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 2j5v_1_A DATA FIRST_RESID 3 DATA SEQUENCE DSQTLVVKLG TSVLTGGSRR LNRAHIVELV RQCAQLHAAG HRIVIVTSGA DATA SEQUENCE IAAGREHLGY PELPATIASK QLLAAVGQSR LIQLWEQLFS IYGIHVGQML DATA SEQUENCE LTRADMEDRE RFLNARDTLR ALLDNNVVPV INENDAVATA EIKVGDNDNL DATA SEQUENCE SALAAILAGA DKLLLLTDQX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XMSTKLQAAD VACRAGIDTI IAAGSKPGVI GDVMEGISVG DATA SEQUENCE TLFHAQATPL ENRKRWIFGA PPAGEITVDE GATAAILERG SSLLPKGIKS DATA SEQUENCE VTGNFSRGEV IRICNLEGRD IAHGVSRYNS DALRRIAGHH SQEIDAILGY DATA SEQUENCE EYGPVAVHRD DMITR 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.333 176.300 0.055 0.000 2.045 3 D CA 0.000 54.022 54.000 0.036 0.000 0.868 3 D CB 0.000 40.806 40.800 0.010 0.000 0.688 4 S N 0.819 116.511 115.700 -0.013 0.000 2.562 4 S HA 0.354 4.829 4.470 0.008 0.000 0.281 4 S C -0.028 174.644 174.600 0.121 0.000 1.333 4 S CA 0.363 58.529 58.200 -0.056 0.000 1.052 4 S CB 1.124 64.258 63.200 -0.110 0.000 0.884 4 S HN 0.218 nan 8.310 nan 0.000 0.506 5 Q N 1.259 121.273 119.800 0.356 0.000 2.496 5 Q HA 0.485 4.830 4.340 0.008 0.000 0.286 5 Q C -1.213 174.874 176.000 0.145 0.000 1.103 5 Q CA -0.899 55.034 55.803 0.218 0.000 0.813 5 Q CB 2.317 31.139 28.738 0.140 0.000 1.444 5 Q HN 0.635 nan 8.270 nan 0.000 0.443 6 T N 1.716 116.309 114.554 0.065 0.000 2.833 6 T HA 0.479 4.833 4.350 0.008 0.000 0.297 6 T C -1.382 173.326 174.700 0.013 0.000 1.015 6 T CA -0.450 61.672 62.100 0.037 0.000 0.963 6 T CB 0.531 69.413 68.868 0.023 0.000 0.955 6 T HN 0.274 nan 8.240 nan 0.000 0.449 7 L N 5.026 126.252 121.223 0.005 0.000 2.341 7 L HA 0.754 5.098 4.340 0.008 0.000 0.278 7 L C -0.976 175.888 176.870 -0.009 0.000 1.005 7 L CA -0.611 54.223 54.840 -0.010 0.000 0.818 7 L CB 1.553 43.597 42.059 -0.025 0.000 1.259 7 L HN 0.395 nan 8.230 nan 0.000 0.418 8 V N 5.847 125.753 119.914 -0.015 0.000 2.370 8 V HA 0.487 4.612 4.120 0.008 0.000 0.279 8 V C -0.372 175.711 176.094 -0.018 0.000 1.029 8 V CA -0.586 61.700 62.300 -0.024 0.000 0.870 8 V CB 1.617 33.423 31.823 -0.027 0.000 0.984 8 V HN 0.550 nan 8.190 nan 0.000 0.451 9 V N 5.353 125.255 119.914 -0.020 0.000 2.384 9 V HA 0.496 4.620 4.120 0.008 0.000 0.287 9 V C 0.081 176.169 176.094 -0.011 0.000 1.020 9 V CA -0.856 61.442 62.300 -0.003 0.000 0.850 9 V CB 1.708 33.545 31.823 0.023 0.000 0.987 9 V HN 0.749 nan 8.190 nan 0.000 0.436 10 K N 5.120 125.522 120.400 0.004 0.000 2.235 10 K HA 0.620 4.945 4.320 0.008 0.000 0.266 10 K C -1.749 174.878 176.600 0.044 0.000 0.980 10 K CA -0.621 55.672 56.287 0.009 0.000 0.849 10 K CB 1.517 34.017 32.500 -0.001 0.000 1.098 10 K HN 0.555 nan 8.250 nan 0.000 0.445 11 L N 3.639 124.906 121.223 0.074 0.000 2.388 11 L HA 0.392 4.737 4.340 0.008 0.000 0.267 11 L C 0.683 177.623 176.870 0.116 0.000 0.995 11 L CA -0.572 54.341 54.840 0.122 0.000 0.864 11 L CB 1.648 43.841 42.059 0.224 0.000 1.216 11 L HN 0.735 nan 8.230 nan 0.000 0.430 12 G N 0.708 109.558 108.800 0.083 0.000 2.616 12 G HA2 0.328 4.292 3.960 0.008 0.000 0.268 12 G HA3 0.328 4.292 3.960 0.008 0.000 0.268 12 G C 0.729 175.679 174.900 0.083 0.000 1.213 12 G CA -0.124 45.020 45.100 0.074 0.000 0.926 12 G HN 0.543 nan 8.290 nan 0.000 0.523 13 T N 0.335 114.932 114.554 0.072 0.000 2.720 13 T HA -0.210 4.145 4.350 0.008 0.000 0.268 13 T C 2.790 177.527 174.700 0.062 0.000 1.037 13 T CA 2.179 64.320 62.100 0.069 0.000 1.144 13 T CB -0.299 68.604 68.868 0.059 0.000 0.864 13 T HN 0.656 nan 8.240 nan 0.000 0.444 14 S N 0.726 116.459 115.700 0.055 0.000 2.489 14 S HA 0.017 4.492 4.470 0.008 0.000 0.228 14 S C 2.067 176.705 174.600 0.063 0.000 0.995 14 S CA 0.287 58.518 58.200 0.052 0.000 0.934 14 S CB -0.534 62.691 63.200 0.042 0.000 0.771 14 S HN 0.299 nan 8.310 nan 0.000 0.522 15 V N 1.921 121.877 119.914 0.070 0.000 2.346 15 V HA 0.019 4.143 4.120 0.008 0.000 0.244 15 V C 2.435 178.587 176.094 0.098 0.000 1.037 15 V CA 1.456 63.805 62.300 0.081 0.000 1.029 15 V CB -0.674 31.197 31.823 0.080 0.000 0.663 15 V HN 0.469 nan 8.190 nan 0.000 0.454 16 L N 0.615 121.891 121.223 0.089 0.000 2.201 16 L HA -0.098 4.246 4.340 0.008 0.000 0.212 16 L C 2.454 179.339 176.870 0.025 0.000 1.105 16 L CA 1.844 56.720 54.840 0.060 0.000 0.775 16 L CB -0.788 41.312 42.059 0.068 0.000 0.913 16 L HN 0.569 nan 8.230 nan 0.000 0.440 17 T N -4.322 110.255 114.554 0.038 0.000 3.060 17 T HA 0.190 4.544 4.350 0.008 0.000 0.249 17 T C 1.477 176.189 174.700 0.019 0.000 1.079 17 T CA 0.374 62.480 62.100 0.011 0.000 1.013 17 T CB 0.384 69.266 68.868 0.024 0.000 0.975 17 T HN 0.381 nan 8.240 nan 0.000 0.518 18 G N 1.272 110.136 108.800 0.106 0.000 2.258 18 G HA2 0.082 4.046 3.960 0.008 0.000 0.274 18 G HA3 0.082 4.046 3.960 0.008 0.000 0.274 18 G C 1.069 176.026 174.900 0.094 0.000 1.021 18 G CA 0.401 45.613 45.100 0.187 0.000 0.798 18 G HN 1.810 nan 8.290 nan 0.000 0.507 19 G N -2.080 106.756 108.800 0.060 0.000 2.136 19 G HA2 0.109 4.073 3.960 0.008 0.000 0.242 19 G HA3 0.109 4.073 3.960 0.008 0.000 0.242 19 G C 0.772 175.686 174.900 0.023 0.000 0.989 19 G CA 1.478 46.602 45.100 0.039 0.000 0.682 19 G HN 2.440 nan 8.290 nan 0.000 0.522 20 S N -1.001 114.708 115.700 0.016 0.000 2.753 20 S HA 0.742 5.217 4.470 0.008 0.000 0.302 20 S C 1.275 175.882 174.600 0.011 0.000 1.104 20 S CA 0.141 58.342 58.200 0.002 0.000 0.968 20 S CB 1.235 64.428 63.200 -0.012 0.000 1.278 20 S HN 0.914 nan 8.310 nan 0.000 0.549 21 R N -0.253 120.251 120.500 0.007 0.000 2.393 21 R HA 0.361 4.705 4.340 0.008 0.000 0.244 21 R C -0.215 176.151 176.300 0.109 0.000 0.920 21 R CA -0.404 55.722 56.100 0.044 0.000 1.076 21 R CB -0.074 30.222 30.300 -0.007 0.000 1.119 21 R HN 0.431 nan 8.270 nan 0.000 0.524 22 R N 1.041 121.581 120.500 0.066 0.000 2.562 22 R HA 0.397 4.741 4.340 0.008 0.000 0.298 22 R C -0.503 175.799 176.300 0.003 0.000 0.961 22 R CA -0.846 55.292 56.100 0.064 0.000 0.881 22 R CB 2.188 32.522 30.300 0.055 0.000 1.159 22 R HN -0.001 nan 8.270 nan 0.000 0.450 23 L N 2.440 123.657 121.223 -0.010 0.000 2.540 23 L HA -0.022 4.323 4.340 0.008 0.000 0.276 23 L C 0.514 177.326 176.870 -0.098 0.000 1.212 23 L CA 0.254 55.061 54.840 -0.055 0.000 0.893 23 L CB 0.008 42.022 42.059 -0.075 0.000 1.138 23 L HN 0.522 nan 8.230 nan 0.000 0.491 24 N N 3.847 122.465 118.700 -0.136 0.000 2.558 24 N HA 0.124 4.869 4.740 0.008 0.000 0.233 24 N C 0.932 176.326 175.510 -0.193 0.000 1.038 24 N CA -0.263 52.652 53.050 -0.225 0.000 0.934 24 N CB 0.808 39.028 38.487 -0.446 0.000 1.175 24 N HN 0.508 nan 8.380 nan 0.000 0.512 25 R N 2.169 122.571 120.500 -0.163 0.000 2.096 25 R HA -0.110 4.234 4.340 0.008 0.000 0.235 25 R C 1.667 177.904 176.300 -0.105 0.000 1.127 25 R CA 1.430 57.443 56.100 -0.146 0.000 0.968 25 R CB -0.274 29.953 30.300 -0.121 0.000 0.861 25 R HN 0.562 nan 8.270 nan 0.000 0.440 26 A N 1.227 123.993 122.820 -0.089 0.000 1.883 26 A HA -0.208 4.116 4.320 0.008 0.000 0.217 26 A C 1.795 179.437 177.584 0.097 0.000 1.186 26 A CA 1.589 53.623 52.037 -0.006 0.000 0.624 26 A CB -0.647 18.357 19.000 0.007 0.000 0.822 26 A HN 0.281 nan 8.150 nan 0.000 0.444 27 H N -0.233 118.803 119.070 -0.056 0.000 2.357 27 H HA 0.032 4.592 4.556 0.007 0.000 0.301 27 H C 2.021 177.307 175.328 -0.069 0.000 1.082 27 H CA 1.302 57.322 56.048 -0.048 0.000 1.342 27 H CB -0.492 29.249 29.762 -0.036 0.000 1.389 27 H HN 0.505 nan 8.280 nan 0.000 0.511 28 I N -0.556 120.021 120.570 0.011 0.000 2.202 28 I HA -0.205 3.970 4.170 0.008 0.000 0.242 28 I C 2.528 178.565 176.117 -0.133 0.000 1.091 28 I CA 0.874 62.103 61.300 -0.117 0.000 1.368 28 I CB -0.305 37.512 38.000 -0.306 0.000 1.058 28 I HN 0.074 nan 8.210 nan 0.000 0.410 29 V N 1.079 120.930 119.914 -0.106 0.000 2.490 29 V HA -0.288 3.836 4.120 0.008 0.000 0.250 29 V C 2.538 178.605 176.094 -0.044 0.000 1.061 29 V CA 2.363 64.620 62.300 -0.071 0.000 1.064 29 V CB -0.311 31.502 31.823 -0.016 0.000 0.670 29 V HN 0.478 nan 8.190 nan 0.000 0.461 30 E N 0.325 120.512 120.200 -0.021 0.000 2.085 30 E HA -0.209 4.146 4.350 0.008 0.000 0.194 30 E C 1.939 178.504 176.600 -0.058 0.000 0.994 30 E CA 2.082 58.468 56.400 -0.024 0.000 0.801 30 E CB -0.560 29.136 29.700 -0.006 0.000 0.743 30 E HN 0.653 nan 8.360 nan 0.000 0.453 31 L N -0.552 120.644 121.223 -0.044 0.000 2.093 31 L HA -0.113 4.231 4.340 0.008 0.000 0.208 31 L C 2.490 179.315 176.870 -0.076 0.000 1.085 31 L CA 0.762 55.588 54.840 -0.024 0.000 0.755 31 L CB -0.425 41.661 42.059 0.046 0.000 0.904 31 L HN 0.057 nan 8.230 nan 0.000 0.435 32 V N -0.077 119.733 119.914 -0.172 0.000 2.332 32 V HA -0.316 3.809 4.120 0.008 0.000 0.248 32 V C 2.701 178.469 176.094 -0.543 0.000 1.055 32 V CA 1.834 63.865 62.300 -0.448 0.000 1.038 32 V CB -0.702 30.746 31.823 -0.625 0.000 0.651 32 V HN 0.454 nan 8.190 nan 0.000 0.450 33 R N -0.334 119.865 120.500 -0.501 0.000 2.105 33 R HA -0.226 4.118 4.340 0.008 0.000 0.239 33 R C 2.389 178.485 176.300 -0.339 0.000 1.135 33 R CA 1.967 57.686 56.100 -0.635 0.000 0.967 33 R CB -0.168 29.984 30.300 -0.247 0.000 0.861 33 R HN 0.632 nan 8.270 nan 0.000 0.442 34 Q N -0.758 118.934 119.800 -0.180 0.000 2.079 34 Q HA -0.158 4.187 4.340 0.008 0.000 0.200 34 Q C 2.404 178.378 176.000 -0.043 0.000 0.974 34 Q CA 1.611 57.364 55.803 -0.083 0.000 0.840 34 Q CB -0.028 28.683 28.738 -0.044 0.000 0.898 34 Q HN 0.435 nan 8.270 nan 0.000 0.430 35 C N 0.376 119.663 119.300 -0.023 0.000 2.432 35 C HA -0.116 4.349 4.460 0.008 0.000 0.277 35 C C 2.905 177.975 174.990 0.133 0.000 1.249 35 C CA 0.776 59.856 59.018 0.102 0.000 1.725 35 C CB -1.200 26.696 27.740 0.260 0.000 2.028 35 C HN 0.634 nan 8.230 nan 0.000 0.477 36 A N -0.070 122.759 122.820 0.016 0.000 1.917 36 A HA -0.315 4.009 4.320 0.008 0.000 0.219 36 A C 2.124 179.748 177.584 0.067 0.000 1.182 36 A CA 2.199 54.244 52.037 0.013 0.000 0.633 36 A CB -0.824 17.972 19.000 -0.340 0.000 0.819 36 A HN 0.753 nan 8.150 nan 0.000 0.448 37 Q N -0.531 119.270 119.800 0.001 0.000 2.124 37 Q HA -0.105 4.239 4.340 0.008 0.000 0.202 37 Q C 1.924 177.989 176.000 0.109 0.000 0.977 37 Q CA 1.498 57.330 55.803 0.049 0.000 0.850 37 Q CB -0.227 28.519 28.738 0.014 0.000 0.901 37 Q HN 0.703 nan 8.270 nan 0.000 0.429 38 L N -0.397 120.904 121.223 0.130 0.000 2.072 38 L HA -0.179 4.165 4.340 0.008 0.000 0.205 38 L C 2.742 179.757 176.870 0.242 0.000 1.079 38 L CA 1.119 56.083 54.840 0.208 0.000 0.752 38 L CB -0.767 41.371 42.059 0.132 0.000 0.906 38 L HN 0.431 nan 8.230 nan 0.000 0.436 39 H N 0.827 119.965 119.070 0.113 0.000 2.290 39 H HA -0.187 4.374 4.556 0.008 0.000 0.298 39 H C 2.121 177.479 175.328 0.051 0.000 1.087 39 H CA 1.837 57.933 56.048 0.080 0.000 1.291 39 H CB 0.243 30.052 29.762 0.078 0.000 1.369 39 H HN 0.306 nan 8.280 nan 0.000 0.492 40 A N 0.811 123.771 122.820 0.233 0.000 2.032 40 A HA -0.085 4.239 4.320 0.008 0.000 0.221 40 A C 2.434 180.038 177.584 0.033 0.000 1.165 40 A CA 1.671 53.789 52.037 0.136 0.000 0.645 40 A CB -0.763 18.319 19.000 0.137 0.000 0.807 40 A HN 0.559 nan 8.150 nan 0.000 0.453 41 A N -2.395 120.439 122.820 0.024 0.000 2.275 41 A HA 0.450 4.774 4.320 0.008 0.000 0.212 41 A C 1.656 179.118 177.584 -0.204 0.000 1.201 41 A CA 1.109 53.121 52.037 -0.041 0.000 0.843 41 A CB -0.606 18.416 19.000 0.036 0.000 0.873 41 A HN 1.787 nan 8.150 nan 0.000 0.492 42 G N -1.500 107.168 108.800 -0.219 0.000 2.218 42 G HA2 -0.171 3.793 3.960 0.008 0.000 0.216 42 G HA3 -0.171 3.793 3.960 0.008 0.000 0.216 42 G C 0.146 174.859 174.900 -0.311 0.000 0.994 42 G CA 0.034 44.962 45.100 -0.286 0.000 0.637 42 G HN 0.593 nan 8.290 nan 0.000 0.505 43 H N 0.854 119.876 119.070 -0.080 0.000 2.690 43 H HA 0.412 4.972 4.556 0.007 0.000 0.365 43 H C 0.781 176.062 175.328 -0.078 0.000 1.142 43 H CA 0.256 56.272 56.048 -0.055 0.000 1.417 43 H CB 0.498 30.253 29.762 -0.012 0.000 1.446 43 H HN 0.310 nan 8.280 nan 0.000 0.599 44 R N 2.086 122.640 120.500 0.090 0.000 2.255 44 R HA 0.350 4.694 4.340 0.008 0.000 0.326 44 R C -0.270 176.065 176.300 0.058 0.000 0.986 44 R CA -0.574 55.548 56.100 0.036 0.000 0.847 44 R CB 1.021 31.327 30.300 0.010 0.000 1.111 44 R HN 0.345 nan 8.270 nan 0.000 0.452 45 I N 3.807 124.419 120.570 0.070 0.000 2.404 45 I HA 0.352 4.526 4.170 0.008 0.000 0.293 45 I C -0.155 175.946 176.117 -0.027 0.000 0.992 45 I CA -0.875 60.451 61.300 0.044 0.000 1.149 45 I CB 1.809 39.866 38.000 0.096 0.000 1.315 45 I HN 0.301 nan 8.210 nan 0.000 0.446 46 V N 6.500 126.386 119.914 -0.046 0.000 2.540 46 V HA 0.471 4.595 4.120 0.008 0.000 0.302 46 V C -0.027 175.996 176.094 -0.117 0.000 1.035 46 V CA -0.661 61.583 62.300 -0.093 0.000 0.873 46 V CB 2.648 34.428 31.823 -0.073 0.000 0.992 46 V HN 0.364 nan 8.190 nan 0.000 0.428 47 I N 5.006 125.456 120.570 -0.201 0.000 2.336 47 I HA 0.413 4.588 4.170 0.008 0.000 0.292 47 I C -0.145 175.818 176.117 -0.256 0.000 0.991 47 I CA -0.483 60.649 61.300 -0.280 0.000 1.227 47 I CB 1.749 39.407 38.000 -0.569 0.000 1.366 47 I HN 0.249 nan 8.210 nan 0.000 0.466 48 V N 5.589 125.398 119.914 -0.175 0.000 2.334 48 V HA 0.329 4.453 4.120 0.008 0.000 0.281 48 V C 0.289 176.330 176.094 -0.088 0.000 1.016 48 V CA -0.398 61.829 62.300 -0.122 0.000 0.832 48 V CB 1.621 33.406 31.823 -0.064 0.000 0.999 48 V HN 0.833 nan 8.190 nan 0.000 0.439 49 T N 3.818 118.322 114.554 -0.084 0.000 2.823 49 T HA 0.563 4.918 4.350 0.008 0.000 0.279 49 T C 0.306 175.069 174.700 0.104 0.000 0.998 49 T CA -0.118 62.019 62.100 0.062 0.000 0.994 49 T CB 1.498 70.448 68.868 0.137 0.000 0.960 49 T HN 0.658 nan 8.240 nan 0.000 0.448 50 S N 1.984 117.767 115.700 0.138 0.000 2.495 50 S HA 0.706 5.181 4.470 0.008 0.000 0.273 50 S C 1.426 176.109 174.600 0.138 0.000 1.156 50 S CA 0.141 58.407 58.200 0.111 0.000 1.032 50 S CB 0.338 63.590 63.200 0.087 0.000 1.160 50 S HN 1.490 nan 8.310 nan 0.000 0.489 51 G N -0.115 108.746 108.800 0.101 0.000 2.176 51 G HA2 -0.208 3.756 3.960 0.008 0.000 0.253 51 G HA3 -0.208 3.756 3.960 0.008 0.000 0.253 51 G C 0.870 175.816 174.900 0.077 0.000 0.979 51 G CA 0.655 45.809 45.100 0.091 0.000 0.641 51 G HN 0.882 nan 8.290 nan 0.000 0.530 52 A N 0.233 123.100 122.820 0.077 0.000 1.865 52 A HA 0.158 4.482 4.320 0.008 0.000 0.217 52 A C 2.356 179.968 177.584 0.046 0.000 1.191 52 A CA 1.976 54.050 52.037 0.061 0.000 0.623 52 A CB -0.393 18.642 19.000 0.057 0.000 0.826 52 A HN 0.839 nan 8.150 nan 0.000 0.444 53 I N -0.291 120.307 120.570 0.048 0.000 2.179 53 I HA -0.295 3.879 4.170 0.008 0.000 0.242 53 I C 2.977 179.124 176.117 0.049 0.000 1.088 53 I CA 1.137 62.464 61.300 0.045 0.000 1.357 53 I CB -0.316 37.712 38.000 0.046 0.000 1.051 53 I HN 0.368 nan 8.210 nan 0.000 0.409 54 A N 0.610 123.464 122.820 0.058 0.000 1.902 54 A HA -0.161 4.164 4.320 0.008 0.000 0.217 54 A C 2.538 180.149 177.584 0.045 0.000 1.181 54 A CA 1.817 53.896 52.037 0.070 0.000 0.623 54 A CB -0.872 18.172 19.000 0.072 0.000 0.818 54 A HN 0.434 nan 8.150 nan 0.000 0.443 55 A N -0.444 122.393 122.820 0.028 0.000 1.902 55 A HA 0.099 4.424 4.320 0.008 0.000 0.217 55 A C 2.407 179.990 177.584 -0.001 0.000 1.181 55 A CA 1.990 54.028 52.037 0.002 0.000 0.623 55 A CB -1.382 17.615 19.000 -0.006 0.000 0.818 55 A HN 0.721 nan 8.150 nan 0.000 0.443 56 G N -0.303 108.503 108.800 0.010 0.000 2.421 56 G HA2 -0.226 3.739 3.960 0.008 0.000 0.216 56 G HA3 -0.226 3.739 3.960 0.008 0.000 0.216 56 G C 1.740 176.615 174.900 -0.041 0.000 1.171 56 G CA 0.858 45.966 45.100 0.014 0.000 0.775 56 G HN 0.604 nan 8.290 nan 0.000 0.543 57 R N 0.317 120.777 120.500 -0.067 0.000 2.081 57 R HA -0.032 4.313 4.340 0.008 0.000 0.235 57 R C 2.402 178.337 176.300 -0.608 0.000 1.131 57 R CA 1.302 57.294 56.100 -0.181 0.000 0.960 57 R CB -0.443 29.875 30.300 0.030 0.000 0.856 57 R HN 0.506 nan 8.270 nan 0.000 0.436 58 E N 0.385 120.280 120.200 -0.508 0.000 2.047 58 E HA -0.241 4.113 4.350 0.008 0.000 0.191 58 E C 1.924 178.317 176.600 -0.344 0.000 0.987 58 E CA 1.202 57.218 56.400 -0.640 0.000 0.799 58 E CB -0.030 29.578 29.700 -0.153 0.000 0.752 58 E HN 0.336 nan 8.360 nan 0.000 0.449 59 H N 0.370 119.292 119.070 -0.247 0.000 2.387 59 H HA -0.022 4.539 4.556 0.008 0.000 0.299 59 H C 1.820 177.055 175.328 -0.156 0.000 1.090 59 H CA 1.476 57.431 56.048 -0.156 0.000 1.332 59 H CB -0.076 29.629 29.762 -0.096 0.000 1.386 59 H HN 0.146 nan 8.280 nan 0.000 0.516 60 L N -1.004 120.090 121.223 -0.215 0.000 2.599 60 L HA 0.151 4.496 4.340 0.008 0.000 0.230 60 L C 1.371 178.109 176.870 -0.219 0.000 1.141 60 L CA 0.523 55.229 54.840 -0.223 0.000 0.877 60 L CB -0.009 41.972 42.059 -0.129 0.000 1.009 60 L HN 0.571 nan 8.230 nan 0.000 0.447 61 G N -0.850 107.762 108.800 -0.313 0.000 2.171 61 G HA2 -0.337 3.628 3.960 0.008 0.000 0.238 61 G HA3 -0.337 3.628 3.960 0.008 0.000 0.238 61 G C 0.043 174.895 174.900 -0.080 0.000 1.039 61 G CA -0.204 44.772 45.100 -0.208 0.000 0.759 61 G HN 0.382 nan 8.290 nan 0.000 0.501 62 Y N -2.581 117.715 120.300 -0.006 0.000 3.018 62 Y HA -0.189 4.365 4.550 0.007 0.000 0.181 62 Y C -0.686 175.212 175.900 -0.004 0.000 1.542 62 Y CA 0.057 58.156 58.100 -0.001 0.000 0.975 62 Y CB -2.042 36.418 38.460 -0.001 0.000 1.379 62 Y HN 0.525 nan 8.280 nan 0.000 0.423 63 P HA 0.121 nan 4.420 nan 0.000 0.272 63 P C -0.101 177.231 177.300 0.053 0.000 1.223 63 P CA -0.204 62.920 63.100 0.039 0.000 0.784 63 P CB 1.046 32.748 31.700 0.003 0.000 0.923 64 E N 1.082 121.306 120.200 0.039 0.000 2.104 64 E HA 0.279 4.633 4.350 0.008 0.000 0.278 64 E C -0.702 175.913 176.600 0.026 0.000 1.127 64 E CA 0.110 56.531 56.400 0.034 0.000 0.897 64 E CB -0.442 29.274 29.700 0.026 0.000 1.043 64 E HN 0.318 nan 8.360 nan 0.000 0.410 65 L N 5.349 126.589 121.223 0.028 0.000 2.342 65 L HA 0.542 4.887 4.340 0.008 0.000 0.271 65 L C -1.901 174.982 176.870 0.021 0.000 1.008 65 L CA -2.421 52.433 54.840 0.023 0.000 0.818 65 L CB 1.562 43.635 42.059 0.024 0.000 1.296 65 L HN 0.444 nan 8.230 nan 0.000 0.427 66 P HA 0.037 nan 4.420 nan 0.000 0.264 66 P C -0.532 176.779 177.300 0.018 0.000 1.183 66 P CA -0.227 62.883 63.100 0.016 0.000 0.763 66 P CB 0.613 32.321 31.700 0.014 0.000 0.807 67 A N 2.515 125.346 122.820 0.017 0.000 3.048 67 A HA 0.399 4.723 4.320 0.008 0.000 0.264 67 A C 0.708 178.303 177.584 0.017 0.000 1.796 67 A CA 0.078 52.126 52.037 0.018 0.000 1.445 67 A CB -1.196 17.814 19.000 0.017 0.000 1.074 67 A HN 0.599 nan 8.150 nan 0.000 0.621 68 T N -2.554 112.010 114.554 0.018 0.000 2.888 68 T HA 0.535 4.890 4.350 0.008 0.000 0.288 68 T C 1.140 175.851 174.700 0.018 0.000 1.063 68 T CA -0.061 62.049 62.100 0.017 0.000 1.010 68 T CB 0.854 69.731 68.868 0.015 0.000 1.214 68 T HN 0.594 nan 8.240 nan 0.000 0.533 69 I N -0.809 119.771 120.570 0.018 0.000 2.617 69 I HA 0.264 4.439 4.170 0.008 0.000 0.256 69 I C 2.520 178.648 176.117 0.019 0.000 1.167 69 I CA 0.822 62.133 61.300 0.019 0.000 1.469 69 I CB -0.729 37.282 38.000 0.018 0.000 1.098 69 I HN 0.666 nan 8.210 nan 0.000 0.436 70 A N 1.287 124.117 122.820 0.017 0.000 1.940 70 A HA -0.160 4.165 4.320 0.008 0.000 0.219 70 A C 2.464 180.058 177.584 0.017 0.000 1.176 70 A CA 2.201 54.248 52.037 0.016 0.000 0.631 70 A CB -0.996 18.012 19.000 0.014 0.000 0.814 70 A HN 0.531 nan 8.150 nan 0.000 0.446 71 S N -0.215 115.495 115.700 0.018 0.000 2.359 71 S HA -0.194 4.280 4.470 0.008 0.000 0.224 71 S C 1.955 176.568 174.600 0.022 0.000 1.035 71 S CA 1.785 59.997 58.200 0.019 0.000 1.018 71 S CB -0.278 62.934 63.200 0.021 0.000 0.876 71 S HN 0.647 nan 8.310 nan 0.000 0.448 72 K N 0.809 121.223 120.400 0.024 0.000 2.147 72 K HA -0.096 4.229 4.320 0.008 0.000 0.205 72 K C 2.367 178.983 176.600 0.025 0.000 1.049 72 K CA 1.107 57.409 56.287 0.026 0.000 0.936 72 K CB -0.137 32.379 32.500 0.026 0.000 0.722 72 K HN 0.478 nan 8.250 nan 0.000 0.446 73 Q N 0.387 120.200 119.800 0.023 0.000 2.137 73 Q HA -0.096 4.249 4.340 0.008 0.000 0.198 73 Q C 2.272 178.284 176.000 0.021 0.000 0.960 73 Q CA 0.844 56.660 55.803 0.022 0.000 0.847 73 Q CB -0.138 28.612 28.738 0.020 0.000 0.915 73 Q HN 0.268 nan 8.270 nan 0.000 0.448 74 L N -0.631 120.604 121.223 0.020 0.000 2.056 74 L HA -0.112 4.232 4.340 0.008 0.000 0.207 74 L C 1.938 178.821 176.870 0.021 0.000 1.078 74 L CA 1.644 56.496 54.840 0.019 0.000 0.749 74 L CB -0.758 41.310 42.059 0.016 0.000 0.901 74 L HN 0.066 nan 8.230 nan 0.000 0.433 75 L N 0.308 121.544 121.223 0.022 0.000 2.042 75 L HA -0.167 4.177 4.340 0.008 0.000 0.210 75 L C 2.885 179.772 176.870 0.028 0.000 1.076 75 L CA 1.345 56.200 54.840 0.024 0.000 0.749 75 L CB -0.977 41.097 42.059 0.026 0.000 0.893 75 L HN 0.488 nan 8.230 nan 0.000 0.432 76 A N -0.263 122.574 122.820 0.029 0.000 1.930 76 A HA -0.105 4.219 4.320 0.008 0.000 0.217 76 A C 2.514 180.116 177.584 0.029 0.000 1.175 76 A CA 1.538 53.594 52.037 0.031 0.000 0.627 76 A CB -0.611 18.408 19.000 0.031 0.000 0.815 76 A HN 0.397 nan 8.150 nan 0.000 0.443 77 A N -0.462 122.374 122.820 0.027 0.000 1.873 77 A HA 0.015 4.339 4.320 0.008 0.000 0.215 77 A C 2.209 179.810 177.584 0.028 0.000 1.186 77 A CA 1.796 53.848 52.037 0.025 0.000 0.616 77 A CB -0.886 18.127 19.000 0.022 0.000 0.823 77 A HN 0.389 nan 8.150 nan 0.000 0.442 78 V N -0.159 119.776 119.914 0.034 0.000 2.358 78 V HA -0.126 3.999 4.120 0.008 0.000 0.246 78 V C 2.780 178.891 176.094 0.029 0.000 1.047 78 V CA 1.887 64.216 62.300 0.048 0.000 1.035 78 V CB -1.428 30.439 31.823 0.073 0.000 0.658 78 V HN 0.594 nan 8.190 nan 0.000 0.452 79 G N -0.830 107.986 108.800 0.026 0.000 2.394 79 G HA2 -0.294 3.671 3.960 0.008 0.000 0.215 79 G HA3 -0.294 3.671 3.960 0.008 0.000 0.215 79 G C 1.520 176.431 174.900 0.019 0.000 1.165 79 G CA 0.907 46.017 45.100 0.016 0.000 0.784 79 G HN 0.475 nan 8.290 nan 0.000 0.535 80 Q N 1.268 121.088 119.800 0.032 0.000 2.096 80 Q HA -0.114 4.231 4.340 0.008 0.000 0.204 80 Q C 2.649 178.672 176.000 0.038 0.000 0.982 80 Q CA 2.111 57.941 55.803 0.045 0.000 0.850 80 Q CB -0.688 28.074 28.738 0.040 0.000 0.901 80 Q HN 0.417 nan 8.270 nan 0.000 0.422 81 S N -0.414 115.295 115.700 0.015 0.000 2.353 81 S HA -0.182 4.293 4.470 0.008 0.000 0.222 81 S C 1.943 176.525 174.600 -0.029 0.000 1.035 81 S CA 1.129 59.328 58.200 -0.001 0.000 1.025 81 S CB -0.218 62.977 63.200 -0.007 0.000 0.902 81 S HN 0.443 nan 8.310 nan 0.000 0.440 82 R N 0.545 120.996 120.500 -0.081 0.000 2.105 82 R HA 0.003 4.347 4.340 0.008 0.000 0.239 82 R C 2.410 178.682 176.300 -0.047 0.000 1.135 82 R CA 1.203 57.224 56.100 -0.131 0.000 0.967 82 R CB -1.056 29.121 30.300 -0.205 0.000 0.861 82 R HN 0.467 nan 8.270 nan 0.000 0.442 83 L N 0.446 121.680 121.223 0.018 0.000 2.005 83 L HA -0.182 4.162 4.340 0.008 0.000 0.207 83 L C 2.401 179.403 176.870 0.219 0.000 1.072 83 L CA 1.181 56.081 54.840 0.101 0.000 0.744 83 L CB -0.297 41.859 42.059 0.162 0.000 0.895 83 L HN 0.098 nan 8.230 nan 0.000 0.433 84 I N 0.018 120.703 120.570 0.192 0.000 2.286 84 I HA -0.339 3.836 4.170 0.008 0.000 0.248 84 I C 2.513 178.740 176.117 0.183 0.000 1.115 84 I CA 1.474 62.905 61.300 0.218 0.000 1.392 84 I CB -0.328 37.744 38.000 0.120 0.000 1.065 84 I HN 0.353 nan 8.210 nan 0.000 0.418 85 Q N -0.010 119.845 119.800 0.092 0.000 2.050 85 Q HA -0.246 4.099 4.340 0.008 0.000 0.202 85 Q C 2.409 178.437 176.000 0.046 0.000 0.980 85 Q CA 2.220 58.054 55.803 0.052 0.000 0.840 85 Q CB -0.326 28.407 28.738 -0.007 0.000 0.898 85 Q HN 0.622 nan 8.270 nan 0.000 0.424 86 L N -0.509 120.708 121.223 -0.009 0.000 2.079 86 L HA -0.177 4.168 4.340 0.008 0.000 0.210 86 L C 1.769 178.591 176.870 -0.081 0.000 1.081 86 L CA 1.568 56.344 54.840 -0.107 0.000 0.752 86 L CB -0.238 41.679 42.059 -0.236 0.000 0.896 86 L HN 0.367 nan 8.230 nan 0.000 0.433 87 W N 0.157 121.504 121.300 0.078 0.000 2.418 87 W HA -0.132 4.534 4.660 0.010 0.000 0.292 87 W C 2.666 179.324 176.519 0.231 0.000 1.213 87 W CA 1.167 58.610 57.345 0.163 0.000 1.283 87 W CB -0.036 29.536 29.460 0.187 0.000 1.119 87 W HN 0.214 nan 8.180 nan 0.000 0.542 88 E N 0.462 120.885 120.200 0.371 0.000 2.047 88 E HA -0.263 4.092 4.350 0.008 0.000 0.191 88 E C 1.931 178.659 176.600 0.213 0.000 0.987 88 E CA 1.410 57.975 56.400 0.276 0.000 0.799 88 E CB -0.169 29.640 29.700 0.181 0.000 0.752 88 E HN 0.393 nan 8.360 nan 0.000 0.449 89 Q N 0.136 120.013 119.800 0.129 0.000 2.096 89 Q HA -0.155 4.190 4.340 0.008 0.000 0.204 89 Q C 2.414 178.452 176.000 0.062 0.000 0.982 89 Q CA 1.495 57.338 55.803 0.067 0.000 0.850 89 Q CB -0.013 28.733 28.738 0.013 0.000 0.901 89 Q HN 0.332 nan 8.270 nan 0.000 0.422 90 L N -1.126 120.132 121.223 0.057 0.000 2.044 90 L HA -0.103 4.242 4.340 0.008 0.000 0.205 90 L C 2.079 179.013 176.870 0.107 0.000 1.075 90 L CA 0.857 55.706 54.840 0.016 0.000 0.747 90 L CB -0.381 41.612 42.059 -0.109 0.000 0.903 90 L HN 0.199 nan 8.230 nan 0.000 0.435 91 F N 0.606 120.673 119.950 0.196 0.000 2.250 91 F HA -0.252 4.280 4.527 0.009 0.000 0.301 91 F C 2.921 178.798 175.800 0.129 0.000 1.077 91 F CA 1.521 59.637 58.000 0.194 0.000 1.348 91 F CB -0.247 38.832 39.000 0.131 0.000 1.040 91 F HN 0.185 nan 8.300 nan 0.000 0.509 92 S N 0.107 115.946 115.700 0.232 0.000 2.453 92 S HA -0.143 4.332 4.470 0.008 0.000 0.231 92 S C 1.915 176.521 174.600 0.009 0.000 1.005 92 S CA 0.702 58.961 58.200 0.098 0.000 0.949 92 S CB -0.921 62.329 63.200 0.083 0.000 0.774 92 S HN 0.436 nan 8.310 nan 0.000 0.510 93 I N -0.008 120.531 120.570 -0.052 0.000 2.300 93 I HA -0.220 3.955 4.170 0.008 0.000 0.252 93 I C 1.305 177.132 176.117 -0.484 0.000 1.119 93 I CA 1.564 62.677 61.300 -0.312 0.000 1.384 93 I CB -0.333 37.379 38.000 -0.481 0.000 1.062 93 I HN 0.367 nan 8.210 nan 0.000 0.426 94 Y N 0.121 120.424 120.300 0.005 0.000 2.555 94 Y HA 0.346 4.900 4.550 0.008 0.000 0.259 94 Y C 1.536 177.433 175.900 -0.005 0.000 1.179 94 Y CA 0.139 58.246 58.100 0.012 0.000 1.230 94 Y CB 0.337 38.817 38.460 0.032 0.000 1.146 94 Y HN 0.182 nan 8.280 nan 0.000 0.526 95 G N 1.499 110.320 108.800 0.037 0.000 2.246 95 G HA2 -0.295 3.669 3.960 0.008 0.000 0.273 95 G HA3 -0.295 3.669 3.960 0.008 0.000 0.273 95 G C -0.262 174.547 174.900 -0.151 0.000 1.055 95 G CA 0.138 45.208 45.100 -0.050 0.000 0.851 95 G HN 0.385 nan 8.290 nan 0.000 0.500 96 I N 0.901 121.400 120.570 -0.118 0.000 2.465 96 I HA 0.372 4.546 4.170 0.008 0.000 0.291 96 I C 0.223 176.203 176.117 -0.229 0.000 1.014 96 I CA -1.167 59.991 61.300 -0.237 0.000 1.093 96 I CB 1.391 39.280 38.000 -0.185 0.000 1.267 96 I HN 0.053 nan 8.210 nan 0.000 0.431 97 H N 4.771 123.808 119.070 -0.055 0.000 2.505 97 H HA 0.537 5.097 4.556 0.007 0.000 0.351 97 H C -0.252 175.001 175.328 -0.125 0.000 1.151 97 H CA -0.441 55.582 56.048 -0.042 0.000 1.339 97 H CB 2.051 31.800 29.762 -0.022 0.000 1.483 97 H HN 0.385 nan 8.280 nan 0.000 0.558 98 V N -0.831 119.121 119.914 0.063 0.000 3.046 98 V HA 0.934 5.059 4.120 0.008 0.000 0.316 98 V C 0.247 176.330 176.094 -0.018 0.000 1.104 98 V CA -0.927 61.343 62.300 -0.050 0.000 1.006 98 V CB 1.934 33.746 31.823 -0.017 0.000 1.058 98 V HN 0.874 nan 8.190 nan 0.000 0.440 99 G N 1.228 109.994 108.800 -0.057 0.000 2.707 99 G HA2 0.520 4.485 3.960 0.008 0.000 0.299 99 G HA3 0.520 4.485 3.960 0.008 0.000 0.299 99 G C -1.161 173.708 174.900 -0.052 0.000 1.442 99 G CA -0.663 44.411 45.100 -0.043 0.000 1.009 99 G HN 0.993 nan 8.290 nan 0.000 0.515 100 Q N 2.096 121.879 119.800 -0.029 0.000 2.296 100 Q HA 0.527 4.872 4.340 0.008 0.000 0.262 100 Q C -0.453 175.526 176.000 -0.035 0.000 0.981 100 Q CA 0.065 55.852 55.803 -0.028 0.000 0.905 100 Q CB 0.641 29.378 28.738 -0.002 0.000 1.186 100 Q HN 0.486 nan 8.270 nan 0.000 0.399 101 M N 5.415 124.988 119.600 -0.046 0.000 2.197 101 M HA 0.415 4.899 4.480 0.008 0.000 0.301 101 M C -1.364 174.917 176.300 -0.032 0.000 0.987 101 M CA -0.511 54.764 55.300 -0.042 0.000 0.921 101 M CB 1.651 34.217 32.600 -0.057 0.000 1.569 101 M HN 0.498 nan 8.290 nan 0.000 0.431 102 L N 5.736 126.948 121.223 -0.019 0.000 2.333 102 L HA 0.786 5.131 4.340 0.008 0.000 0.280 102 L C -1.062 175.806 176.870 -0.004 0.000 1.004 102 L CA -0.989 53.846 54.840 -0.008 0.000 0.820 102 L CB 1.641 43.701 42.059 0.001 0.000 1.247 102 L HN 0.621 nan 8.230 nan 0.000 0.416 103 L N 1.013 122.237 121.223 0.002 0.000 2.600 103 L HA 0.954 5.298 4.340 0.008 0.000 0.257 103 L C -0.281 176.603 176.870 0.023 0.000 1.048 103 L CA -0.409 54.437 54.840 0.010 0.000 0.869 103 L CB 1.867 43.929 42.059 0.005 0.000 1.482 103 L HN 0.555 nan 8.230 nan 0.000 0.408 104 T N -3.497 111.077 114.554 0.034 0.000 2.716 104 T HA 0.540 4.894 4.350 0.008 0.000 0.286 104 T C 0.663 175.403 174.700 0.065 0.000 1.052 104 T CA -0.727 61.399 62.100 0.044 0.000 1.024 104 T CB 1.575 70.467 68.868 0.039 0.000 1.349 104 T HN 0.707 nan 8.240 nan 0.000 0.525 105 R N -0.176 120.367 120.500 0.073 0.000 2.193 105 R HA -0.001 4.344 4.340 0.008 0.000 0.229 105 R C 2.561 178.924 176.300 0.104 0.000 1.110 105 R CA 1.205 57.364 56.100 0.099 0.000 0.988 105 R CB -0.860 29.493 30.300 0.089 0.000 0.871 105 R HN 0.761 nan 8.270 nan 0.000 0.458 106 A N 1.603 124.469 122.820 0.078 0.000 1.940 106 A HA -0.179 4.145 4.320 0.008 0.000 0.219 106 A C 1.390 179.021 177.584 0.079 0.000 1.176 106 A CA 1.587 53.667 52.037 0.071 0.000 0.631 106 A CB -0.255 18.775 19.000 0.050 0.000 0.814 106 A HN 0.207 nan 8.150 nan 0.000 0.446 107 D N -1.113 119.332 120.400 0.076 0.000 2.378 107 D HA 0.033 4.678 4.640 0.008 0.000 0.227 107 D C 0.901 177.278 176.300 0.128 0.000 1.012 107 D CA 0.799 54.842 54.000 0.071 0.000 0.905 107 D CB 0.052 40.877 40.800 0.041 0.000 0.895 107 D HN 0.518 nan 8.370 nan 0.000 0.532 108 M N -0.346 119.367 119.600 0.189 0.000 2.414 108 M HA 0.034 4.518 4.480 0.008 0.000 0.393 108 M C 1.237 177.732 176.300 0.324 0.000 1.055 108 M CA -0.043 55.455 55.300 0.331 0.000 0.937 108 M CB 1.050 33.892 32.600 0.404 0.000 1.631 108 M HN -0.126 nan 8.290 nan 0.000 0.567 109 E N 0.043 120.372 120.200 0.214 0.000 2.478 109 E HA -0.038 4.317 4.350 0.008 0.000 0.198 109 E C -0.239 176.501 176.600 0.234 0.000 1.046 109 E CA 0.782 57.305 56.400 0.205 0.000 0.870 109 E CB 0.343 30.114 29.700 0.119 0.000 0.818 109 E HN 0.220 nan 8.360 nan 0.000 0.527 110 D N -0.513 119.958 120.400 0.118 0.000 2.645 110 D HA 0.195 4.839 4.640 0.008 0.000 0.228 110 D C 0.141 176.130 176.300 -0.519 0.000 1.148 110 D CA -0.750 53.154 54.000 -0.160 0.000 0.860 110 D CB 1.937 42.679 40.800 -0.096 0.000 1.548 110 D HN -0.126 nan 8.370 nan 0.000 0.460 111 R N 0.932 120.841 120.500 -0.986 0.000 2.073 111 R HA -0.132 4.212 4.340 0.008 0.000 0.234 111 R C 1.283 177.371 176.300 -0.353 0.000 1.134 111 R CA 1.944 57.448 56.100 -0.993 0.000 0.952 111 R CB 0.094 29.841 30.300 -0.922 0.000 0.850 111 R HN 0.361 nan 8.270 nan 0.000 0.433 112 E N -0.204 119.849 120.200 -0.244 0.000 2.051 112 E HA -0.149 4.205 4.350 0.008 0.000 0.192 112 E C 2.102 178.665 176.600 -0.061 0.000 0.991 112 E CA 1.608 57.934 56.400 -0.122 0.000 0.799 112 E CB -0.098 29.542 29.700 -0.101 0.000 0.748 112 E HN 0.299 nan 8.360 nan 0.000 0.449 113 R N -0.618 119.859 120.500 -0.038 0.000 2.092 113 R HA -0.056 4.288 4.340 0.008 0.000 0.231 113 R C 2.231 178.556 176.300 0.042 0.000 1.119 113 R CA 1.042 57.144 56.100 0.003 0.000 0.970 113 R CB -0.403 29.911 30.300 0.023 0.000 0.864 113 R HN 0.175 nan 8.270 nan 0.000 0.440 114 F N 1.637 121.546 119.950 -0.068 0.000 2.069 114 F HA -0.191 4.338 4.527 0.003 0.000 0.298 114 F C 1.900 177.681 175.800 -0.031 0.000 1.113 114 F CA 1.537 59.528 58.000 -0.015 0.000 1.214 114 F CB -0.181 38.830 39.000 0.018 0.000 0.978 114 F HN -0.112 nan 8.300 nan 0.000 0.474 115 L N 0.270 121.534 121.223 0.069 0.000 2.141 115 L HA -0.241 4.104 4.340 0.008 0.000 0.209 115 L C 2.493 179.307 176.870 -0.093 0.000 1.094 115 L CA 1.398 56.227 54.840 -0.019 0.000 0.763 115 L CB -0.973 41.095 42.059 0.016 0.000 0.908 115 L HN 0.346 nan 8.230 nan 0.000 0.437 116 N N 0.966 119.620 118.700 -0.076 0.000 2.084 116 N HA -0.213 4.532 4.740 0.008 0.000 0.190 116 N C 1.859 177.308 175.510 -0.103 0.000 1.030 116 N CA 1.812 54.817 53.050 -0.074 0.000 0.849 116 N CB 0.084 38.539 38.487 -0.053 0.000 1.012 116 N HN 0.295 nan 8.380 nan 0.000 0.423 117 A N 1.932 124.670 122.820 -0.138 0.000 1.908 117 A HA -0.171 4.154 4.320 0.008 0.000 0.218 117 A C 2.365 179.825 177.584 -0.208 0.000 1.181 117 A CA 1.485 53.423 52.037 -0.165 0.000 0.627 117 A CB -0.822 18.069 19.000 -0.182 0.000 0.818 117 A HN 0.486 nan 8.150 nan 0.000 0.445 118 R N -0.240 120.076 120.500 -0.306 0.000 2.094 118 R HA -0.226 4.119 4.340 0.008 0.000 0.239 118 R C 1.477 177.695 176.300 -0.138 0.000 1.137 118 R CA 2.243 58.187 56.100 -0.260 0.000 0.943 118 R CB -0.538 29.600 30.300 -0.270 0.000 0.850 118 R HN 0.469 nan 8.270 nan 0.000 0.433 119 D N -0.469 119.866 120.400 -0.107 0.000 2.144 119 D HA -0.110 4.534 4.640 0.008 0.000 0.199 119 D C 1.834 178.095 176.300 -0.065 0.000 0.984 119 D CA 1.755 55.713 54.000 -0.069 0.000 0.834 119 D CB -0.482 40.285 40.800 -0.055 0.000 0.955 119 D HN 0.320 nan 8.370 nan 0.000 0.465 120 T N 1.500 116.010 114.554 -0.074 0.000 2.708 120 T HA -0.133 4.221 4.350 0.008 0.000 0.266 120 T C 1.817 176.477 174.700 -0.065 0.000 1.037 120 T CA 0.643 62.704 62.100 -0.064 0.000 1.146 120 T CB -0.292 68.537 68.868 -0.066 0.000 0.865 120 T HN 0.051 nan 8.240 nan 0.000 0.435 121 L N 1.574 122.749 121.223 -0.080 0.000 2.046 121 L HA 0.058 4.402 4.340 0.008 0.000 0.208 121 L C 2.255 179.088 176.870 -0.061 0.000 1.077 121 L CA 1.690 56.485 54.840 -0.076 0.000 0.747 121 L CB -0.902 41.102 42.059 -0.093 0.000 0.896 121 L HN 0.078 nan 8.230 nan 0.000 0.432 122 R N -0.365 120.100 120.500 -0.058 0.000 2.092 122 R HA -0.021 4.323 4.340 0.008 0.000 0.231 122 R C 2.278 178.557 176.300 -0.034 0.000 1.119 122 R CA 1.167 57.242 56.100 -0.041 0.000 0.970 122 R CB -0.519 29.759 30.300 -0.036 0.000 0.864 122 R HN 0.540 nan 8.270 nan 0.000 0.440 123 A N 1.239 124.037 122.820 -0.037 0.000 1.902 123 A HA -0.142 4.183 4.320 0.008 0.000 0.217 123 A C 2.131 179.700 177.584 -0.026 0.000 1.181 123 A CA 1.145 53.165 52.037 -0.030 0.000 0.623 123 A CB -0.523 18.458 19.000 -0.031 0.000 0.818 123 A HN 0.174 nan 8.150 nan 0.000 0.443 124 L N -0.700 120.503 121.223 -0.032 0.000 2.012 124 L HA -0.232 4.113 4.340 0.008 0.000 0.210 124 L C 2.605 179.465 176.870 -0.016 0.000 1.073 124 L CA 1.451 56.274 54.840 -0.028 0.000 0.748 124 L CB -0.588 41.445 42.059 -0.043 0.000 0.891 124 L HN 0.387 nan 8.230 nan 0.000 0.431 125 L N -0.730 120.479 121.223 -0.023 0.000 2.056 125 L HA -0.203 4.141 4.340 0.008 0.000 0.207 125 L C 2.194 179.054 176.870 -0.016 0.000 1.078 125 L CA 0.934 55.764 54.840 -0.017 0.000 0.749 125 L CB -0.715 41.330 42.059 -0.023 0.000 0.901 125 L HN 0.272 nan 8.230 nan 0.000 0.433 126 D N 0.073 120.462 120.400 -0.018 0.000 2.221 126 D HA -0.157 4.488 4.640 0.008 0.000 0.204 126 D C 1.294 177.588 176.300 -0.010 0.000 0.982 126 D CA 1.083 55.072 54.000 -0.018 0.000 0.857 126 D CB -0.277 40.513 40.800 -0.017 0.000 0.934 126 D HN 0.399 nan 8.370 nan 0.000 0.475 127 N N 0.285 118.986 118.700 0.001 0.000 2.251 127 N HA 0.037 4.781 4.740 0.008 0.000 0.217 127 N C -0.456 175.085 175.510 0.052 0.000 1.124 127 N CA -0.060 53.001 53.050 0.019 0.000 0.843 127 N CB 0.329 38.825 38.487 0.014 0.000 1.024 127 N HN 0.178 nan 8.380 nan 0.000 0.501 128 N N -0.644 118.085 118.700 0.049 0.000 2.741 128 N HA -0.152 4.592 4.740 0.008 0.000 0.251 128 N C -0.839 174.807 175.510 0.226 0.000 1.112 128 N CA 0.198 53.328 53.050 0.132 0.000 0.750 128 N CB -1.098 37.473 38.487 0.141 0.000 1.119 128 N HN -0.025 nan 8.380 nan 0.000 0.561 129 V N 0.832 120.805 119.914 0.099 0.000 2.509 129 V HA 0.334 4.459 4.120 0.008 0.000 0.284 129 V C 0.837 176.906 176.094 -0.042 0.000 1.047 129 V CA -0.727 61.595 62.300 0.036 0.000 0.952 129 V CB 1.852 33.687 31.823 0.019 0.000 0.988 129 V HN -0.031 nan 8.190 nan 0.000 0.469 130 V N 7.251 127.056 119.914 -0.181 0.000 2.408 130 V HA 0.235 4.360 4.120 0.008 0.000 0.267 130 V C -2.198 173.752 176.094 -0.241 0.000 1.047 130 V CA -1.607 60.521 62.300 -0.287 0.000 0.937 130 V CB 1.120 32.530 31.823 -0.688 0.000 0.999 130 V HN 0.788 nan 8.190 nan 0.000 0.472 131 P HA 0.166 nan 4.420 nan 0.000 0.271 131 P C -0.673 176.499 177.300 -0.214 0.000 1.220 131 P CA 0.005 63.011 63.100 -0.157 0.000 0.768 131 P CB 0.718 32.347 31.700 -0.117 0.000 0.848 132 V N 6.171 125.959 119.914 -0.210 0.000 2.313 132 V HA 0.344 4.468 4.120 0.008 0.000 0.278 132 V C 0.313 176.294 176.094 -0.189 0.000 1.017 132 V CA -0.295 61.832 62.300 -0.289 0.000 0.823 132 V CB 0.673 32.310 31.823 -0.309 0.000 1.010 132 V HN 0.427 nan 8.190 nan 0.000 0.443 133 I N 4.941 125.403 120.570 -0.179 0.000 2.460 133 I HA 0.577 4.752 4.170 0.008 0.000 0.298 133 I C -0.100 175.970 176.117 -0.077 0.000 0.989 133 I CA -0.195 61.041 61.300 -0.106 0.000 1.173 133 I CB 1.957 39.903 38.000 -0.091 0.000 1.338 133 I HN 0.553 nan 8.210 nan 0.000 0.456 134 N N 3.175 121.851 118.700 -0.039 0.000 2.708 134 N HA 0.222 4.967 4.740 0.008 0.000 0.257 134 N C -1.226 174.285 175.510 0.001 0.000 1.373 134 N CA -0.732 52.312 53.050 -0.011 0.000 0.843 134 N CB 1.890 40.383 38.487 0.011 0.000 1.503 134 N HN 0.538 nan 8.380 nan 0.000 0.504 135 E N 0.123 120.330 120.200 0.012 0.000 2.392 135 E HA 0.086 4.441 4.350 0.008 0.000 0.264 135 E C -0.301 176.311 176.600 0.019 0.000 1.024 135 E CA -0.159 56.251 56.400 0.017 0.000 0.903 135 E CB 0.350 30.063 29.700 0.022 0.000 0.963 135 E HN 0.319 nan 8.360 nan 0.000 0.432 136 N N 4.092 122.803 118.700 0.019 0.000 2.819 136 N HA -0.035 4.710 4.740 0.008 0.000 0.284 136 N C -0.535 174.988 175.510 0.022 0.000 1.196 136 N CA 0.135 53.196 53.050 0.019 0.000 1.114 136 N CB 0.086 38.583 38.487 0.016 0.000 1.437 136 N HN 0.483 nan 8.380 nan 0.000 0.518 137 D N 0.860 121.275 120.400 0.024 0.000 2.224 137 D HA -0.096 4.549 4.640 0.008 0.000 0.205 137 D C 1.401 177.715 176.300 0.024 0.000 0.965 137 D CA 0.616 54.631 54.000 0.025 0.000 0.852 137 D CB 0.224 41.041 40.800 0.029 0.000 0.947 137 D HN 0.563 nan 8.370 nan 0.000 0.494 138 A N 0.617 123.451 122.820 0.023 0.000 2.015 138 A HA -0.007 4.317 4.320 0.008 0.000 0.219 138 A C 1.226 178.821 177.584 0.019 0.000 1.163 138 A CA 0.726 52.776 52.037 0.021 0.000 0.646 138 A CB 0.281 19.293 19.000 0.020 0.000 0.806 138 A HN 0.106 nan 8.150 nan 0.000 0.448 139 V N -0.460 119.465 119.914 0.018 0.000 2.443 139 V HA 0.683 4.807 4.120 0.008 0.000 0.272 139 V C -0.371 175.734 176.094 0.019 0.000 1.002 139 V CA 0.197 62.507 62.300 0.017 0.000 0.840 139 V CB 0.011 31.843 31.823 0.015 0.000 1.042 139 V HN 0.880 nan 8.190 nan 0.000 0.446 140 A N 2.457 125.289 122.820 0.020 0.000 2.594 140 A HA 0.711 5.036 4.320 0.008 0.000 0.301 140 A C -0.247 177.350 177.584 0.022 0.000 1.022 140 A CA -0.181 51.869 52.037 0.022 0.000 0.738 140 A CB 1.092 20.107 19.000 0.024 0.000 1.263 140 A HN 0.785 nan 8.150 nan 0.000 0.409 141 T N 0.194 114.762 114.554 0.023 0.000 2.913 141 T HA 0.608 4.963 4.350 0.008 0.000 0.287 141 T C 1.551 176.265 174.700 0.023 0.000 1.008 141 T CA 0.211 62.324 62.100 0.022 0.000 1.067 141 T CB 1.520 70.401 68.868 0.022 0.000 0.996 141 T HN 2.040 nan 8.240 nan 0.000 0.513 142 A N 1.198 124.031 122.820 0.022 0.000 1.927 142 A HA -0.188 4.136 4.320 0.008 0.000 0.220 142 A C 2.116 179.714 177.584 0.024 0.000 1.185 142 A CA 2.066 54.117 52.037 0.023 0.000 0.639 142 A CB -1.142 17.870 19.000 0.021 0.000 0.820 142 A HN 0.914 nan 8.150 nan 0.000 0.451 143 E N -0.483 119.731 120.200 0.023 0.000 2.267 143 E HA -0.144 4.211 4.350 0.008 0.000 0.197 143 E C 1.668 178.284 176.600 0.027 0.000 0.998 143 E CA 1.412 57.826 56.400 0.023 0.000 0.830 143 E CB -0.317 29.396 29.700 0.023 0.000 0.751 143 E HN 0.936 nan 8.360 nan 0.000 0.491 144 I N -3.323 117.265 120.570 0.030 0.000 4.082 144 I HA 0.235 4.409 4.170 0.008 0.000 0.337 144 I C -0.008 176.133 176.117 0.040 0.000 1.352 144 I CA -0.441 60.881 61.300 0.036 0.000 1.097 144 I CB 0.445 38.467 38.000 0.036 0.000 1.048 144 I HN -0.257 nan 8.210 nan 0.000 0.393 145 K N 1.136 121.557 120.400 0.035 0.000 2.237 145 K HA 0.289 4.613 4.320 0.008 0.000 0.270 145 K C 1.086 177.710 176.600 0.040 0.000 1.015 145 K CA -0.370 55.938 56.287 0.036 0.000 0.949 145 K CB 2.350 34.868 32.500 0.030 0.000 0.976 145 K HN -0.101 nan 8.250 nan 0.000 0.472 146 V N 1.422 121.361 119.914 0.041 0.000 2.287 146 V HA -0.205 3.920 4.120 0.008 0.000 0.248 146 V C 1.555 177.668 176.094 0.031 0.000 1.053 146 V CA 2.440 64.764 62.300 0.041 0.000 1.027 146 V CB -0.984 30.861 31.823 0.037 0.000 0.646 146 V HN 1.223 nan 8.190 nan 0.000 0.447 147 G N 0.937 109.753 108.800 0.026 0.000 2.195 147 G HA2 -0.212 3.752 3.960 0.008 0.000 0.224 147 G HA3 -0.212 3.752 3.960 0.008 0.000 0.224 147 G C -0.035 174.876 174.900 0.018 0.000 0.990 147 G CA 0.422 45.536 45.100 0.023 0.000 0.639 147 G HN 0.936 nan 8.290 nan 0.000 0.514 148 D N -1.996 118.413 120.400 0.015 0.000 2.745 148 D HA 0.456 5.101 4.640 0.008 0.000 0.221 148 D C 0.229 176.533 176.300 0.006 0.000 1.237 148 D CA -0.653 53.353 54.000 0.010 0.000 0.781 148 D CB 0.038 40.841 40.800 0.004 0.000 1.575 148 D HN -0.160 nan 8.370 nan 0.000 0.482 149 N N 0.827 119.532 118.700 0.009 0.000 2.512 149 N HA -0.040 4.705 4.740 0.008 0.000 0.183 149 N C 0.524 176.030 175.510 -0.006 0.000 1.073 149 N CA 0.508 53.561 53.050 0.006 0.000 0.911 149 N CB 0.016 38.513 38.487 0.016 0.000 0.964 149 N HN 0.427 nan 8.380 nan 0.000 0.447 150 D N 0.448 120.841 120.400 -0.012 0.000 2.077 150 D HA -0.089 4.556 4.640 0.008 0.000 0.193 150 D C 1.450 177.723 176.300 -0.045 0.000 0.989 150 D CA 0.880 54.862 54.000 -0.030 0.000 0.831 150 D CB -0.359 40.419 40.800 -0.038 0.000 0.979 150 D HN 0.223 nan 8.370 nan 0.000 0.449 151 N N 0.778 119.452 118.700 -0.043 0.000 2.149 151 N HA -0.144 4.600 4.740 0.008 0.000 0.188 151 N C 1.995 177.487 175.510 -0.031 0.000 1.019 151 N CA 0.375 53.395 53.050 -0.050 0.000 0.857 151 N CB -0.315 38.151 38.487 -0.035 0.000 0.997 151 N HN 0.125 nan 8.380 nan 0.000 0.426 152 L N 1.416 122.632 121.223 -0.012 0.000 2.131 152 L HA -0.133 4.212 4.340 0.008 0.000 0.210 152 L C 2.381 179.244 176.870 -0.011 0.000 1.092 152 L CA 1.582 56.421 54.840 -0.001 0.000 0.759 152 L CB -0.708 41.353 42.059 0.003 0.000 0.903 152 L HN 0.186 nan 8.230 nan 0.000 0.435 153 S N -1.115 114.570 115.700 -0.025 0.000 2.414 153 S HA 0.025 4.499 4.470 0.008 0.000 0.227 153 S C 2.134 176.713 174.600 -0.035 0.000 1.022 153 S CA 0.490 58.671 58.200 -0.030 0.000 0.958 153 S CB -0.748 62.433 63.200 -0.032 0.000 0.797 153 S HN 0.462 nan 8.310 nan 0.000 0.493 154 A N 2.573 125.360 122.820 -0.054 0.000 1.883 154 A HA 0.063 4.387 4.320 0.008 0.000 0.217 154 A C 2.315 179.876 177.584 -0.038 0.000 1.186 154 A CA 1.639 53.628 52.037 -0.079 0.000 0.624 154 A CB -1.024 17.887 19.000 -0.148 0.000 0.822 154 A HN 0.555 nan 8.150 nan 0.000 0.444 155 L N -0.868 120.353 121.223 -0.004 0.000 2.046 155 L HA -0.205 4.140 4.340 0.008 0.000 0.208 155 L C 3.078 179.990 176.870 0.069 0.000 1.077 155 L CA 1.095 55.984 54.840 0.081 0.000 0.747 155 L CB -0.637 41.488 42.059 0.110 0.000 0.896 155 L HN 0.444 nan 8.230 nan 0.000 0.432 156 A N 0.102 122.931 122.820 0.016 0.000 1.933 156 A HA -0.132 4.193 4.320 0.008 0.000 0.218 156 A C 2.552 180.130 177.584 -0.011 0.000 1.175 156 A CA 1.650 53.679 52.037 -0.014 0.000 0.628 156 A CB -0.627 18.354 19.000 -0.032 0.000 0.814 156 A HN 0.396 nan 8.150 nan 0.000 0.444 157 A N -0.070 122.749 122.820 -0.002 0.000 1.902 157 A HA -0.060 4.265 4.320 0.008 0.000 0.217 157 A C 2.119 179.724 177.584 0.034 0.000 1.181 157 A CA 1.477 53.516 52.037 0.003 0.000 0.623 157 A CB -0.558 18.438 19.000 -0.007 0.000 0.818 157 A HN 0.495 nan 8.150 nan 0.000 0.443 158 I N -0.448 120.164 120.570 0.071 0.000 2.142 158 I HA -0.257 3.918 4.170 0.008 0.000 0.240 158 I C 2.371 178.573 176.117 0.142 0.000 1.078 158 I CA 1.182 62.572 61.300 0.150 0.000 1.343 158 I CB -0.370 37.785 38.000 0.259 0.000 1.046 158 I HN 0.276 nan 8.210 nan 0.000 0.405 159 L N 0.531 121.792 121.223 0.064 0.000 2.129 159 L HA -0.241 4.104 4.340 0.008 0.000 0.212 159 L C 2.531 179.359 176.870 -0.071 0.000 1.087 159 L CA 1.430 56.200 54.840 -0.116 0.000 0.757 159 L CB -0.565 41.366 42.059 -0.212 0.000 0.896 159 L HN 0.286 nan 8.230 nan 0.000 0.434 160 A N -0.764 122.039 122.820 -0.029 0.000 2.178 160 A HA 0.267 4.591 4.320 0.008 0.000 0.211 160 A C 1.638 179.222 177.584 0.001 0.000 1.157 160 A CA 0.634 52.656 52.037 -0.025 0.000 0.780 160 A CB -0.342 18.642 19.000 -0.027 0.000 0.828 160 A HN 0.478 nan 8.150 nan 0.000 0.476 161 G N -0.709 108.107 108.800 0.027 0.000 2.295 161 G HA2 0.084 4.048 3.960 0.008 0.000 0.287 161 G HA3 0.084 4.048 3.960 0.008 0.000 0.287 161 G C 0.378 175.296 174.900 0.030 0.000 1.055 161 G CA 0.463 45.587 45.100 0.040 0.000 0.922 161 G HN 1.512 nan 8.290 nan 0.000 0.503 162 A N -0.523 122.312 122.820 0.026 0.000 2.445 162 A HA 0.548 4.873 4.320 0.008 0.000 0.242 162 A C 1.244 178.842 177.584 0.024 0.000 1.075 162 A CA 0.586 52.634 52.037 0.018 0.000 0.777 162 A CB 0.411 19.415 19.000 0.008 0.000 1.013 162 A HN 0.329 nan 8.150 nan 0.000 0.493 163 D N 0.568 120.981 120.400 0.021 0.000 2.240 163 D HA 0.055 4.700 4.640 0.008 0.000 0.206 163 D C 0.098 176.407 176.300 0.016 0.000 0.963 163 D CA 1.187 55.201 54.000 0.023 0.000 0.863 163 D CB 0.315 41.130 40.800 0.025 0.000 0.973 163 D HN 0.527 nan 8.370 nan 0.000 0.501 164 K N 0.369 120.772 120.400 0.005 0.000 2.469 164 K HA 0.458 4.782 4.320 0.008 0.000 0.254 164 K C -1.400 175.197 176.600 -0.005 0.000 0.939 164 K CA -0.888 55.399 56.287 -0.001 0.000 0.812 164 K CB 3.026 35.518 32.500 -0.013 0.000 1.301 164 K HN -0.149 nan 8.250 nan 0.000 0.433 165 L N 3.057 124.277 121.223 -0.004 0.000 2.333 165 L HA 0.491 4.835 4.340 0.008 0.000 0.280 165 L C -1.696 175.172 176.870 -0.002 0.000 1.004 165 L CA -0.785 54.049 54.840 -0.010 0.000 0.820 165 L CB 1.406 43.453 42.059 -0.021 0.000 1.247 165 L HN 0.553 nan 8.230 nan 0.000 0.416 166 L N 6.254 127.475 121.223 -0.003 0.000 2.316 166 L HA 0.555 4.900 4.340 0.008 0.000 0.280 166 L C -1.462 175.413 176.870 0.008 0.000 1.006 166 L CA -0.194 54.649 54.840 0.006 0.000 0.836 166 L CB 1.183 43.244 42.059 0.003 0.000 1.221 166 L HN 0.601 nan 8.230 nan 0.000 0.418 167 L N 6.436 127.667 121.223 0.014 0.000 2.268 167 L HA 0.392 4.736 4.340 0.008 0.000 0.289 167 L C -0.324 176.561 176.870 0.024 0.000 1.064 167 L CA -0.271 54.576 54.840 0.013 0.000 0.824 167 L CB 0.747 42.807 42.059 0.001 0.000 1.202 167 L HN 0.526 nan 8.230 nan 0.000 0.433 168 L N 3.375 124.615 121.223 0.029 0.000 2.349 168 L HA 0.435 4.780 4.340 0.008 0.000 0.275 168 L C 0.723 177.613 176.870 0.034 0.000 1.115 168 L CA -0.175 54.685 54.840 0.033 0.000 0.820 168 L CB 1.481 43.566 42.059 0.043 0.000 1.135 168 L HN 0.629 nan 8.230 nan 0.000 0.445 169 T N -2.771 111.800 114.554 0.029 0.000 2.942 169 T HA 0.283 4.638 4.350 0.008 0.000 0.289 169 T C 0.164 174.879 174.700 0.025 0.000 1.044 169 T CA -0.820 61.296 62.100 0.027 0.000 1.023 169 T CB 1.727 70.611 68.868 0.025 0.000 1.123 169 T HN 0.620 nan 8.240 nan 0.000 0.512 170 D N -0.307 120.108 120.400 0.026 0.000 2.336 170 D HA 0.159 4.803 4.640 0.008 0.000 0.228 170 D C 0.453 176.762 176.300 0.016 0.000 1.120 170 D CA -0.185 53.830 54.000 0.024 0.000 0.839 170 D CB -0.060 40.759 40.800 0.031 0.000 0.932 170 D HN 0.298 nan 8.370 nan 0.000 0.509 215 S N 0.686 116.375 115.700 -0.018 0.000 2.356 215 S HA -0.132 4.343 4.470 0.008 0.000 0.223 215 S C 1.707 176.279 174.600 -0.048 0.000 1.032 215 S CA 2.912 61.094 58.200 -0.030 0.000 1.005 215 S CB -0.508 62.681 63.200 -0.018 0.000 0.867 215 S HN 0.739 nan 8.310 nan 0.000 0.449 216 T N -0.706 113.826 114.554 -0.038 0.000 2.881 216 T HA -0.016 4.338 4.350 0.008 0.000 0.270 216 T C 1.667 176.323 174.700 -0.072 0.000 1.068 216 T CA 1.281 63.353 62.100 -0.047 0.000 1.131 216 T CB -0.383 68.468 68.868 -0.028 0.000 0.871 216 T HN 0.403 nan 8.240 nan 0.000 0.479 217 K N 0.610 120.967 120.400 -0.071 0.000 2.057 217 K HA 0.212 4.537 4.320 0.008 0.000 0.206 217 K C 2.285 178.773 176.600 -0.187 0.000 1.050 217 K CA 1.004 57.232 56.287 -0.098 0.000 0.935 217 K CB -0.299 32.167 32.500 -0.056 0.000 0.715 217 K HN 0.318 nan 8.250 nan 0.000 0.439 218 L N 0.878 121.991 121.223 -0.183 0.000 2.093 218 L HA -0.202 4.143 4.340 0.008 0.000 0.208 218 L C 2.430 179.150 176.870 -0.251 0.000 1.085 218 L CA 1.248 55.922 54.840 -0.276 0.000 0.755 218 L CB -0.361 41.596 42.059 -0.170 0.000 0.904 218 L HN 0.272 nan 8.230 nan 0.000 0.435 219 Q N -0.195 119.504 119.800 -0.167 0.000 2.061 219 Q HA -0.216 4.129 4.340 0.008 0.000 0.204 219 Q C 2.426 178.312 176.000 -0.191 0.000 0.984 219 Q CA 1.796 57.508 55.803 -0.151 0.000 0.846 219 Q CB -0.265 28.412 28.738 -0.102 0.000 0.902 219 Q HN 0.560 nan 8.270 nan 0.000 0.421 220 A N 0.933 123.643 122.820 -0.183 0.000 1.930 220 A HA -0.081 4.243 4.320 0.008 0.000 0.217 220 A C 2.285 179.729 177.584 -0.232 0.000 1.175 220 A CA 1.470 53.393 52.037 -0.189 0.000 0.627 220 A CB -0.739 18.179 19.000 -0.137 0.000 0.815 220 A HN 0.399 nan 8.150 nan 0.000 0.443 221 A N -0.097 122.547 122.820 -0.292 0.000 1.933 221 A HA -0.188 4.136 4.320 0.008 0.000 0.218 221 A C 1.807 179.217 177.584 -0.290 0.000 1.175 221 A CA 2.150 53.975 52.037 -0.354 0.000 0.628 221 A CB -0.649 17.903 19.000 -0.747 0.000 0.814 221 A HN 0.565 nan 8.150 nan 0.000 0.444 222 D N -0.568 119.663 120.400 -0.281 0.000 2.084 222 D HA -0.121 4.524 4.640 0.008 0.000 0.194 222 D C 1.858 178.011 176.300 -0.246 0.000 0.990 222 D CA 1.609 55.485 54.000 -0.206 0.000 0.826 222 D CB -0.093 40.606 40.800 -0.168 0.000 0.971 222 D HN 0.129 nan 8.370 nan 0.000 0.453 223 V N 0.951 120.639 119.914 -0.377 0.000 2.252 223 V HA -0.278 3.846 4.120 0.008 0.000 0.249 223 V C 2.583 178.389 176.094 -0.481 0.000 1.056 223 V CA 2.060 63.938 62.300 -0.703 0.000 1.022 223 V CB -1.137 30.215 31.823 -0.785 0.000 0.641 223 V HN 0.358 nan 8.190 nan 0.000 0.445 224 A N -0.930 121.719 122.820 -0.285 0.000 1.865 224 A HA -0.281 4.044 4.320 0.008 0.000 0.217 224 A C 2.382 179.917 177.584 -0.081 0.000 1.191 224 A CA 2.333 54.280 52.037 -0.151 0.000 0.623 224 A CB -1.311 17.626 19.000 -0.105 0.000 0.826 224 A HN 0.596 nan 8.150 nan 0.000 0.444 225 C N -0.950 118.305 119.300 -0.073 0.000 2.401 225 C HA -0.145 4.320 4.460 0.008 0.000 0.276 225 C C 2.906 177.906 174.990 0.017 0.000 1.233 225 C CA 1.318 60.334 59.018 -0.004 0.000 1.753 225 C CB -1.447 26.303 27.740 0.017 0.000 2.029 225 C HN 0.602 nan 8.230 nan 0.000 0.478 226 R N 0.910 121.409 120.500 -0.002 0.000 2.081 226 R HA -0.083 4.262 4.340 0.008 0.000 0.235 226 R C 2.138 178.504 176.300 0.109 0.000 1.131 226 R CA 1.553 57.695 56.100 0.070 0.000 0.960 226 R CB -0.455 29.928 30.300 0.138 0.000 0.856 226 R HN 0.517 nan 8.270 nan 0.000 0.436 227 A N 0.321 123.198 122.820 0.096 0.000 2.255 227 A HA 0.159 4.484 4.320 0.008 0.000 0.206 227 A C 1.283 178.915 177.584 0.081 0.000 1.193 227 A CA 0.806 52.917 52.037 0.124 0.000 0.794 227 A CB -0.434 18.640 19.000 0.123 0.000 0.794 227 A HN 0.503 nan 8.150 nan 0.000 0.481 228 G N -1.110 107.727 108.800 0.063 0.000 2.147 228 G HA2 -0.224 3.740 3.960 0.008 0.000 0.244 228 G HA3 -0.224 3.740 3.960 0.008 0.000 0.244 228 G C -0.038 174.892 174.900 0.051 0.000 1.005 228 G CA 0.319 45.453 45.100 0.058 0.000 0.713 228 G HN 0.523 nan 8.290 nan 0.000 0.515 229 I N 1.343 121.936 120.570 0.038 0.000 2.330 229 I HA 0.261 4.435 4.170 0.008 0.000 0.289 229 I C -0.289 175.846 176.117 0.031 0.000 1.001 229 I CA -1.008 60.309 61.300 0.029 0.000 1.193 229 I CB 1.145 39.153 38.000 0.014 0.000 1.345 229 I HN -0.094 nan 8.210 nan 0.000 0.461 230 D N 5.111 125.535 120.400 0.041 0.000 2.531 230 D HA 0.059 4.703 4.640 0.008 0.000 0.239 230 D C -0.078 176.241 176.300 0.030 0.000 1.144 230 D CA 0.726 54.750 54.000 0.040 0.000 0.869 230 D CB 0.796 41.612 40.800 0.027 0.000 1.160 230 D HN 0.405 nan 8.370 nan 0.000 0.484 231 T N 2.896 117.487 114.554 0.063 0.000 2.807 231 T HA 0.546 4.901 4.350 0.008 0.000 0.279 231 T C 0.139 174.931 174.700 0.154 0.000 0.993 231 T CA -0.585 61.560 62.100 0.076 0.000 0.970 231 T CB 0.862 69.743 68.868 0.022 0.000 0.950 231 T HN 0.077 nan 8.240 nan 0.000 0.441 232 I N 3.403 124.028 120.570 0.092 0.000 2.406 232 I HA 0.443 4.617 4.170 0.008 0.000 0.290 232 I C -0.272 175.905 176.117 0.101 0.000 0.999 232 I CA -0.510 60.840 61.300 0.084 0.000 1.124 232 I CB 1.416 39.422 38.000 0.009 0.000 1.289 232 I HN 0.551 nan 8.210 nan 0.000 0.441 233 I N 5.823 126.486 120.570 0.154 0.000 2.321 233 I HA 0.777 4.951 4.170 0.008 0.000 0.291 233 I C 0.123 176.276 176.117 0.059 0.000 0.998 233 I CA -0.257 61.114 61.300 0.117 0.000 1.227 233 I CB 1.093 39.207 38.000 0.190 0.000 1.368 233 I HN 0.728 nan 8.210 nan 0.000 0.466 234 A N 4.745 127.587 122.820 0.035 0.000 2.606 234 A HA 0.838 5.163 4.320 0.008 0.000 0.293 234 A C -0.804 176.788 177.584 0.012 0.000 1.082 234 A CA -0.718 51.328 52.037 0.015 0.000 0.685 234 A CB 1.349 20.350 19.000 0.002 0.000 1.284 234 A HN 0.739 nan 8.150 nan 0.000 0.408 235 A N 0.290 123.112 122.820 0.003 0.000 2.451 235 A HA 0.480 4.805 4.320 0.008 0.000 0.266 235 A C 1.419 179.000 177.584 -0.005 0.000 1.119 235 A CA 0.383 52.419 52.037 -0.000 0.000 0.786 235 A CB -0.329 18.666 19.000 -0.008 0.000 1.061 235 A HN 2.071 nan 8.150 nan 0.000 0.503 236 G N 1.468 110.268 108.800 0.001 0.000 2.479 236 G HA2 -0.177 3.788 3.960 0.008 0.000 0.220 236 G HA3 -0.177 3.788 3.960 0.008 0.000 0.220 236 G C 1.494 176.373 174.900 -0.035 0.000 1.115 236 G CA 1.297 46.396 45.100 -0.002 0.000 0.757 236 G HN 1.204 nan 8.290 nan 0.000 0.560 237 S N -0.965 114.704 115.700 -0.053 0.000 2.593 237 S HA 0.211 4.685 4.470 0.008 0.000 0.217 237 S C 0.860 175.416 174.600 -0.073 0.000 0.966 237 S CA -0.124 58.018 58.200 -0.098 0.000 0.914 237 S CB 0.126 63.263 63.200 -0.104 0.000 0.776 237 S HN 0.283 nan 8.310 nan 0.000 0.523 238 K N 3.057 123.429 120.400 -0.046 0.000 2.349 238 K HA 0.269 4.594 4.320 0.008 0.000 0.288 238 K C -2.778 173.800 176.600 -0.037 0.000 1.058 238 K CA -2.234 54.032 56.287 -0.037 0.000 0.953 238 K CB 0.292 32.776 32.500 -0.026 0.000 0.997 238 K HN 0.081 nan 8.250 nan 0.000 0.477 239 P HA -0.037 nan 4.420 nan 0.000 0.261 239 P C 0.206 177.491 177.300 -0.024 0.000 1.183 239 P CA 0.772 63.853 63.100 -0.031 0.000 0.761 239 P CB 0.620 32.304 31.700 -0.026 0.000 0.785 240 G N 2.185 110.971 108.800 -0.023 0.000 2.168 240 G HA2 -0.325 3.639 3.960 0.008 0.000 0.257 240 G HA3 -0.325 3.639 3.960 0.008 0.000 0.257 240 G C 0.993 175.882 174.900 -0.019 0.000 0.997 240 G CA 0.183 45.272 45.100 -0.019 0.000 0.708 240 G HN 0.516 nan 8.290 nan 0.000 0.520 241 V N 0.303 120.205 119.914 -0.020 0.000 2.332 241 V HA -0.196 3.929 4.120 0.008 0.000 0.248 241 V C 2.634 178.718 176.094 -0.016 0.000 1.055 241 V CA 2.802 65.092 62.300 -0.017 0.000 1.038 241 V CB -0.303 31.511 31.823 -0.015 0.000 0.651 241 V HN 0.596 nan 8.190 nan 0.000 0.450 242 I N 0.298 120.860 120.570 -0.013 0.000 2.202 242 I HA -0.106 4.069 4.170 0.008 0.000 0.242 242 I C 2.620 178.722 176.117 -0.026 0.000 1.091 242 I CA 1.593 62.885 61.300 -0.013 0.000 1.368 242 I CB -1.072 36.928 38.000 0.000 0.000 1.058 242 I HN 0.431 nan 8.210 nan 0.000 0.410 243 G N 0.386 109.172 108.800 -0.024 0.000 2.422 243 G HA2 -0.231 3.733 3.960 0.008 0.000 0.218 243 G HA3 -0.231 3.733 3.960 0.008 0.000 0.218 243 G C 1.258 176.138 174.900 -0.033 0.000 1.146 243 G CA 0.865 45.948 45.100 -0.028 0.000 0.769 243 G HN 0.275 nan 8.290 nan 0.000 0.547 244 D N 0.278 120.662 120.400 -0.026 0.000 2.097 244 D HA -0.088 4.556 4.640 0.008 0.000 0.195 244 D C 2.781 179.062 176.300 -0.032 0.000 0.989 244 D CA 0.689 54.674 54.000 -0.025 0.000 0.827 244 D CB -0.556 40.231 40.800 -0.021 0.000 0.966 244 D HN 0.164 nan 8.370 nan 0.000 0.456 245 V N 0.985 120.878 119.914 -0.034 0.000 2.332 245 V HA -0.284 3.841 4.120 0.008 0.000 0.248 245 V C 2.424 178.486 176.094 -0.053 0.000 1.055 245 V CA 1.519 63.796 62.300 -0.038 0.000 1.038 245 V CB -0.389 31.416 31.823 -0.031 0.000 0.651 245 V HN 0.142 nan 8.190 nan 0.000 0.450 246 M N -0.196 119.358 119.600 -0.077 0.000 2.108 246 M HA -0.137 4.348 4.480 0.008 0.000 0.261 246 M C 1.875 178.118 176.300 -0.096 0.000 1.066 246 M CA 1.737 56.960 55.300 -0.128 0.000 1.107 246 M CB -0.519 31.948 32.600 -0.222 0.000 1.356 246 M HN 0.191 nan 8.290 nan 0.000 0.406 247 E N -0.428 119.736 120.200 -0.061 0.000 2.511 247 E HA 0.110 4.465 4.350 0.008 0.000 0.196 247 E C 1.256 177.846 176.600 -0.018 0.000 1.066 247 E CA 0.837 57.219 56.400 -0.029 0.000 0.871 247 E CB -0.454 29.237 29.700 -0.015 0.000 0.863 247 E HN 0.694 nan 8.360 nan 0.000 0.520 248 G N 1.589 110.375 108.800 -0.024 0.000 2.136 248 G HA2 -0.296 3.668 3.960 0.008 0.000 0.242 248 G HA3 -0.296 3.668 3.960 0.008 0.000 0.242 248 G C 0.363 175.255 174.900 -0.014 0.000 0.989 248 G CA 0.192 45.284 45.100 -0.014 0.000 0.682 248 G HN 0.277 nan 8.290 nan 0.000 0.522 249 I N 1.551 122.110 120.570 -0.018 0.000 2.556 249 I HA 0.244 4.419 4.170 0.008 0.000 0.284 249 I C 1.304 177.406 176.117 -0.025 0.000 1.114 249 I CA 0.112 61.402 61.300 -0.017 0.000 1.418 249 I CB 1.369 39.360 38.000 -0.016 0.000 1.394 249 I HN 0.187 nan 8.210 nan 0.000 0.552 250 S N 6.120 121.805 115.700 -0.025 0.000 2.481 250 S HA 0.296 4.771 4.470 0.008 0.000 0.282 250 S C -0.502 174.077 174.600 -0.035 0.000 1.243 250 S CA -0.414 57.765 58.200 -0.036 0.000 1.078 250 S CB -0.227 62.952 63.200 -0.034 0.000 0.916 250 S HN 0.378 nan 8.310 nan 0.000 0.495 251 V N 5.094 124.984 119.914 -0.040 0.000 2.851 251 V HA 0.716 4.840 4.120 0.008 0.000 0.307 251 V C 0.993 177.063 176.094 -0.040 0.000 1.129 251 V CA -0.139 62.141 62.300 -0.034 0.000 0.932 251 V CB 1.082 32.889 31.823 -0.027 0.000 1.024 251 V HN 1.247 nan 8.190 nan 0.000 0.426 252 G N 4.597 113.376 108.800 -0.035 0.000 2.594 252 G HA2 -0.213 3.751 3.960 0.008 0.000 0.297 252 G HA3 -0.213 3.751 3.960 0.008 0.000 0.297 252 G C 0.065 174.921 174.900 -0.073 0.000 1.273 252 G CA 0.439 45.517 45.100 -0.035 0.000 0.974 252 G HN 1.032 nan 8.290 nan 0.000 0.552 253 T N 0.702 115.204 114.554 -0.086 0.000 2.792 253 T HA 0.530 4.884 4.350 0.008 0.000 0.280 253 T C -0.406 174.117 174.700 -0.295 0.000 0.990 253 T CA -0.226 61.740 62.100 -0.225 0.000 0.960 253 T CB 1.852 70.559 68.868 -0.268 0.000 0.939 253 T HN 0.979 nan 8.240 nan 0.000 0.439 254 L N 4.018 125.000 121.223 -0.401 0.000 2.282 254 L HA 0.664 5.009 4.340 0.008 0.000 0.288 254 L C -1.547 174.956 176.870 -0.612 0.000 1.033 254 L CA -0.574 54.038 54.840 -0.380 0.000 0.807 254 L CB -0.022 41.828 42.059 -0.349 0.000 1.209 254 L HN 0.533 nan 8.230 nan 0.000 0.423 255 F N 3.904 123.736 119.950 -0.196 0.000 2.388 255 F HA 0.407 4.938 4.527 0.007 0.000 0.358 255 F C 0.380 176.083 175.800 -0.162 0.000 1.122 255 F CA -0.477 57.434 58.000 -0.148 0.000 1.056 255 F CB 0.633 39.589 39.000 -0.072 0.000 1.155 255 F HN 0.532 nan 8.300 nan 0.000 0.461 256 H N 1.359 120.498 119.070 0.116 0.000 2.732 256 H HA 0.432 4.992 4.556 0.007 0.000 0.351 256 H C 0.274 175.647 175.328 0.074 0.000 1.090 256 H CA -0.215 55.874 56.048 0.067 0.000 1.431 256 H CB 0.832 30.614 29.762 0.033 0.000 1.447 256 H HN 0.823 nan 8.280 nan 0.000 0.582 257 A N 3.124 126.055 122.820 0.186 0.000 2.531 257 A HA -0.045 4.279 4.320 0.008 0.000 0.236 257 A C 0.417 178.065 177.584 0.107 0.000 1.062 257 A CA -0.298 51.809 52.037 0.116 0.000 0.760 257 A CB -0.009 19.046 19.000 0.092 0.000 0.995 257 A HN 0.845 nan 8.150 nan 0.000 0.501 258 Q N 1.618 121.465 119.800 0.079 0.000 2.274 258 Q HA 0.294 4.639 4.340 0.008 0.000 0.280 258 Q C 1.259 177.289 176.000 0.050 0.000 1.047 258 Q CA 0.294 56.135 55.803 0.063 0.000 0.907 258 Q CB 0.627 29.399 28.738 0.057 0.000 1.171 258 Q HN 0.888 nan 8.270 nan 0.000 0.381 259 A N 3.612 126.453 122.820 0.036 0.000 1.927 259 A HA -0.148 4.177 4.320 0.008 0.000 0.220 259 A C 1.187 178.785 177.584 0.023 0.000 1.185 259 A CA 2.066 54.115 52.037 0.021 0.000 0.639 259 A CB -0.295 18.709 19.000 0.007 0.000 0.820 259 A HN 0.718 nan 8.150 nan 0.000 0.451 260 T N -0.443 114.126 114.554 0.026 0.000 2.934 260 T HA 0.567 4.922 4.350 0.008 0.000 0.328 260 T C -3.137 171.583 174.700 0.033 0.000 1.068 260 T CA -2.227 59.888 62.100 0.026 0.000 1.018 260 T CB 1.365 70.244 68.868 0.019 0.000 1.009 260 T HN 0.014 nan 8.240 nan 0.000 0.471 261 P HA 0.241 nan 4.420 nan 0.000 0.272 261 P C 0.075 177.404 177.300 0.048 0.000 1.230 261 P CA -0.807 62.324 63.100 0.052 0.000 0.788 261 P CB 0.412 32.146 31.700 0.057 0.000 0.949 262 L N 1.430 122.690 121.223 0.061 0.000 2.615 262 L HA -0.077 4.268 4.340 0.008 0.000 0.284 262 L C 0.890 177.777 176.870 0.030 0.000 1.237 262 L CA 0.624 55.487 54.840 0.039 0.000 0.905 262 L CB -0.431 41.667 42.059 0.065 0.000 1.149 262 L HN 0.394 nan 8.230 nan 0.000 0.499 263 E N 3.137 123.340 120.200 0.005 0.000 2.529 263 E HA -0.181 4.174 4.350 0.008 0.000 0.259 263 E C 0.838 177.451 176.600 0.021 0.000 0.966 263 E CA 0.140 56.548 56.400 0.012 0.000 0.937 263 E CB 0.591 30.292 29.700 0.001 0.000 0.923 263 E HN 0.728 nan 8.360 nan 0.000 0.468 264 N N 3.927 122.655 118.700 0.046 0.000 2.120 264 N HA -0.205 4.539 4.740 0.008 0.000 0.188 264 N C 1.704 177.266 175.510 0.086 0.000 1.024 264 N CA 1.398 54.493 53.050 0.074 0.000 0.852 264 N CB 0.069 38.606 38.487 0.084 0.000 1.003 264 N HN 0.446 nan 8.380 nan 0.000 0.424 265 R N 0.382 120.926 120.500 0.074 0.000 2.249 265 R HA -0.110 4.235 4.340 0.008 0.000 0.230 265 R C 1.017 177.401 176.300 0.140 0.000 1.121 265 R CA 1.379 57.539 56.100 0.101 0.000 0.997 265 R CB -0.028 30.311 30.300 0.065 0.000 0.867 265 R HN 0.458 nan 8.270 nan 0.000 0.465 266 K N -1.436 118.973 120.400 0.015 0.000 2.374 266 K HA 0.099 4.424 4.320 0.008 0.000 0.202 266 K C 1.176 177.547 176.600 -0.382 0.000 1.040 266 K CA -0.271 55.914 56.287 -0.170 0.000 1.085 266 K CB 0.355 32.726 32.500 -0.215 0.000 0.873 266 K HN -0.035 nan 8.250 nan 0.000 0.539 267 R N 1.096 121.492 120.500 -0.173 0.000 2.152 267 R HA -0.067 4.278 4.340 0.008 0.000 0.232 267 R C 1.867 177.997 176.300 -0.284 0.000 1.117 267 R CA 1.863 57.885 56.100 -0.131 0.000 0.981 267 R CB -0.256 30.113 30.300 0.116 0.000 0.870 267 R HN 0.544 nan 8.270 nan 0.000 0.451 268 W N 0.720 121.623 121.300 -0.663 0.000 2.392 268 W HA -0.127 4.530 4.660 -0.005 0.000 0.279 268 W C 1.051 177.261 176.519 -0.516 0.000 1.225 268 W CA 0.655 57.251 57.345 -1.248 0.000 1.233 268 W CB -0.650 27.819 29.460 -1.652 0.000 1.122 268 W HN 0.034 nan 8.180 nan 0.000 0.561 269 I N 0.350 120.173 120.570 -1.246 0.000 2.567 269 I HA -0.262 3.912 4.170 0.008 0.000 0.257 269 I C 2.303 178.132 176.117 -0.480 0.000 1.184 269 I CA 1.399 62.037 61.300 -1.104 0.000 1.451 269 I CB -0.790 36.521 38.000 -1.148 0.000 1.089 269 I HN -0.207 nan 8.210 nan 0.000 0.441 270 F N 0.818 120.590 119.950 -0.297 0.000 2.408 270 F HA -0.138 4.394 4.527 0.008 0.000 0.300 270 F C 2.373 178.148 175.800 -0.042 0.000 1.090 270 F CA 0.854 58.765 58.000 -0.150 0.000 1.427 270 F CB -0.257 38.685 39.000 -0.097 0.000 1.070 270 F HN 0.092 nan 8.300 nan 0.000 0.549 271 G N -0.514 108.389 108.800 0.172 0.000 2.545 271 G HA2 0.209 4.173 3.960 0.008 0.000 0.212 271 G HA3 0.209 4.173 3.960 0.008 0.000 0.212 271 G C 0.707 175.720 174.900 0.189 0.000 1.144 271 G CA 0.369 45.608 45.100 0.231 0.000 0.813 271 G HN 0.319 nan 8.290 nan 0.000 0.531 272 A N 1.330 124.239 122.820 0.148 0.000 2.483 272 A HA 0.522 4.847 4.320 0.008 0.000 0.238 272 A C -2.223 175.418 177.584 0.094 0.000 1.070 272 A CA -0.725 51.398 52.037 0.143 0.000 0.770 272 A CB 0.166 19.238 19.000 0.120 0.000 1.008 272 A HN 0.197 nan 8.150 nan 0.000 0.497 273 P HA 0.360 nan 4.420 nan 0.000 0.292 273 P C -2.732 174.541 177.300 -0.045 0.000 1.326 273 P CA -1.771 61.343 63.100 0.023 0.000 0.787 273 P CB 0.397 32.118 31.700 0.036 0.000 0.903 274 P HA -0.049 nan 4.420 nan 0.000 0.260 274 P C 0.741 177.952 177.300 -0.148 0.000 1.172 274 P CA 0.516 63.475 63.100 -0.234 0.000 0.760 274 P CB 0.262 31.743 31.700 -0.365 0.000 0.773 275 A N 2.978 125.701 122.820 -0.162 0.000 2.218 275 A HA 0.480 4.805 4.320 0.008 0.000 0.209 275 A C 1.004 178.556 177.584 -0.052 0.000 1.168 275 A CA 1.229 53.221 52.037 -0.076 0.000 0.804 275 A CB -0.352 18.633 19.000 -0.026 0.000 0.834 275 A HN 0.658 nan 8.150 nan 0.000 0.482 276 G N -0.913 107.765 108.800 -0.203 0.000 2.342 276 G HA2 0.504 4.469 3.960 0.008 0.000 0.297 276 G HA3 0.504 4.469 3.960 0.008 0.000 0.297 276 G C -1.694 173.088 174.900 -0.196 0.000 1.313 276 G CA -0.296 44.751 45.100 -0.088 0.000 0.830 276 G HN 0.343 nan 8.290 nan 0.000 0.506 277 E N -1.025 119.161 120.200 -0.022 0.000 2.408 277 E HA 0.709 5.064 4.350 0.008 0.000 0.275 277 E C -1.514 175.123 176.600 0.063 0.000 0.935 277 E CA -1.032 55.344 56.400 -0.039 0.000 0.775 277 E CB 2.736 32.417 29.700 -0.031 0.000 1.277 277 E HN 0.307 nan 8.360 nan 0.000 0.455 278 I N 1.379 121.966 120.570 0.029 0.000 2.545 278 I HA 0.340 4.515 4.170 0.008 0.000 0.292 278 I C -0.372 175.764 176.117 0.031 0.000 1.040 278 I CA -0.620 60.717 61.300 0.062 0.000 1.068 278 I CB 1.799 39.836 38.000 0.062 0.000 1.251 278 I HN 0.592 nan 8.210 nan 0.000 0.424 279 T N 4.904 119.477 114.554 0.032 0.000 2.859 279 T HA 0.709 5.064 4.350 0.008 0.000 0.281 279 T C -0.381 174.326 174.700 0.012 0.000 1.005 279 T CA -0.471 61.640 62.100 0.018 0.000 1.025 279 T CB 2.338 71.215 68.868 0.015 0.000 0.977 279 T HN 0.283 nan 8.240 nan 0.000 0.458 280 V N 2.236 122.153 119.914 0.006 0.000 2.876 280 V HA 0.307 4.432 4.120 0.008 0.000 0.312 280 V C -0.394 175.698 176.094 -0.004 0.000 1.085 280 V CA -0.975 61.326 62.300 0.002 0.000 0.945 280 V CB 2.363 34.189 31.823 0.005 0.000 1.017 280 V HN 0.872 nan 8.190 nan 0.000 0.428 281 D N 2.021 122.415 120.400 -0.009 0.000 2.461 281 D HA -0.066 4.579 4.640 0.008 0.000 0.231 281 D C 1.017 177.312 176.300 -0.008 0.000 1.208 281 D CA 0.595 54.588 54.000 -0.012 0.000 0.879 281 D CB 0.746 41.537 40.800 -0.014 0.000 1.220 281 D HN 0.693 nan 8.370 nan 0.000 0.480 282 E N 0.602 120.798 120.200 -0.008 0.000 2.077 282 E HA -0.084 4.271 4.350 0.008 0.000 0.193 282 E C 2.008 178.604 176.600 -0.006 0.000 0.989 282 E CA 1.503 57.899 56.400 -0.006 0.000 0.800 282 E CB -0.439 29.258 29.700 -0.006 0.000 0.746 282 E HN 0.620 nan 8.360 nan 0.000 0.452 283 G N 0.271 109.067 108.800 -0.006 0.000 2.459 283 G HA2 -0.284 3.681 3.960 0.008 0.000 0.217 283 G HA3 -0.284 3.681 3.960 0.008 0.000 0.217 283 G C 1.676 176.572 174.900 -0.005 0.000 1.183 283 G CA 1.230 46.327 45.100 -0.005 0.000 0.776 283 G HN 0.425 nan 8.290 nan 0.000 0.552 284 A N -0.037 122.779 122.820 -0.006 0.000 1.930 284 A HA 0.036 4.360 4.320 0.008 0.000 0.217 284 A C 2.515 180.095 177.584 -0.006 0.000 1.175 284 A CA 2.348 54.382 52.037 -0.006 0.000 0.627 284 A CB -0.894 18.103 19.000 -0.005 0.000 0.815 284 A HN 0.301 nan 8.150 nan 0.000 0.443 285 T N 0.460 115.011 114.554 -0.005 0.000 2.665 285 T HA -0.124 4.231 4.350 0.008 0.000 0.268 285 T C 2.198 176.895 174.700 -0.006 0.000 1.035 285 T CA 1.837 63.934 62.100 -0.005 0.000 1.151 285 T CB -0.442 68.424 68.868 -0.003 0.000 0.862 285 T HN 0.606 nan 8.240 nan 0.000 0.438 286 A N 1.220 124.037 122.820 -0.006 0.000 1.930 286 A HA 0.235 4.560 4.320 0.008 0.000 0.217 286 A C 2.642 180.222 177.584 -0.008 0.000 1.175 286 A CA 1.717 53.750 52.037 -0.006 0.000 0.627 286 A CB -1.041 17.956 19.000 -0.005 0.000 0.815 286 A HN 0.506 nan 8.150 nan 0.000 0.443 287 A N -0.086 122.729 122.820 -0.009 0.000 1.902 287 A HA -0.079 4.245 4.320 0.008 0.000 0.217 287 A C 2.131 179.705 177.584 -0.017 0.000 1.181 287 A CA 1.563 53.593 52.037 -0.012 0.000 0.623 287 A CB -0.534 18.459 19.000 -0.013 0.000 0.818 287 A HN 0.500 nan 8.150 nan 0.000 0.443 288 I N -0.666 119.894 120.570 -0.017 0.000 2.162 288 I HA -0.207 3.968 4.170 0.008 0.000 0.238 288 I C 2.422 178.527 176.117 -0.020 0.000 1.076 288 I CA 1.133 62.420 61.300 -0.021 0.000 1.353 288 I CB -0.300 37.689 38.000 -0.018 0.000 1.063 288 I HN 0.269 nan 8.210 nan 0.000 0.408 289 L N 0.016 121.230 121.223 -0.015 0.000 2.072 289 L HA -0.166 4.179 4.340 0.008 0.000 0.205 289 L C 2.299 179.162 176.870 -0.011 0.000 1.079 289 L CA 1.502 56.334 54.840 -0.013 0.000 0.752 289 L CB -0.410 41.644 42.059 -0.009 0.000 0.906 289 L HN 0.254 nan 8.230 nan 0.000 0.436 290 E N -0.495 119.699 120.200 -0.009 0.000 2.166 290 E HA -0.018 4.337 4.350 0.008 0.000 0.192 290 E C 1.497 178.092 176.600 -0.008 0.000 0.967 290 E CA 0.388 56.784 56.400 -0.007 0.000 0.840 290 E CB 0.374 30.070 29.700 -0.006 0.000 0.795 290 E HN 0.268 nan 8.360 nan 0.000 0.470 291 R N -0.671 119.822 120.500 -0.011 0.000 2.565 291 R HA 0.186 4.530 4.340 0.008 0.000 0.347 291 R C 0.396 176.686 176.300 -0.016 0.000 1.010 291 R CA 0.334 56.427 56.100 -0.012 0.000 1.126 291 R CB 1.396 31.690 30.300 -0.011 0.000 1.331 291 R HN 0.144 nan 8.270 nan 0.000 0.552 292 G N 1.419 110.207 108.800 -0.019 0.000 2.379 292 G HA2 -0.316 3.649 3.960 0.008 0.000 0.297 292 G HA3 -0.316 3.649 3.960 0.008 0.000 0.297 292 G C -0.062 174.818 174.900 -0.034 0.000 1.004 292 G CA 0.721 45.806 45.100 -0.025 0.000 0.921 292 G HN 0.304 nan 8.290 nan 0.000 0.511 293 S N -0.649 115.029 115.700 -0.037 0.000 2.632 293 S HA 0.619 5.093 4.470 0.008 0.000 0.267 293 S C 1.085 175.642 174.600 -0.071 0.000 1.276 293 S CA -0.208 57.960 58.200 -0.053 0.000 0.998 293 S CB 1.337 64.513 63.200 -0.041 0.000 0.953 293 S HN 0.505 nan 8.310 nan 0.000 0.547 294 S N 0.551 116.181 115.700 -0.116 0.000 2.598 294 S HA 0.224 4.698 4.470 0.008 0.000 0.256 294 S C -0.294 174.270 174.600 -0.060 0.000 1.350 294 S CA -0.399 57.721 58.200 -0.133 0.000 0.984 294 S CB 0.119 63.169 63.200 -0.251 0.000 0.930 294 S HN 0.473 nan 8.310 nan 0.000 0.577 295 L N 2.487 123.694 121.223 -0.027 0.000 2.287 295 L HA 0.528 4.873 4.340 0.008 0.000 0.287 295 L C -1.216 175.669 176.870 0.024 0.000 1.022 295 L CA -0.002 54.839 54.840 0.003 0.000 0.814 295 L CB 0.316 42.385 42.059 0.016 0.000 1.217 295 L HN 0.497 nan 8.230 nan 0.000 0.420 296 L N 7.499 128.733 121.223 0.018 0.000 2.325 296 L HA 0.478 4.822 4.340 0.008 0.000 0.279 296 L C -1.149 175.730 176.870 0.016 0.000 1.054 296 L CA -1.681 53.175 54.840 0.028 0.000 0.804 296 L CB 1.112 43.189 42.059 0.029 0.000 1.200 296 L HN 0.494 nan 8.230 nan 0.000 0.436 297 P HA -0.216 nan 4.420 nan 0.000 0.218 297 P C 1.256 178.535 177.300 -0.035 0.000 1.146 297 P CA 1.054 64.140 63.100 -0.023 0.000 0.813 297 P CB 0.145 31.804 31.700 -0.069 0.000 0.778 298 K N 0.337 120.714 120.400 -0.038 0.000 2.113 298 K HA -0.129 4.195 4.320 0.008 0.000 0.208 298 K C 2.029 178.588 176.600 -0.068 0.000 1.047 298 K CA 1.991 58.230 56.287 -0.080 0.000 0.928 298 K CB -1.066 31.405 32.500 -0.049 0.000 0.716 298 K HN 0.208 nan 8.250 nan 0.000 0.446 299 G N 0.393 109.173 108.800 -0.034 0.000 3.042 299 G HA2 0.108 4.073 3.960 0.008 0.000 0.212 299 G HA3 0.108 4.073 3.960 0.008 0.000 0.212 299 G C 0.682 175.569 174.900 -0.021 0.000 1.166 299 G CA -0.396 44.688 45.100 -0.026 0.000 0.767 299 G HN 0.163 nan 8.290 nan 0.000 0.546 300 I N 1.202 121.760 120.570 -0.020 0.000 2.517 300 I HA 0.110 4.285 4.170 0.008 0.000 0.285 300 I C 0.993 177.099 176.117 -0.018 0.000 1.106 300 I CA -0.319 60.977 61.300 -0.006 0.000 1.402 300 I CB 1.453 39.458 38.000 0.009 0.000 1.399 300 I HN -0.072 nan 8.210 nan 0.000 0.535 301 K N 3.815 124.210 120.400 -0.009 0.000 2.313 301 K HA 0.160 4.485 4.320 0.008 0.000 0.197 301 K C 0.441 177.038 176.600 -0.005 0.000 1.061 301 K CA 0.470 56.747 56.287 -0.016 0.000 0.980 301 K CB 0.334 32.825 32.500 -0.014 0.000 0.888 301 K HN 0.743 nan 8.250 nan 0.000 0.502 302 S N -0.778 114.929 115.700 0.012 0.000 2.565 302 S HA 0.572 5.046 4.470 0.008 0.000 0.269 302 S C -1.038 173.591 174.600 0.049 0.000 1.153 302 S CA -0.891 57.322 58.200 0.022 0.000 0.835 302 S CB 1.982 65.193 63.200 0.019 0.000 1.122 302 S HN -0.195 nan 8.310 nan 0.000 0.462 303 V N 1.528 121.476 119.914 0.057 0.000 2.577 303 V HA 0.662 4.786 4.120 0.008 0.000 0.303 303 V C -0.568 175.585 176.094 0.099 0.000 1.042 303 V CA -0.454 61.909 62.300 0.105 0.000 0.872 303 V CB 1.949 33.822 31.823 0.083 0.000 0.998 303 V HN 1.033 nan 8.190 nan 0.000 0.423 304 T N 3.622 118.272 114.554 0.160 0.000 2.786 304 T HA 0.771 5.125 4.350 0.008 0.000 0.283 304 T C 0.308 175.130 174.700 0.204 0.000 0.992 304 T CA 0.426 62.604 62.100 0.131 0.000 0.954 304 T CB 1.123 70.047 68.868 0.093 0.000 0.934 304 T HN 1.587 nan 8.240 nan 0.000 0.440 305 G N 3.682 112.557 108.800 0.125 0.000 2.549 305 G HA2 -0.121 3.843 3.960 0.008 0.000 0.404 305 G HA3 -0.121 3.843 3.960 0.008 0.000 0.404 305 G C -1.450 173.477 174.900 0.045 0.000 1.292 305 G CA -1.085 44.097 45.100 0.136 0.000 0.935 305 G HN 0.644 nan 8.290 nan 0.000 0.512 306 N N 0.432 119.173 118.700 0.069 0.000 2.443 306 N HA 0.784 5.528 4.740 0.008 0.000 0.269 306 N C -0.609 174.950 175.510 0.082 0.000 0.985 306 N CA -0.007 53.017 53.050 -0.043 0.000 0.921 306 N CB 1.233 39.718 38.487 -0.002 0.000 1.195 306 N HN 0.766 nan 8.380 nan 0.000 0.492 307 F N -1.495 118.476 119.950 0.036 0.000 2.686 307 F HA 0.677 5.209 4.527 0.008 0.000 0.311 307 F C -0.294 175.535 175.800 0.048 0.000 1.128 307 F CA -0.992 57.030 58.000 0.036 0.000 0.946 307 F CB 0.843 39.862 39.000 0.032 0.000 1.336 307 F HN 0.022 nan 8.300 nan 0.000 0.457 308 S N -0.241 115.653 115.700 0.323 0.000 2.747 308 S HA 0.604 5.078 4.470 0.008 0.000 0.300 308 S C -0.699 174.044 174.600 0.238 0.000 1.121 308 S CA -1.133 57.183 58.200 0.195 0.000 0.995 308 S CB 1.325 64.588 63.200 0.105 0.000 1.113 308 S HN 0.852 nan 8.310 nan 0.000 0.547 309 R N -0.282 120.294 120.500 0.127 0.000 2.491 309 R HA 0.500 4.844 4.340 0.008 0.000 0.283 309 R C 0.854 177.160 176.300 0.010 0.000 1.072 309 R CA 0.545 56.678 56.100 0.054 0.000 1.048 309 R CB -0.326 29.912 30.300 -0.104 0.000 0.983 309 R HN 0.894 nan 8.270 nan 0.000 0.450 310 G N 1.454 110.266 108.800 0.019 0.000 2.213 310 G HA2 -0.257 3.708 3.960 0.008 0.000 0.226 310 G HA3 -0.257 3.708 3.960 0.008 0.000 0.226 310 G C -0.227 174.717 174.900 0.073 0.000 0.992 310 G CA 0.055 45.168 45.100 0.022 0.000 0.632 310 G HN 0.661 nan 8.290 nan 0.000 0.511 311 E N 0.395 120.642 120.200 0.077 0.000 2.301 311 E HA 0.484 4.838 4.350 0.008 0.000 0.275 311 E C 0.338 176.936 176.600 -0.004 0.000 1.030 311 E CA -0.635 55.802 56.400 0.061 0.000 0.852 311 E CB 2.154 31.891 29.700 0.062 0.000 1.060 311 E HN 0.105 nan 8.360 nan 0.000 0.401 312 V N 4.754 124.669 119.914 0.001 0.000 2.637 312 V HA 0.135 4.259 4.120 0.008 0.000 0.296 312 V C 0.475 176.433 176.094 -0.227 0.000 1.046 312 V CA 0.305 62.547 62.300 -0.096 0.000 1.066 312 V CB -0.060 31.706 31.823 -0.095 0.000 0.968 312 V HN 0.480 nan 8.190 nan 0.000 0.483 313 I N 2.080 122.475 120.570 -0.292 0.000 3.002 313 I HA 0.726 4.900 4.170 0.008 0.000 0.310 313 I C -0.341 175.577 176.117 -0.333 0.000 1.087 313 I CA -1.352 59.705 61.300 -0.405 0.000 1.017 313 I CB 2.111 39.746 38.000 -0.609 0.000 1.226 313 I HN 0.499 nan 8.210 nan 0.000 0.443 314 R N 2.708 123.003 120.500 -0.342 0.000 2.368 314 R HA 0.700 5.045 4.340 0.008 0.000 0.302 314 R C -1.419 174.814 176.300 -0.112 0.000 1.002 314 R CA -0.494 55.444 56.100 -0.270 0.000 0.929 314 R CB 1.176 31.305 30.300 -0.284 0.000 1.073 314 R HN 0.729 nan 8.270 nan 0.000 0.464 315 I N 4.317 124.871 120.570 -0.026 0.000 2.362 315 I HA 0.306 4.480 4.170 0.008 0.000 0.289 315 I C -0.541 175.583 176.117 0.012 0.000 0.994 315 I CA -0.792 60.505 61.300 -0.005 0.000 1.158 315 I CB 1.727 39.728 38.000 0.003 0.000 1.315 315 I HN 0.608 nan 8.210 nan 0.000 0.451 316 C N 4.805 124.109 119.300 0.008 0.000 2.435 316 C HA 0.468 4.932 4.460 0.008 0.000 0.333 316 C C 0.337 175.332 174.990 0.009 0.000 1.202 316 C CA -0.791 58.234 59.018 0.012 0.000 1.830 316 C CB 1.021 28.767 27.740 0.010 0.000 2.326 316 C HN 0.826 nan 8.230 nan 0.000 0.507 317 N N 1.283 119.988 118.700 0.009 0.000 2.379 317 N HA 0.227 4.971 4.740 0.008 0.000 0.260 317 N C 0.454 175.966 175.510 0.005 0.000 1.254 317 N CA -0.636 52.417 53.050 0.005 0.000 0.958 317 N CB 0.268 38.758 38.487 0.004 0.000 1.208 317 N HN 0.641 nan 8.380 nan 0.000 0.532 318 L N -1.384 119.841 121.223 0.002 0.000 2.265 318 L HA -0.092 4.252 4.340 0.008 0.000 0.215 318 L C 1.915 178.787 176.870 0.003 0.000 1.117 318 L CA 1.316 56.157 54.840 0.002 0.000 0.782 318 L CB -0.382 41.676 42.059 -0.001 0.000 0.914 318 L HN 0.698 nan 8.230 nan 0.000 0.441 319 E N 0.105 120.307 120.200 0.003 0.000 2.481 319 E HA -0.007 4.348 4.350 0.008 0.000 0.195 319 E C 1.414 178.018 176.600 0.006 0.000 1.047 319 E CA 0.751 57.153 56.400 0.004 0.000 0.867 319 E CB 0.107 29.809 29.700 0.004 0.000 0.858 319 E HN 0.343 nan 8.360 nan 0.000 0.513 320 G N 0.637 109.441 108.800 0.007 0.000 2.175 320 G HA2 -0.334 3.631 3.960 0.008 0.000 0.244 320 G HA3 -0.334 3.631 3.960 0.008 0.000 0.244 320 G C 0.307 175.215 174.900 0.012 0.000 0.982 320 G CA 0.209 45.314 45.100 0.009 0.000 0.641 320 G HN 0.342 nan 8.290 nan 0.000 0.527 321 R N 1.408 121.915 120.500 0.012 0.000 2.490 321 R HA 0.480 4.825 4.340 0.008 0.000 0.280 321 R C -0.235 176.078 176.300 0.022 0.000 1.077 321 R CA -0.686 55.423 56.100 0.015 0.000 1.065 321 R CB 0.499 30.806 30.300 0.011 0.000 1.003 321 R HN 0.102 nan 8.270 nan 0.000 0.470 322 D N 4.097 124.517 120.400 0.033 0.000 2.358 322 D HA 0.017 4.662 4.640 0.008 0.000 0.258 322 D C 0.856 177.183 176.300 0.044 0.000 1.223 322 D CA -0.012 54.023 54.000 0.057 0.000 0.886 322 D CB 0.377 41.238 40.800 0.101 0.000 1.120 322 D HN 0.644 nan 8.370 nan 0.000 0.482 323 I N 1.308 121.902 120.570 0.040 0.000 4.035 323 I HA 0.532 4.706 4.170 0.008 0.000 0.321 323 I C 0.373 176.493 176.117 0.004 0.000 1.289 323 I CA -0.323 60.986 61.300 0.015 0.000 1.236 323 I CB 0.461 38.465 38.000 0.006 0.000 1.076 323 I HN 0.286 nan 8.210 nan 0.000 0.418 324 A N 0.152 122.996 122.820 0.040 0.000 2.599 324 A HA 0.626 4.950 4.320 0.008 0.000 0.294 324 A C -1.589 176.094 177.584 0.166 0.000 1.055 324 A CA -0.479 51.567 52.037 0.014 0.000 0.683 324 A CB 0.631 19.619 19.000 -0.021 0.000 1.278 324 A HN 0.397 nan 8.150 nan 0.000 0.412 325 H N -0.330 118.659 119.070 -0.136 0.000 2.524 325 H HA 0.684 5.244 4.556 0.007 0.000 0.353 325 H C 0.278 175.484 175.328 -0.204 0.000 1.136 325 H CA -0.440 55.509 56.048 -0.165 0.000 1.193 325 H CB 2.263 31.913 29.762 -0.187 0.000 1.558 325 H HN 1.076 nan 8.280 nan 0.000 0.515 326 G N 0.871 109.630 108.800 -0.068 0.000 2.673 326 G HA2 0.337 4.302 3.960 0.008 0.000 0.292 326 G HA3 0.337 4.302 3.960 0.008 0.000 0.292 326 G C -1.243 173.600 174.900 -0.095 0.000 1.450 326 G CA -0.655 44.380 45.100 -0.107 0.000 0.837 326 G HN 0.465 nan 8.290 nan 0.000 0.505 327 V N 1.078 120.955 119.914 -0.062 0.000 2.521 327 V HA 0.351 4.476 4.120 0.008 0.000 0.286 327 V C 1.102 177.214 176.094 0.029 0.000 1.034 327 V CA -0.074 62.230 62.300 0.006 0.000 1.045 327 V CB 1.230 33.099 31.823 0.078 0.000 0.974 327 V HN 0.718 nan 8.190 nan 0.000 0.480 328 S N 4.948 120.667 115.700 0.032 0.000 2.528 328 S HA 0.235 4.709 4.470 0.008 0.000 0.277 328 S C 1.222 175.892 174.600 0.117 0.000 1.297 328 S CA -0.646 57.619 58.200 0.110 0.000 1.052 328 S CB 0.339 63.642 63.200 0.173 0.000 0.917 328 S HN 0.667 nan 8.310 nan 0.000 0.492 329 R N 2.776 123.367 120.500 0.150 0.000 2.275 329 R HA 0.136 4.481 4.340 0.008 0.000 0.199 329 R C -0.589 175.618 176.300 -0.156 0.000 0.989 329 R CA 0.664 56.763 56.100 -0.002 0.000 1.016 329 R CB -0.100 30.233 30.300 0.055 0.000 0.918 329 R HN 0.641 nan 8.270 nan 0.000 0.473 330 Y N -0.061 120.377 120.300 0.229 0.000 2.581 330 Y HA 0.152 4.707 4.550 0.010 0.000 0.345 330 Y C 0.186 176.234 175.900 0.247 0.000 1.036 330 Y CA -1.829 56.443 58.100 0.288 0.000 1.042 330 Y CB 1.040 39.656 38.460 0.260 0.000 1.289 330 Y HN 0.008 nan 8.280 nan 0.000 0.471 331 N N -0.900 118.015 118.700 0.357 0.000 2.482 331 N HA 0.079 4.824 4.740 0.008 0.000 0.260 331 N C 0.828 176.312 175.510 -0.042 0.000 1.236 331 N CA 0.357 53.497 53.050 0.149 0.000 0.938 331 N CB 1.092 39.641 38.487 0.104 0.000 1.128 331 N HN 0.647 nan 8.380 nan 0.000 0.448 332 S N 0.426 115.789 115.700 -0.562 0.000 2.374 332 S HA -0.262 4.212 4.470 0.008 0.000 0.227 332 S C 1.058 175.477 174.600 -0.302 0.000 1.037 332 S CA 1.368 59.064 58.200 -0.840 0.000 1.024 332 S CB -0.559 61.736 63.200 -1.509 0.000 0.861 332 S HN 0.671 nan 8.310 nan 0.000 0.456 333 D N 2.229 122.513 120.400 -0.195 0.000 2.144 333 D HA 0.041 4.685 4.640 0.008 0.000 0.200 333 D C 2.326 178.607 176.300 -0.031 0.000 0.978 333 D CA 1.336 55.285 54.000 -0.084 0.000 0.833 333 D CB -0.530 40.241 40.800 -0.049 0.000 0.961 333 D HN 0.573 nan 8.370 nan 0.000 0.470 334 A N 1.080 123.912 122.820 0.020 0.000 1.902 334 A HA -0.128 4.196 4.320 0.008 0.000 0.217 334 A C 2.426 179.990 177.584 -0.033 0.000 1.181 334 A CA 0.839 52.901 52.037 0.042 0.000 0.623 334 A CB -0.786 18.350 19.000 0.227 0.000 0.818 334 A HN 0.176 nan 8.150 nan 0.000 0.443 335 L N -1.039 120.186 121.223 0.003 0.000 2.042 335 L HA -0.213 4.131 4.340 0.008 0.000 0.210 335 L C 2.851 179.710 176.870 -0.017 0.000 1.076 335 L CA 1.527 56.364 54.840 -0.006 0.000 0.749 335 L CB -0.500 41.614 42.059 0.092 0.000 0.893 335 L HN 0.376 nan 8.230 nan 0.000 0.432 336 R N -0.509 119.978 120.500 -0.023 0.000 2.127 336 R HA -0.189 4.155 4.340 0.008 0.000 0.238 336 R C 2.340 178.635 176.300 -0.010 0.000 1.134 336 R CA 1.085 57.176 56.100 -0.015 0.000 0.975 336 R CB -0.229 30.055 30.300 -0.025 0.000 0.865 336 R HN 0.144 nan 8.270 nan 0.000 0.447 337 R N 1.154 121.636 120.500 -0.029 0.000 2.161 337 R HA 0.036 4.380 4.340 0.008 0.000 0.213 337 R C 1.828 178.104 176.300 -0.040 0.000 1.055 337 R CA 0.907 56.984 56.100 -0.039 0.000 0.996 337 R CB 0.094 30.354 30.300 -0.068 0.000 0.901 337 R HN 0.375 nan 8.270 nan 0.000 0.456 338 I N -2.958 117.579 120.570 -0.055 0.000 4.018 338 I HA 0.493 4.667 4.170 0.008 0.000 0.337 338 I C 0.339 176.502 176.117 0.077 0.000 1.327 338 I CA -0.518 60.765 61.300 -0.028 0.000 1.100 338 I CB 0.265 38.139 38.000 -0.211 0.000 1.025 338 I HN -0.099 nan 8.210 nan 0.000 0.396 339 A N 1.852 124.694 122.820 0.036 0.000 2.565 339 A HA 0.379 4.703 4.320 0.008 0.000 0.237 339 A C 1.633 179.171 177.584 -0.077 0.000 1.053 339 A CA 0.857 52.888 52.037 -0.010 0.000 0.755 339 A CB -0.711 18.280 19.000 -0.015 0.000 0.980 339 A HN 1.211 nan 8.150 nan 0.000 0.506 340 G N 1.478 110.194 108.800 -0.139 0.000 2.184 340 G HA2 -0.247 3.717 3.960 0.008 0.000 0.264 340 G HA3 -0.247 3.717 3.960 0.008 0.000 0.264 340 G C 0.147 174.793 174.900 -0.423 0.000 0.975 340 G CA 1.017 45.956 45.100 -0.268 0.000 0.642 340 G HN 1.189 nan 8.290 nan 0.000 0.536 341 H N -0.102 118.852 119.070 -0.193 0.000 2.544 341 H HA 0.660 5.221 4.556 0.007 0.000 0.342 341 H C 0.490 175.668 175.328 -0.250 0.000 1.185 341 H CA -0.786 55.116 56.048 -0.243 0.000 1.264 341 H CB 0.752 30.423 29.762 -0.151 0.000 1.607 341 H HN 0.307 nan 8.280 nan 0.000 0.550 342 H N 0.148 119.277 119.070 0.099 0.000 2.551 342 H HA 0.052 4.613 4.556 0.007 0.000 0.358 342 H C 0.823 176.161 175.328 0.016 0.000 1.151 342 H CA -0.086 55.984 56.048 0.036 0.000 1.374 342 H CB 1.443 31.220 29.762 0.024 0.000 1.473 342 H HN 0.678 nan 8.280 nan 0.000 0.574 343 S N 1.900 117.685 115.700 0.143 0.000 2.400 343 S HA -0.191 4.283 4.470 0.008 0.000 0.232 343 S C 1.859 176.488 174.600 0.049 0.000 1.025 343 S CA 1.219 59.460 58.200 0.069 0.000 0.993 343 S CB 0.013 63.257 63.200 0.072 0.000 0.808 343 S HN 0.536 nan 8.310 nan 0.000 0.478 344 Q N 1.252 121.090 119.800 0.064 0.000 2.234 344 Q HA -0.100 4.245 4.340 0.008 0.000 0.206 344 Q C 1.755 177.763 176.000 0.013 0.000 0.980 344 Q CA 1.288 57.111 55.803 0.033 0.000 0.869 344 Q CB -0.312 28.441 28.738 0.025 0.000 0.912 344 Q HN 0.645 nan 8.270 nan 0.000 0.436 345 E N -0.548 119.662 120.200 0.016 0.000 2.442 345 E HA 0.042 4.396 4.350 0.008 0.000 0.195 345 E C 1.587 178.119 176.600 -0.113 0.000 1.030 345 E CA -0.044 56.330 56.400 -0.044 0.000 0.869 345 E CB 0.057 29.729 29.700 -0.048 0.000 0.857 345 E HN 0.335 nan 8.360 nan 0.000 0.505 346 I N 1.613 122.119 120.570 -0.106 0.000 2.091 346 I HA -0.349 3.825 4.170 0.008 0.000 0.239 346 I C 2.317 178.315 176.117 -0.197 0.000 1.061 346 I CA 1.779 62.974 61.300 -0.176 0.000 1.317 346 I CB -0.285 37.628 38.000 -0.146 0.000 1.031 346 I HN 0.115 nan 8.210 nan 0.000 0.401 347 D N 0.735 121.057 120.400 -0.130 0.000 2.116 347 D HA -0.222 4.423 4.640 0.008 0.000 0.193 347 D C 2.115 178.339 176.300 -0.128 0.000 0.998 347 D CA 1.723 55.649 54.000 -0.124 0.000 0.836 347 D CB 0.012 40.777 40.800 -0.059 0.000 0.951 347 D HN 0.347 nan 8.370 nan 0.000 0.449 348 A N -0.315 122.440 122.820 -0.107 0.000 1.969 348 A HA -0.066 4.258 4.320 0.008 0.000 0.218 348 A C 2.331 179.836 177.584 -0.132 0.000 1.169 348 A CA 0.999 52.977 52.037 -0.099 0.000 0.635 348 A CB -0.618 18.336 19.000 -0.077 0.000 0.810 348 A HN 0.410 nan 8.150 nan 0.000 0.445 349 I N -0.991 119.468 120.570 -0.186 0.000 2.333 349 I HA -0.127 4.047 4.170 0.008 0.000 0.246 349 I C 2.124 178.118 176.117 -0.205 0.000 1.106 349 I CA 0.943 62.113 61.300 -0.217 0.000 1.411 349 I CB -0.075 37.742 38.000 -0.306 0.000 1.082 349 I HN 0.239 nan 8.210 nan 0.000 0.420 350 L N -0.423 120.634 121.223 -0.277 0.000 2.408 350 L HA 0.250 4.594 4.340 0.008 0.000 0.215 350 L C 1.639 178.361 176.870 -0.247 0.000 1.081 350 L CA 0.749 55.372 54.840 -0.361 0.000 0.840 350 L CB -0.102 41.496 42.059 -0.767 0.000 1.002 350 L HN 0.471 nan 8.230 nan 0.000 0.468 351 G N -0.034 108.658 108.800 -0.181 0.000 2.176 351 G HA2 -0.317 3.647 3.960 0.008 0.000 0.253 351 G HA3 -0.317 3.647 3.960 0.008 0.000 0.253 351 G C 0.030 174.968 174.900 0.063 0.000 0.979 351 G CA 0.434 45.518 45.100 -0.028 0.000 0.641 351 G HN 0.465 nan 8.290 nan 0.000 0.530 352 Y N -2.781 117.474 120.300 -0.075 0.000 2.871 352 Y HA 0.826 5.380 4.550 0.006 0.000 0.331 352 Y C -0.882 174.930 175.900 -0.146 0.000 1.378 352 Y CA -1.075 56.945 58.100 -0.134 0.000 1.079 352 Y CB 0.926 39.267 38.460 -0.199 0.000 1.441 352 Y HN 0.364 nan 8.280 nan 0.000 0.446 353 E N 0.869 121.037 120.200 -0.054 0.000 2.388 353 E HA 0.232 4.586 4.350 0.008 0.000 0.289 353 E C -2.437 174.073 176.600 -0.150 0.000 0.944 353 E CA -0.565 55.806 56.400 -0.049 0.000 0.792 353 E CB 1.400 31.100 29.700 0.001 0.000 1.239 353 E HN 0.855 nan 8.360 nan 0.000 0.412 354 Y N 2.805 123.211 120.300 0.177 0.000 2.724 354 Y HA 0.488 5.043 4.550 0.009 0.000 0.370 354 Y C 0.969 176.893 175.900 0.040 0.000 0.978 354 Y CA 0.106 58.174 58.100 -0.052 0.000 1.443 354 Y CB 1.013 39.261 38.460 -0.353 0.000 1.386 354 Y HN 0.817 nan 8.280 nan 0.000 0.557 355 G N 1.899 110.841 108.800 0.238 0.000 2.781 355 G HA2 -0.204 3.760 3.960 0.008 0.000 0.683 355 G HA3 -0.204 3.760 3.960 0.008 0.000 0.683 355 G C -2.154 172.908 174.900 0.270 0.000 1.390 355 G CA -0.817 44.412 45.100 0.216 0.000 0.850 355 G HN 0.230 nan 8.290 nan 0.000 0.557 356 P HA 0.253 nan 4.420 nan 0.000 0.245 356 P C 0.461 177.853 177.300 0.155 0.000 1.212 356 P CA 0.972 64.162 63.100 0.150 0.000 0.774 356 P CB 0.414 32.173 31.700 0.100 0.000 0.999 357 V N -0.685 119.363 119.914 0.224 0.000 2.656 357 V HA 0.658 4.783 4.120 0.008 0.000 0.307 357 V C 1.070 177.337 176.094 0.289 0.000 1.051 357 V CA -0.351 62.060 62.300 0.185 0.000 0.893 357 V CB 1.773 33.670 31.823 0.124 0.000 0.999 357 V HN -0.028 nan 8.190 nan 0.000 0.426 358 A N 5.342 128.291 122.820 0.215 0.000 1.930 358 A HA 0.363 4.687 4.320 0.008 0.000 0.215 358 A C 0.593 178.315 177.584 0.231 0.000 1.176 358 A CA 1.309 53.511 52.037 0.276 0.000 0.632 358 A CB 0.071 19.167 19.000 0.160 0.000 0.819 358 A HN 1.100 nan 8.150 nan 0.000 0.445 359 V N 0.677 120.679 119.914 0.146 0.000 2.567 359 V HA 0.237 4.361 4.120 0.008 0.000 0.298 359 V C -0.869 175.283 176.094 0.096 0.000 1.047 359 V CA -0.836 61.531 62.300 0.110 0.000 0.880 359 V CB 1.413 33.270 31.823 0.057 0.000 1.009 359 V HN 0.532 nan 8.190 nan 0.000 0.429 360 H N 5.015 124.107 119.070 0.037 0.000 2.683 360 H HA 0.204 4.769 4.556 0.015 0.000 0.339 360 H C 1.524 176.850 175.328 -0.003 0.000 1.081 360 H CA 0.180 56.242 56.048 0.024 0.000 1.432 360 H CB 1.340 31.118 29.762 0.027 0.000 1.462 360 H HN 0.790 nan 8.280 nan 0.000 0.557 361 R N 2.770 123.232 120.500 -0.062 0.000 2.153 361 R HA -0.187 4.158 4.340 0.008 0.000 0.252 361 R C 0.504 176.887 176.300 0.138 0.000 1.158 361 R CA 2.094 58.205 56.100 0.020 0.000 0.975 361 R CB -0.117 30.151 30.300 -0.053 0.000 0.871 361 R HN 0.473 nan 8.270 nan 0.000 0.450 362 D N 0.887 121.522 120.400 0.391 0.000 2.264 362 D HA -0.073 4.572 4.640 0.008 0.000 0.208 362 D C 0.218 176.537 176.300 0.032 0.000 0.966 362 D CA 1.040 55.127 54.000 0.146 0.000 0.864 362 D CB -0.071 40.739 40.800 0.017 0.000 0.933 362 D HN 0.393 nan 8.370 nan 0.000 0.499 363 D N 0.014 120.440 120.400 0.044 0.000 2.772 363 D HA 0.134 4.779 4.640 0.008 0.000 0.272 363 D C 0.053 176.290 176.300 -0.105 0.000 1.314 363 D CA -0.068 53.914 54.000 -0.030 0.000 0.835 363 D CB 0.686 41.503 40.800 0.028 0.000 1.080 363 D HN 0.173 nan 8.370 nan 0.000 0.482 364 M N 1.086 120.614 119.600 -0.120 0.000 2.326 364 M HA 0.413 4.897 4.480 0.008 0.000 0.292 364 M C -1.926 174.245 176.300 -0.215 0.000 1.081 364 M CA -0.561 54.651 55.300 -0.147 0.000 0.919 364 M CB 2.430 34.986 32.600 -0.073 0.000 1.634 364 M HN -0.216 nan 8.290 nan 0.000 0.451 365 I N 3.834 124.234 120.570 -0.284 0.000 2.389 365 I HA 0.350 4.524 4.170 0.008 0.000 0.288 365 I C 0.407 176.385 176.117 -0.231 0.000 0.999 365 I CA -0.614 60.483 61.300 -0.339 0.000 1.129 365 I CB 2.211 39.829 38.000 -0.637 0.000 1.288 365 I HN 0.706 nan 8.210 nan 0.000 0.444 366 T N 3.621 118.082 114.554 -0.154 0.000 2.874 366 T HA 0.770 5.124 4.350 0.008 0.000 0.281 366 T C -0.165 174.484 174.700 -0.086 0.000 0.994 366 T CA -0.466 61.576 62.100 -0.097 0.000 1.015 366 T CB 2.287 71.119 68.868 -0.059 0.000 1.028 366 T HN 0.769 nan 8.240 nan 0.000 0.523 367 R N 0.000 120.464 120.500 -0.060 0.000 2.786 367 R HA 0.000 4.345 4.340 0.008 0.000 0.208 367 R CA 0.000 56.081 56.100 -0.032 0.000 0.921 367 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 367 R HN 0.000 nan 8.270 nan 0.000 0.535