 131 Y HN 0.550 nan 8.280 nan 0.000 0.520 132 C N 6.630 126.073 119.300 0.239 0.000 2.225 132 C HA 0.614 5.074 4.460 0.001 0.000 0.437 132 C C 0.185 175.253 174.990 0.130 0.000 1.039 132 C CA -0.835 58.287 59.018 0.173 0.000 1.406 132 C CB -2.907 25.008 27.740 0.292 0.000 1.548 132 C HN 0.928 nan 8.230 nan 0.000 0.515 133 C N 1.859 121.227 119.300 0.113 0.000 3.276 133 C HA 0.789 5.250 4.460 0.001 0.000 0.370 133 C C -0.094 174.929 174.990 0.055 0.000 1.624 133 C CA -0.546 58.529 59.018 0.097 0.000 1.179 133 C CB 0.822 28.641 27.740 0.132 0.000 1.909 133 C HN 0.546 nan 8.230 nan 0.000 0.434 134 S N -0.369 115.364 115.700 0.055 0.000 2.586 134 S HA 0.437 4.907 4.470 0.001 0.000 0.274 134 S C 0.751 175.312 174.600 -0.065 0.000 1.281 134 S CA -0.135 58.071 58.200 0.009 0.000 1.035 134 S CB 0.558 63.819 63.200 0.100 0.000 0.962 134 S HN 1.051 nan 8.310 nan 0.000 0.512 135 I N 4.006 124.435 120.570 -0.235 0.000 2.335 135 I HA -0.068 4.103 4.170 0.001 0.000 0.251 135 I C 0.990 176.918 176.117 -0.316 0.000 1.129 135 I CA 1.738 62.850 61.300 -0.313 0.000 1.402 135 I CB -0.288 37.440 38.000 -0.453 0.000 1.069 135 I HN 0.751 nan 8.210 nan 0.000 0.424 136 F N 0.353 120.325 119.950 0.037 0.000 2.771 136 F HA -0.047 4.480 4.527 0.001 0.000 0.299 136 F C 1.963 177.771 175.800 0.013 0.000 1.177 136 F CA 0.521 58.534 58.000 0.022 0.000 1.450 136 F CB -0.779 38.241 39.000 0.033 0.000 1.114 136 F HN 0.157 nan 8.300 nan 0.000 0.587 137 D N -0.265 120.205 120.400 0.117 0.000 2.346 137 D HA 0.043 4.684 4.640 0.001 0.000 0.206 137 D C 2.431 178.760 176.300 0.049 0.000 1.001 137 D CA 0.389 54.444 54.000 0.092 0.000 0.871 137 D CB -0.046 40.809 40.800 0.092 0.000 0.943 137 D HN 0.266 nan 8.370 nan 0.000 0.518 138 L N 1.038 122.260 121.223 -0.001 0.000 2.081 138 L HA -0.153 4.188 4.340 0.001 0.000 0.212 138 L C -0.510 176.329 176.870 -0.053 0.000 1.080 138 L CA 1.368 56.170 54.840 -0.062 0.000 0.754 138 L CB -1.725 40.231 42.059 -0.170 0.000 0.893 138 L HN 0.013 nan 8.230 nan 0.000 0.433 139 P HA -0.133 nan 4.420 nan 0.000 0.225 139 P C 1.202 178.499 177.300 -0.006 0.000 1.148 139 P CA 1.240 64.327 63.100 -0.023 0.000 0.779 139 P CB -0.020 31.679 31.700 -0.000 0.000 0.780 140 R N -1.101 119.406 120.500 0.013 0.000 2.317 140 R HA 0.114 4.454 4.340 0.001 0.000 0.208 140 R C 1.011 177.329 176.300 0.029 0.000 0.914 140 R CA 0.433 56.546 56.100 0.022 0.000 1.060 140 R CB -0.127 30.193 30.300 0.033 0.000 1.015 140 R HN 0.309 nan 8.270 nan 0.000 0.498 141 T N -3.084 111.488 114.554 0.031 0.000 2.922 141 T HA 0.246 4.596 4.350 0.001 0.000 0.281 141 T C 0.255 174.973 174.700 0.031 0.000 1.005 141 T CA -0.809 61.327 62.100 0.061 0.000 0.982 141 T CB 1.334 70.279 68.868 0.130 0.000 1.158 141 T HN -0.032 nan 8.240 nan 0.000 0.566 142 N N 0.007 118.739 118.700 0.054 0.000 2.635 142 N HA 0.314 5.054 4.740 0.001 0.000 0.307 142 N C 1.009 176.534 175.510 0.024 0.000 1.433 142 N CA -0.139 52.924 53.050 0.021 0.000 0.973 142 N CB 0.013 38.513 38.487 0.022 0.000 1.304 142 N HN 0.568 nan 8.380 nan 0.000 0.507 143 I N 0.364 120.933 120.570 -0.002 0.000 2.614 143 I HA -0.061 4.110 4.170 0.001 0.000 0.258 143 I C 1.085 177.121 176.117 -0.134 0.000 1.189 143 I CA 0.814 62.090 61.300 -0.039 0.000 1.462 143 I CB -0.137 37.724 38.000 -0.231 0.000 1.092 143 I HN 0.370 nan 8.210 nan 0.000 0.442 144 G N 0.953 109.656 108.800 -0.162 0.000 2.632 144 G HA2 -0.206 3.755 3.960 0.001 0.000 0.224 144 G HA3 -0.206 3.755 3.960 0.001 0.000 0.224 144 G C -0.713 173.953 174.900 -0.390 0.000 1.341 144 G CA -0.500 44.443 45.100 -0.262 0.000 0.880 144 G HN 0.218 nan 8.290 nan 0.000 0.566 145 K N -0.536 119.580 120.400 -0.473 0.000 2.156 145 K HA 0.759 5.079 4.320 0.001 0.000 0.250 145 K C -0.859 175.321 176.600 -0.700 0.000 0.955 145 K CA -0.350 55.694 56.287 -0.404 0.000 0.855 145 K CB 1.371 33.758 32.500 -0.188 0.000 1.101 145 K HN 0.337 nan 8.250 nan 0.000 0.434 146 F N 0.146 120.038 119.950 -0.096 0.000 2.563 146 F HA 0.256 4.783 4.527 0.001 0.000 0.316 146 F C 1.336 177.131 175.800 -0.008 0.000 1.076 146 F CA -0.697 57.268 58.000 -0.059 0.000 0.921 146 F CB 1.696 40.639 39.000 -0.094 0.000 1.209 146 F HN 0.468 nan 8.300 nan 0.000 0.462 147 D N 1.038 121.556 120.400 0.197 0.000 2.213 147 D HA 0.021 4.662 4.640 0.001 0.000 0.205 147 D C 0.231 176.621 176.300 0.150 0.000 0.961 147 D CA 1.295 55.391 54.000 0.160 0.000 0.853 147 D CB 0.701 41.573 40.800 0.120 0.000 0.967 147 D HN 0.375 nan 8.370 nan 0.000 0.496 148 M N 0.486 120.143 119.600 0.094 0.000 2.484 148 M HA 0.405 4.885 4.480 0.001 0.000 0.289 148 M C -2.092 174.101 176.300 -0.178 0.000 1.206 148 M CA -0.493 54.788 55.300 -0.030 0.000 0.892 148 M CB 2.959 35.507 32.600 -0.087 0.000 1.712 148 M HN -0.304 nan 8.290 nan 0.000 0.462 149 I N 2.774 123.148 120.570 -0.326 0.000 2.582 149 I HA 0.392 4.562 4.170 0.001 0.000 0.292 149 I C -1.688 174.080 176.117 -0.582 0.000 1.066 149 I CA -0.515 60.442 61.300 -0.573 0.000 1.053 149 I CB 2.144 39.588 38.000 -0.927 0.000 1.241 149 I HN 0.745 nan 8.210 nan 0.000 0.421 150 W N 7.297 128.029 121.300 -0.946 0.000 2.318 150 W HA 0.353 5.013 4.660 0.001 0.000 0.315 150 W C -1.475 174.594 176.519 -0.750 0.000 1.033 150 W CA -0.386 56.444 57.345 -0.858 0.000 1.275 150 W CB 1.450 30.207 29.460 -1.173 0.000 1.250 150 W HN 0.474 nan 8.180 nan 0.000 0.421 151 D N 6.749 126.525 120.400 -1.041 0.000 2.464 151 D HA 0.218 4.858 4.640 0.001 0.000 0.243 151 D C -0.977 174.789 176.300 -0.889 0.000 1.104 151 D CA -0.081 53.459 54.000 -0.767 0.000 0.883 151 D CB 0.832 41.443 40.800 -0.315 0.000 1.050 151 D HN 0.326 nan 8.370 nan 0.000 0.524 152 R N 1.984 121.971 120.500 -0.854 0.000 2.574 152 R HA 0.466 4.807 4.340 0.001 0.000 0.288 152 R C 0.435 176.583 176.300 -0.254 0.000 1.004 152 R CA -0.034 55.720 56.100 -0.576 0.000 0.895 152 R CB 1.295 31.210 30.300 -0.641 0.000 1.191 152 R HN 0.522 nan 8.270 nan 0.000 0.444 153 G N 2.438 111.156 108.800 -0.137 0.000 2.179 153 G HA2 -0.346 3.614 3.960 0.001 0.000 0.257 153 G HA3 -0.346 3.614 3.960 0.001 0.000 0.257 153 G C 0.283 175.051 174.900 -0.219 0.000 1.010 153 G CA 0.885 45.918 45.100 -0.112 0.000 0.736 153 G HN 0.855 nan 8.290 nan 0.000 0.513 154 A N -1.066 121.615 122.820 -0.232 0.000 2.083 154 A HA 0.656 4.976 4.320 0.001 0.000 0.209 154 A C 2.042 179.416 177.584 -0.350 0.000 1.969 154 A CA 1.273 53.145 52.037 -0.275 0.000 0.933 154 A CB -0.464 18.403 19.000 -0.220 0.000 1.304 154 A HN 1.193 nan 8.150 nan 0.000 0.621 155 L N 1.222 122.250 121.223 -0.326 0.000 2.081 155 L HA -0.132 4.208 4.340 0.001 0.000 0.212 155 L C 2.152 178.890 176.870 -0.219 0.000 1.080 155 L CA 2.724 57.299 54.840 -0.442 0.000 0.754 155 L CB -0.424 41.564 42.059 -0.120 0.000 0.893 155 L HN 0.456 nan 8.230 nan 0.000 0.433 156 V N -3.374 116.491 119.914 -0.082 0.000 3.573 156 V HA 0.232 4.352 4.120 0.001 0.000 0.270 156 V C 2.020 178.208 176.094 0.156 0.000 1.221 156 V CA 0.955 63.300 62.300 0.076 0.000 1.163 156 V CB -1.215 30.676 31.823 0.113 0.000 0.847 156 V HN 0.400 nan 8.190 nan 0.000 0.468 157 A N -0.088 122.754 122.820 0.037 0.000 2.197 157 A HA 0.433 4.753 4.320 0.001 0.000 0.210 157 A C 1.026 178.789 177.584 0.298 0.000 1.180 157 A CA -0.029 52.079 52.037 0.117 0.000 0.846 157 A CB -0.106 18.750 19.000 -0.241 0.000 0.884 157 A HN 0.408 nan 8.150 nan 0.000 0.487 158 I N 2.161 122.782 120.570 0.086 0.000 2.648 158 I HA -0.006 4.164 4.170 0.001 0.000 0.284 158 I C -0.399 175.780 176.117 0.103 0.000 1.153 158 I CA -0.231 61.103 61.300 0.057 0.000 1.426 158 I CB -0.289 37.582 38.000 -0.217 0.000 1.381 158 I HN 0.211 nan 8.210 nan 0.000 0.571 159 N N 8.846 127.600 118.700 0.090 0.000 2.357 159 N HA -0.021 4.719 4.740 0.001 0.000 0.257 159 N C -1.528 173.794 175.510 -0.313 0.000 1.250 159 N CA -0.918 52.030 53.050 -0.169 0.000 0.862 159 N CB 0.218 38.683 38.487 -0.037 0.000 1.066 159 N HN 0.330 nan 8.380 nan 0.000 0.468 160 P HA -0.170 nan 4.420 nan 0.000 0.217 160 P C 1.206 178.379 177.300 -0.211 0.000 1.158 160 P CA 1.693 64.566 63.100 -0.378 0.000 0.887 160 P CB 0.096 31.547 31.700 -0.414 0.000 0.792 161 G N -1.035 107.653 108.800 -0.187 0.000 2.498 161 G HA2 -0.202 3.758 3.960 0.001 0.000 0.219 161 G HA3 -0.202 3.758 3.960 0.001 0.000 0.219 161 G C 0.923 175.752 174.900 -0.118 0.000 1.119 161 G CA 0.674 45.693 45.100 -0.134 0.000 0.766 161 G HN 0.220 nan 8.290 nan 0.000 0.552 162 D N -0.261 120.074 120.400 -0.108 0.000 2.339 162 D HA 0.088 4.729 4.640 0.001 0.000 0.217 162 D C 2.397 178.723 176.300 0.044 0.000 1.050 162 D CA -0.094 53.859 54.000 -0.078 0.000 0.856 162 D CB 0.040 40.814 40.800 -0.044 0.000 0.922 162 D HN 0.247 nan 8.370 nan 0.000 0.518 163 R N 0.623 121.116 120.500 -0.012 0.000 2.096 163 R HA -0.079 4.262 4.340 0.001 0.000 0.235 163 R C 2.071 178.392 176.300 0.035 0.000 1.127 163 R CA 0.823 56.931 56.100 0.015 0.000 0.968 163 R CB 0.031 30.286 30.300 -0.075 0.000 0.861 163 R HN 0.101 nan 8.270 nan 0.000 0.440 164 K N 0.576 120.960 120.400 -0.028 0.000 2.057 164 K HA -0.163 4.157 4.320 0.001 0.000 0.206 164 K C 2.233 178.837 176.600 0.007 0.000 1.050 164 K CA 1.381 57.638 56.287 -0.049 0.000 0.935 164 K CB -0.230 32.230 32.500 -0.066 0.000 0.715 164 K HN 0.212 nan 8.250 nan 0.000 0.439 165 C N 0.575 119.898 119.300 0.038 0.000 2.429 165 C HA -0.138 4.322 4.460 0.001 0.000 0.277 165 C C 2.550 177.667 174.990 0.212 0.000 1.262 165 C CA 0.820 59.884 59.018 0.077 0.000 1.733 165 C CB -1.111 26.615 27.740 -0.024 0.000 2.010 165 C HN 0.636 nan 8.230 nan 0.000 0.483 166 Y N 2.075 122.495 120.300 0.200 0.000 2.097 166 Y HA -0.095 4.455 4.550 0.001 0.000 0.282 166 Y C 2.454 178.355 175.900 0.001 0.000 1.152 166 Y CA 2.347 60.550 58.100 0.172 0.000 1.136 166 Y CB -0.764 37.781 38.460 0.141 0.000 0.975 166 Y HN 0.331 nan 8.280 nan 0.000 0.498 167 A N 0.170 123.004 122.820 0.024 0.000 1.908 167 A HA -0.218 4.102 4.320 0.001 0.000 0.218 167 A C 1.935 179.359 177.584 -0.266 0.000 1.181 167 A CA 2.098 53.962 52.037 -0.288 0.000 0.627 167 A CB -0.894 17.772 19.000 -0.557 0.000 0.818 167 A HN 0.595 nan 8.150 nan 0.000 0.445 168 D N -0.760 119.624 120.400 -0.026 0.000 2.178 168 D HA -0.076 4.564 4.640 0.001 0.000 0.202 168 D C 1.954 178.265 176.300 0.019 0.000 0.974 168 D CA 1.689 55.756 54.000 0.112 0.000 0.841 168 D CB -0.553 40.294 40.800 0.078 0.000 0.953 168 D HN 0.406 nan 8.370 nan 0.000 0.478 169 T N 1.120 115.633 114.554 -0.069 0.000 2.777 169 T HA -0.107 4.244 4.350 0.001 0.000 0.266 169 T C 1.981 176.545 174.700 -0.226 0.000 1.040 169 T CA 0.792 62.821 62.100 -0.118 0.000 1.141 169 T CB -0.015 68.786 68.868 -0.111 0.000 0.868 169 T HN 0.057 nan 8.240 nan 0.000 0.444 170 M N 0.558 119.935 119.600 -0.372 0.000 2.108 170 M HA -0.003 4.477 4.480 0.001 0.000 0.261 170 M C 1.989 178.112 176.300 -0.295 0.000 1.066 170 M CA 1.457 56.523 55.300 -0.390 0.000 1.107 170 M CB -1.392 30.980 32.600 -0.380 0.000 1.356 170 M HN 0.239 nan 8.290 nan 0.000 0.406 171 F N 0.970 120.861 119.950 -0.098 0.000 2.216 171 F HA -0.158 4.369 4.527 0.001 0.000 0.300 171 F C 2.785 178.505 175.800 -0.133 0.000 1.085 171 F CA 1.548 59.471 58.000 -0.128 0.000 1.326 171 F CB -1.416 37.533 39.000 -0.085 0.000 1.027 171 F HN 0.285 nan 8.300 nan 0.000 0.497 172 S N -0.564 115.168 115.700 0.053 0.000 2.555 172 S HA -0.034 4.437 4.470 0.001 0.000 0.230 172 S C 1.568 176.133 174.600 -0.059 0.000 0.978 172 S CA 0.619 58.817 58.200 -0.004 0.000 0.934 172 S CB -0.693 62.495 63.200 -0.020 0.000 0.766 172 S HN 0.441 nan 8.310 nan 0.000 0.533 173 L N 0.252 121.414 121.223 -0.101 0.000 2.616 173 L HA 0.433 4.774 4.340 0.001 0.000 0.229 173 L C 0.113 176.973 176.870 -0.017 0.000 1.110 173 L CA -0.039 54.744 54.840 -0.096 0.000 0.884 173 L CB 0.040 41.946 42.059 -0.256 0.000 1.115 173 L HN 0.238 nan 8.230 nan 0.000 0.481 174 L N -0.115 121.065 121.223 -0.071 0.000 2.312 174 L HA 0.451 4.791 4.340 0.001 0.000 0.281 174 L C 0.953 177.832 176.870 0.014 0.000 1.070 174 L CA -0.498 54.290 54.840 -0.087 0.000 0.805 174 L CB 1.178 42.996 42.059 -0.401 0.000 1.174 174 L HN -0.051 nan 8.230 nan 0.000 0.434 175 G N 1.331 110.189 108.800 0.097 0.000 2.621 175 G HA2 0.156 4.117 3.960 0.001 0.000 0.271 175 G HA3 0.156 4.117 3.960 0.001 0.000 0.271 175 G C 0.594 175.632 174.900 0.231 0.000 1.236 175 G CA -0.467 44.705 45.100 0.120 0.000 0.958 175 G HN 0.753 nan 8.290 nan 0.000 0.512 176 K N -0.453 120.046 120.400 0.166 0.000 2.063 176 K HA -0.059 4.262 4.320 0.001 0.000 0.208 176 K C 0.686 177.404 176.600 0.196 0.000 1.048 176 K CA 1.120 57.507 56.287 0.167 0.000 0.928 176 K CB -0.063 32.489 32.500 0.087 0.000 0.713 176 K HN 0.212 nan 8.250 nan 0.000 0.442 177 K N 0.461 120.955 120.400 0.156 0.000 2.221 177 K HA 0.359 4.679 4.320 0.001 0.000 0.258 177 K C -0.854 175.844 176.600 0.164 0.000 0.944 177 K CA -0.656 55.657 56.287 0.045 0.000 0.823 177 K CB 1.480 33.986 32.500 0.010 0.000 1.113 177 K HN -0.068 nan 8.250 nan 0.000 0.431 178 F N -1.220 118.766 119.950 0.060 0.000 2.741 178 F HA 0.417 4.944 4.527 0.001 0.000 0.313 178 F C -1.686 174.144 175.800 0.050 0.000 1.153 178 F CA -1.140 56.896 58.000 0.060 0.000 0.931 178 F CB 1.413 40.463 39.000 0.084 0.000 1.335 178 F HN 0.284 nan 8.300 nan 0.000 0.460 179 Q N 1.372 121.353 119.800 0.301 0.000 2.294 179 Q HA 0.276 4.616 4.340 0.001 0.000 0.264 179 Q C -2.229 173.889 176.000 0.197 0.000 0.992 179 Q CA -0.571 55.325 55.803 0.154 0.000 0.747 179 Q CB 2.978 31.723 28.738 0.012 0.000 1.262 179 Q HN 0.828 nan 8.270 nan 0.000 0.452 180 Y N 4.045 124.406 120.300 0.102 0.000 2.417 180 Y HA 0.423 4.974 4.550 0.001 0.000 0.336 180 Y C -1.088 174.707 175.900 -0.175 0.000 0.961 180 Y CA -0.920 57.141 58.100 -0.065 0.000 1.215 180 Y CB 0.678 39.082 38.460 -0.094 0.000 1.120 180 Y HN 0.513 nan 8.280 nan 0.000 0.499 181 L N 7.644 128.872 121.223 0.008 0.000 2.265 181 L HA 0.369 4.709 4.340 0.001 0.000 0.288 181 L C -0.977 175.834 176.870 -0.100 0.000 1.058 181 L CA -0.731 54.078 54.840 -0.051 0.000 0.809 181 L CB 1.111 43.170 42.059 0.001 0.000 1.179 181 L HN 0.539 nan 8.230 nan 0.000 0.429 182 L N 4.702 125.886 121.223 -0.065 0.000 2.385 182 L HA 0.559 4.900 4.340 0.001 0.000 0.273 182 L C -0.971 175.835 176.870 -0.108 0.000 0.990 182 L CA -0.192 54.566 54.840 -0.137 0.000 0.821 182 L CB 1.778 43.754 42.059 -0.138 0.000 1.279 182 L HN 0.705 nan 8.230 nan 0.000 0.412 183 C N 6.614 125.763 119.300 -0.251 0.000 2.345 183 C HA 0.902 5.363 4.460 0.001 0.000 0.323 183 C C -0.293 174.708 174.990 0.017 0.000 1.276 183 C CA -0.176 58.783 59.018 -0.098 0.000 1.543 183 C CB 0.132 27.718 27.740 -0.257 0.000 2.211 183 C HN 0.849 nan 8.230 nan 0.000 0.493 184 V N 5.065 125.074 119.914 0.157 0.000 3.074 184 V HA 0.720 4.841 4.120 0.001 0.000 0.314 184 V C -0.868 175.386 176.094 0.267 0.000 1.117 184 V CA -0.858 61.553 62.300 0.186 0.000 1.014 184 V CB 1.733 33.660 31.823 0.174 0.000 1.057 184 V HN 0.823 nan 8.190 nan 0.000 0.438 185 L N 2.153 123.569 121.223 0.321 0.000 2.325 185 L HA 0.697 5.037 4.340 0.001 0.000 0.278 185 L C 0.158 177.338 176.870 0.518 0.000 1.023 185 L CA -0.329 54.769 54.840 0.431 0.000 0.811 185 L CB 1.910 44.282 42.059 0.522 0.000 1.249 185 L HN 0.880 nan 8.230 nan 0.000 0.431 186 S N 2.613 118.625 115.700 0.519 0.000 2.530 186 S HA 0.703 5.173 4.470 0.001 0.000 0.322 186 S C -1.115 173.760 174.600 0.458 0.000 1.085 186 S CA -0.397 58.102 58.200 0.499 0.000 1.096 186 S CB 0.347 63.803 63.200 0.427 0.000 0.988 186 S HN 0.480 nan 8.310 nan 0.000 0.466 187 Y N 0.955 121.330 120.300 0.127 0.000 2.725 187 Y HA 0.558 5.109 4.550 0.001 0.000 0.333 187 Y C -1.045 174.721 175.900 -0.224 0.000 1.242 187 Y CA -1.370 56.759 58.100 0.049 0.000 1.059 187 Y CB 0.392 38.961 38.460 0.181 0.000 1.306 187 Y HN 0.381 nan 8.280 nan 0.000 0.454 188 D N 3.683 124.122 120.400 0.065 0.000 2.338 188 D HA 0.195 4.835 4.640 0.001 0.000 0.255 188 D C -1.578 174.706 176.300 -0.026 0.000 1.237 188 D CA -2.197 51.750 54.000 -0.088 0.000 0.883 188 D CB 1.435 42.265 40.800 0.051 0.000 1.087 188 D HN 0.466 nan 8.370 nan 0.000 0.485 189 P HA -0.130 nan 4.420 nan 0.000 0.225 189 P C 1.076 178.431 177.300 0.092 0.000 1.148 189 P CA 0.980 64.035 63.100 -0.075 0.000 0.779 189 P CB -0.020 31.618 31.700 -0.103 0.000 0.780 190 T N -3.778 110.813 114.554 0.062 0.000 3.085 190 T HA 0.066 4.416 4.350 0.001 0.000 0.263 190 T C 1.634 176.402 174.700 0.112 0.000 1.127 190 T CA 0.540 62.686 62.100 0.077 0.000 1.103 190 T CB -0.379 68.519 68.868 0.050 0.000 0.921 190 T HN 0.006 nan 8.240 nan 0.000 0.510 191 K N 0.297 120.798 120.400 0.169 0.000 2.323 191 K HA 0.149 4.470 4.320 0.001 0.000 0.197 191 K C 0.129 176.886 176.600 0.263 0.000 1.043 191 K CA 0.424 56.829 56.287 0.196 0.000 0.997 191 K CB 0.123 32.748 32.500 0.209 0.000 0.807 191 K HN 0.593 nan 8.250 nan 0.000 0.497 192 H N 0.471 119.645 119.070 0.173 0.000 3.017 192 H HA 0.175 4.732 4.556 0.001 0.000 0.340 192 H C -2.329 173.067 175.328 0.114 0.000 1.014 192 H CA -1.543 54.557 56.048 0.087 0.000 1.341 192 H CB 2.105 31.849 29.762 -0.030 0.000 1.739 192 H HN -0.229 nan 8.280 nan 0.000 0.506 193 P HA 0.135 nan 4.420 nan 0.000 0.229 193 P C 0.257 177.406 177.300 -0.252 0.000 1.160 193 P CA 1.422 64.403 63.100 -0.197 0.000 0.777 193 P CB 0.389 32.003 31.700 -0.144 0.000 0.814 194 G N 0.992 109.242 108.800 -0.916 0.000 2.707 194 G HA2 -0.094 3.867 3.960 0.001 0.000 0.686 194 G HA3 -0.094 3.867 3.960 0.001 0.000 0.686 194 G C -3.116 171.236 174.900 -0.913 0.000 1.315 194 G CA -0.607 43.934 45.100 -0.932 0.000 0.832 194 G HN 0.114 nan 8.290 nan 0.000 0.573 195 P HA 0.423 nan 4.420 nan 0.000 0.278 195 P C -2.468 174.496 177.300 -0.559 0.000 1.258 195 P CA -1.282 61.200 63.100 -1.031 0.000 0.811 195 P CB 0.911 32.277 31.700 -0.558 0.000 1.063 196 P HA 0.219 nan 4.420 nan 0.000 0.275 196 P C -0.633 176.524 177.300 -0.239 0.000 1.228 196 P CA 0.011 62.956 63.100 -0.257 0.000 0.786 196 P CB 0.386 32.103 31.700 0.029 0.000 0.927 197 F N 0.517 120.568 119.950 0.168 0.000 2.370 197 F HA 0.243 4.771 4.527 0.001 0.000 0.319 197 F C 0.883 176.846 175.800 0.272 0.000 1.129 197 F CA -0.329 57.793 58.000 0.205 0.000 1.109 197 F CB 0.012 39.065 39.000 0.087 0.000 1.262 197 F HN 0.266 nan 8.300 nan 0.000 0.534 198 Y N 1.548 121.979 120.300 0.220 0.000 2.404 198 Y HA 0.497 5.047 4.550 0.001 0.000 0.344 198 Y C -0.767 175.145 175.900 0.020 0.000 0.995 198 Y CA -1.158 56.906 58.100 -0.060 0.000 1.201 198 Y CB 0.431 38.669 38.460 -0.369 0.000 1.151 198 Y HN 0.231 nan 8.280 nan 0.000 0.517 199 V N 9.997 129.708 119.914 -0.338 0.000 2.289 199 V HA 0.298 4.419 4.120 0.001 0.000 0.272 199 V C -2.070 173.715 176.094 -0.515 0.000 1.026 199 V CA -1.693 60.395 62.300 -0.353 0.000 0.807 199 V CB 0.704 32.458 31.823 -0.116 0.000 1.044 199 V HN 0.715 nan 8.190 nan 0.000 0.443 200 P HA 0.087 nan 4.420 nan 0.000 0.272 200 P C 0.738 177.950 177.300 -0.147 0.000 1.240 200 P CA -0.025 62.797 63.100 -0.463 0.000 0.791 200 P CB 1.270 32.726 31.700 -0.406 0.000 0.978 201 H N 2.086 121.123 119.070 -0.055 0.000 2.319 201 H HA -0.200 4.356 4.556 0.001 0.000 0.297 201 H C 1.976 177.271 175.328 -0.055 0.000 1.097 201 H CA 2.938 58.981 56.048 -0.009 0.000 1.285 201 H CB -0.635 29.183 29.762 0.093 0.000 1.368 201 H HN 0.472 nan 8.280 nan 0.000 0.495 202 A N 0.281 123.094 122.820 -0.012 0.000 1.917 202 A HA -0.280 4.041 4.320 0.001 0.000 0.219 202 A C 2.345 179.845 177.584 -0.141 0.000 1.182 202 A CA 2.139 54.141 52.037 -0.059 0.000 0.633 202 A CB -0.711 18.288 19.000 -0.001 0.000 0.819 202 A HN 0.630 nan 8.150 nan 0.000 0.448 203 E N -0.183 119.922 120.200 -0.158 0.000 2.150 203 E HA -0.127 4.223 4.350 0.001 0.000 0.193 203 E C 1.735 178.228 176.600 -0.179 0.000 0.985 203 E CA 1.075 57.377 56.400 -0.164 0.000 0.814 203 E CB -0.191 29.403 29.700 -0.177 0.000 0.752 203 E HN 0.500 nan 8.360 nan 0.000 0.466 204 I N 1.232 121.668 120.570 -0.223 0.000 2.226 204 I HA -0.205 3.966 4.170 0.001 0.000 0.245 204 I C 2.052 178.082 176.117 -0.145 0.000 1.100 204 I CA 1.460 62.653 61.300 -0.178 0.000 1.374 204 I CB -1.153 36.562 38.000 -0.476 0.000 1.057 204 I HN 0.285 nan 8.210 nan 0.000 0.413 205 E N 0.311 120.345 120.200 -0.276 0.000 2.110 205 E HA -0.243 4.107 4.350 0.001 0.000 0.193 205 E C 2.296 178.832 176.600 -0.107 0.000 0.988 205 E CA 0.934 57.227 56.400 -0.178 0.000 0.804 205 E CB -0.189 29.399 29.700 -0.187 0.000 0.745 205 E HN 0.409 nan 8.360 nan 0.000 0.458 206 R N 1.135 121.558 120.500 -0.128 0.000 2.073 206 R HA -0.131 4.209 4.340 0.001 0.000 0.234 206 R C 2.309 178.511 176.300 -0.164 0.000 1.134 206 R CA 1.103 57.130 56.100 -0.121 0.000 0.952 206 R CB -0.165 30.064 30.300 -0.119 0.000 0.850 206 R HN 0.135 nan 8.270 nan 0.000 0.433 207 L N -0.712 120.351 121.223 -0.265 0.000 2.072 207 L HA -0.038 4.303 4.340 0.001 0.000 0.205 207 L C 1.516 178.034 176.870 -0.586 0.000 1.079 207 L CA 1.096 55.624 54.840 -0.519 0.000 0.752 207 L CB -0.121 41.422 42.059 -0.859 0.000 0.906 207 L HN 0.190 nan 8.230 nan 0.000 0.436 208 F N -1.437 118.521 119.950 0.012 0.000 2.746 208 F HA 0.289 4.816 4.527 0.001 0.000 0.313 208 F C 2.266 178.097 175.800 0.051 0.000 1.095 208 F CA 0.176 58.255 58.000 0.132 0.000 1.224 208 F CB -0.786 38.190 39.000 -0.040 0.000 1.060 208 F HN -0.124 nan 8.300 nan 0.000 0.584 209 G N 0.767 109.632 108.800 0.108 0.000 2.503 209 G HA2 -0.326 3.634 3.960 0.001 0.000 0.221 209 G HA3 -0.326 3.634 3.960 0.001 0.000 0.221 209 G C 1.778 176.693 174.900 0.025 0.000 1.131 209 G CA 1.175 46.301 45.100 0.045 0.000 0.756 209 G HN 0.290 nan 8.290 nan 0.000 0.572 210 K N -0.245 120.147 120.400 -0.013 0.000 2.155 210 K HA 0.083 4.404 4.320 0.001 0.000 0.203 210 K C 1.994 178.557 176.600 -0.062 0.000 1.052 210 K CA 0.575 56.833 56.287 -0.050 0.000 0.948 210 K CB -0.039 32.408 32.500 -0.088 0.000 0.728 210 K HN 0.278 nan 8.250 nan 0.000 0.448 211 I N 0.391 120.914 120.570 -0.078 0.000 3.708 211 I HA 0.018 4.188 4.170 0.001 0.000 0.302 211 I C 0.574 176.765 176.117 0.124 0.000 1.255 211 I CA 0.194 61.451 61.300 -0.072 0.000 1.362 211 I CB 0.009 37.769 38.000 -0.400 0.000 1.100 211 I HN 0.059 nan 8.210 nan 0.000 0.434 212 C N 1.392 120.797 119.300 0.175 0.000 2.561 212 C HA 0.368 4.828 4.460 0.001 0.000 0.319 212 C C 0.667 175.714 174.990 0.094 0.000 1.198 212 C CA -1.105 58.027 59.018 0.190 0.000 1.665 212 C CB 1.730 29.632 27.740 0.271 0.000 2.258 212 C HN 0.370 nan 8.230 nan 0.000 0.493 213 N N 1.612 120.345 118.700 0.055 0.000 2.488 213 N HA 0.423 5.163 4.740 0.001 0.000 0.274 213 N C -1.303 174.242 175.510 0.058 0.000 1.111 213 N CA 0.015 53.089 53.050 0.041 0.000 0.974 213 N CB 0.492 38.986 38.487 0.011 0.000 1.089 213 N HN 0.637 nan 8.380 nan 0.000 0.465 214 I N 3.210 123.828 120.570 0.081 0.000 2.404 214 I HA 0.364 4.534 4.170 0.001 0.000 0.293 214 I C 0.087 176.306 176.117 0.171 0.000 0.992 214 I CA -0.676 60.695 61.300 0.118 0.000 1.149 214 I CB 1.553 39.617 38.000 0.108 0.000 1.315 214 I HN 0.353 nan 8.210 nan 0.000 0.446 215 R N 4.482 125.101 120.500 0.197 0.000 2.513 215 R HA 0.413 4.754 4.340 0.001 0.000 0.301 215 R C -1.354 175.039 176.300 0.156 0.000 0.968 215 R CA -0.571 55.623 56.100 0.157 0.000 0.872 215 R CB 2.093 32.453 30.300 0.100 0.000 1.177 215 R HN 0.610 nan 8.270 nan 0.000 0.444 216 C N 6.244 125.569 119.300 0.042 0.000 2.200 216 C HA 0.298 4.759 4.460 0.001 0.000 0.328 216 C C 1.632 176.537 174.990 -0.142 0.000 1.148 216 C CA -0.513 58.352 59.018 -0.254 0.000 1.624 216 C CB -1.168 26.376 27.740 -0.327 0.000 2.167 216 C HN 0.947 nan 8.230 nan 0.000 0.484 217 L N 2.805 123.958 121.223 -0.118 0.000 2.109 217 L HA 0.167 4.507 4.340 0.001 0.000 0.207 217 L C 0.995 177.851 176.870 -0.022 0.000 1.086 217 L CA 1.140 55.942 54.840 -0.063 0.000 0.760 217 L CB -0.178 41.819 42.059 -0.103 0.000 0.910 217 L HN 0.691 nan 8.230 nan 0.000 0.437 218 E N -0.713 119.474 120.200 -0.022 0.000 2.375 218 E HA 0.329 4.679 4.350 0.001 0.000 0.280 218 E C -1.210 175.419 176.600 0.049 0.000 0.972 218 E CA -0.689 55.748 56.400 0.063 0.000 0.782 218 E CB 1.708 31.517 29.700 0.182 0.000 1.229 218 E HN -0.105 nan 8.360 nan 0.000 0.439 219 K N 3.238 123.689 120.400 0.086 0.000 2.578 219 K HA 0.592 4.912 4.320 0.001 0.000 0.250 219 K C -1.571 175.159 176.600 0.217 0.000 0.955 219 K CA -0.736 55.630 56.287 0.131 0.000 0.825 219 K CB 1.390 33.925 32.500 0.058 0.000 1.151 219 K HN 0.364 nan 8.250 nan 0.000 0.432 220 V N -0.171 119.918 119.914 0.292 0.000 3.007 220 V HA 0.463 4.584 4.120 0.001 0.000 0.311 220 V C -0.748 175.494 176.094 0.246 0.000 1.120 220 V CA -1.083 61.382 62.300 0.275 0.000 0.980 220 V CB 1.710 33.633 31.823 0.167 0.000 1.033 220 V HN 0.848 nan 8.190 nan 0.000 0.429 221 D N 2.455 122.898 120.400 0.072 0.000 2.458 221 D HA 0.554 5.194 4.640 0.001 0.000 0.243 221 D C 0.598 176.791 176.300 -0.177 0.000 1.146 221 D CA 0.829 54.607 54.000 -0.370 0.000 0.877 221 D CB 1.664 42.298 40.800 -0.277 0.000 1.176 221 D HN 1.101 nan 8.370 nan 0.000 0.461 222 A N 4.046 126.734 122.820 -0.221 0.000 2.603 222 A HA 0.163 4.483 4.320 0.001 0.000 0.277 222 A C 0.055 177.555 177.584 -0.140 0.000 1.158 222 A CA -0.604 51.369 52.037 -0.106 0.000 0.962 222 A CB -0.403 18.569 19.000 -0.047 0.000 1.189 222 A HN 0.537 nan 8.150 nan 0.000 0.552 223 F N 2.064 121.835 119.950 -0.299 0.000 2.506 223 F HA 0.393 4.920 4.527 0.001 0.000 0.371 223 F C 0.447 176.220 175.800 -0.045 0.000 1.078 223 F CA 0.520 58.374 58.000 -0.242 0.000 1.195 223 F CB 0.455 39.297 39.000 -0.264 0.000 1.099 223 F HN 0.315 nan 8.300 nan 0.000 0.548 224 E N 3.096 123.136 120.200 -0.267 0.000 2.355 224 E HA 0.118 4.468 4.350 0.001 0.000 0.261 224 E C 0.395 176.664 176.600 -0.551 0.000 0.943 224 E CA -0.726 55.502 56.400 -0.287 0.000 0.806 224 E CB 1.424 30.949 29.700 -0.292 0.000 1.286 224 E HN 0.584 nan 8.360 nan 0.000 0.424 225 E N 1.697 121.701 120.200 -0.327 0.000 2.070 225 E HA -0.258 4.093 4.350 0.001 0.000 0.197 225 E C 1.916 178.262 176.600 -0.422 0.000 1.004 225 E CA 2.180 58.415 56.400 -0.274 0.000 0.805 225 E CB -0.103 29.499 29.700 -0.164 0.000 0.744 225 E HN 0.556 nan 8.360 nan 0.000 0.451 226 R N -0.730 119.451 120.500 -0.532 0.000 2.170 226 R HA -0.201 4.140 4.340 0.001 0.000 0.242 226 R C 1.700 177.507 176.300 -0.822 0.000 1.145 226 R CA 1.976 57.719 56.100 -0.595 0.000 0.984 226 R CB -1.044 28.886 30.300 -0.616 0.000 0.869 226 R HN 0.407 nan 8.270 nan 0.000 0.455 227 H N 0.444 118.935 119.070 -0.965 0.000 2.545 227 H HA 0.080 4.637 4.556 0.001 0.000 0.282 227 H C 1.427 176.320 175.328 -0.725 0.000 1.020 227 H CA 1.062 56.320 56.048 -1.317 0.000 1.243 227 H CB 0.220 28.978 29.762 -1.674 0.000 1.377 227 H HN 0.323 nan 8.280 nan 0.000 0.581 228 K N 0.323 120.520 120.400 -0.338 0.000 2.283 228 K HA -0.095 4.225 4.320 0.001 0.000 0.202 228 K C 2.196 178.784 176.600 -0.020 0.000 1.048 228 K CA 1.218 57.490 56.287 -0.026 0.000 0.948 228 K CB 0.130 32.642 32.500 0.021 0.000 0.742 228 K HN 0.304 nan 8.250 nan 0.000 0.458 229 S N -0.267 115.379 115.700 -0.090 0.000 2.481 229 S HA -0.111 4.360 4.470 0.001 0.000 0.231 229 S C 1.251 175.959 174.600 0.179 0.000 0.996 229 S CA 0.186 58.402 58.200 0.027 0.000 0.942 229 S CB -0.260 62.944 63.200 0.005 0.000 0.768 229 S HN 0.339 nan 8.310 nan 0.000 0.520 230 W N 1.761 122.967 121.300 -0.157 0.000 2.770 230 W HA 0.443 5.103 4.660 0.001 0.000 0.256 230 W C 1.892 178.369 176.519 -0.070 0.000 1.291 230 W CA -0.203 56.972 57.345 -0.283 0.000 1.396 230 W CB -1.131 27.929 29.460 -0.668 0.000 1.114 230 W HN 0.522 nan 8.180 nan 0.000 0.637 231 G N 0.796 109.718 108.800 0.203 0.000 2.141 231 G HA2 -0.273 3.687 3.960 0.001 0.000 0.242 231 G HA3 -0.273 3.687 3.960 0.001 0.000 0.242 231 G C 0.164 175.174 174.900 0.183 0.000 0.982 231 G CA 0.143 45.346 45.100 0.173 0.000 0.662 231 G HN 0.338 nan 8.290 nan 0.000 0.527 232 I N -2.719 117.982 120.570 0.219 0.000 2.863 232 I HA 0.874 5.044 4.170 0.001 0.000 0.311 232 I C 0.461 176.726 176.117 0.246 0.000 1.026 232 I CA -0.659 60.779 61.300 0.230 0.000 1.077 232 I CB 1.885 40.044 38.000 0.266 0.000 1.262 232 I HN -0.025 nan 8.210 nan 0.000 0.461 233 D N 0.778 121.227 120.400 0.081 0.000 2.520 233 D HA 0.226 4.866 4.640 0.001 0.000 0.223 233 D C -0.219 175.758 176.300 -0.539 0.000 1.186 233 D CA -0.057 53.799 54.000 -0.239 0.000 0.821 233 D CB 0.384 41.089 40.800 -0.158 0.000 1.072 233 D HN 0.583 nan 8.370 nan 0.000 0.518 234 C N 0.715 119.912 119.300 -0.171 0.000 2.686 234 C HA 0.827 5.287 4.460 0.001 0.000 0.318 234 C C -2.158 172.919 174.990 0.145 0.000 1.160 234 C CA -0.810 58.154 59.018 -0.089 0.000 1.396 234 C CB 0.579 28.367 27.740 0.080 0.000 1.924 234 C HN 0.363 nan 8.230 nan 0.000 0.471 235 L N 5.615 126.853 121.223 0.025 0.000 2.614 235 L HA 0.768 5.108 4.340 0.001 0.000 0.264 235 L C -1.770 174.951 176.870 -0.247 0.000 0.940 235 L CA 0.046 54.909 54.840 0.039 0.000 0.903 235 L CB 1.328 43.315 42.059 -0.120 0.000 1.306 235 L HN 0.679 nan 8.230 nan 0.000 0.410 236 F N 2.382 122.426 119.950 0.157 0.000 2.563 236 F HA 0.623 5.151 4.527 0.001 0.000 0.316 236 F C -0.035 175.869 175.800 0.173 0.000 1.076 236 F CA -0.470 57.614 58.000 0.140 0.000 0.921 236 F CB 2.207 41.284 39.000 0.129 0.000 1.209 236 F HN 0.486 nan 8.300 nan 0.000 0.462 237 E N 2.637 123.026 120.200 0.315 0.000 2.199 237 E HA 0.459 4.810 4.350 0.001 0.000 0.269 237 E C -1.520 175.237 176.600 0.263 0.000 0.899 237 E CA -0.781 55.787 56.400 0.281 0.000 0.772 237 E CB 1.274 31.122 29.700 0.247 0.000 1.155 237 E HN 0.537 nan 8.360 nan 0.000 0.408 238 K N 3.512 124.050 120.400 0.230 0.000 2.345 238 K HA 0.379 4.699 4.320 0.001 0.000 0.255 238 K C -1.281 175.375 176.600 0.094 0.000 0.934 238 K CA -1.008 55.346 56.287 0.111 0.000 0.801 238 K CB 1.771 34.307 32.500 0.060 0.000 1.137 238 K HN 0.331 nan 8.250 nan 0.000 0.424 239 L N 3.695 124.930 121.223 0.020 0.000 2.287 239 L HA 0.425 4.766 4.340 0.001 0.000 0.287 239 L C -1.639 175.191 176.870 -0.067 0.000 1.022 239 L CA -0.226 54.659 54.840 0.074 0.000 0.814 239 L CB 0.389 42.570 42.059 0.204 0.000 1.217 239 L HN 0.472 nan 8.230 nan 0.000 0.420 240 Y N 4.750 125.066 120.300 0.026 0.000 2.446 240 Y HA 0.642 5.193 4.550 0.001 0.000 0.338 240 Y C -0.575 175.306 175.900 -0.032 0.000 1.055 240 Y CA -0.694 57.405 58.100 -0.002 0.000 1.101 240 Y CB 2.017 40.446 38.460 -0.052 0.000 1.221 240 Y HN 0.533 nan 8.280 nan 0.000 0.460 241 L N 4.589 125.904 121.223 0.154 0.000 2.342 241 L HA 0.564 4.904 4.340 0.001 0.000 0.276 241 L C -1.815 175.093 176.870 0.063 0.000 0.997 241 L CA -0.654 54.218 54.840 0.052 0.000 0.838 241 L CB 0.623 42.715 42.059 0.055 0.000 1.224 241 L HN 0.504 nan 8.230 nan 0.000 0.416 242 L N 4.944 126.190 121.223 0.038 0.000 2.307 242 L HA 0.779 5.120 4.340 0.001 0.000 0.284 242 L C 0.105 177.039 176.870 0.106 0.000 1.023 242 L CA -0.478 54.389 54.840 0.045 0.000 0.810 242 L CB 1.815 43.818 42.059 -0.093 0.000 1.231 242 L HN 0.739 nan 8.230 nan 0.000 0.423 243 T N -2.137 112.402 114.554 -0.024 0.000 2.901 243 T HA 0.355 4.706 4.350 0.001 0.000 0.293 243 T C -0.501 173.908 174.700 -0.485 0.000 1.084 243 T CA -1.047 60.841 62.100 -0.353 0.000 1.008 243 T CB 1.909 70.639 68.868 -0.230 0.000 1.170 243 T HN 0.570 nan 8.240 nan 0.000 0.509 244 E N 1.333 120.971 120.200 -0.936 0.000 2.481 244 E HA 0.054 4.404 4.350 0.001 0.000 0.263 244 E C 0.009 176.514 176.600 -0.158 0.000 0.992 244 E CA -0.381 55.737 56.400 -0.469 0.000 0.938 244 E CB 0.657 30.132 29.700 -0.376 0.000 0.933 244 E HN 0.613 nan 8.360 nan 0.000 0.453 245 K N 0.000 120.381 120.400 -0.032 0.000 2.780 245 K HA 0.000 4.320 4.320 0.001 0.000 0.191 245 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 245 K CB 0.000 32.505 32.500 0.009 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543