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 3d5v_1_A DATA FIRST_RESID 25 DATA SEQUENCE EIPDVLVDPR TMKRYMRGRF LGKGGFAKCY EITDMDTKEV FAGKVVPKSM DATA SEQUENCE LXXXHQKEKM STEIAIHKSL DNPHVVGFHG FFEDDDFVYV VLEICRRRSL DATA SEQUENCE LELHKRRKAV TEPEARYFMR QTIQGVQYLH NNRVIHRDLK LGNLFLNDDM DATA SEQUENCE DVKIGDFGLA TKIEXXXXXX XXXXXXXXXX XXXXXXXXXH SFEVDIWSLG DATA SEQUENCE CILYTLLVGK PPFETSCLKE TYIRIKKNEY SVPRHINPVA SALIRRMLHA DATA SEQUENCE DPTLRPSVAE LLTDEFFTSG YAPMRLPTSC LTVPPRFS 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 25 E HA 0.000 nan 4.350 nan 0.000 0.291 25 E C 0.000 176.725 176.600 0.209 0.000 1.382 25 E CA 0.000 56.510 56.400 0.183 0.000 0.976 25 E CB 0.000 29.760 29.700 0.100 0.000 0.812 26 I N 5.117 125.664 120.570 -0.039 0.000 2.416 26 I HA 0.324 4.494 4.170 -0.000 0.000 0.288 26 I C -1.811 174.256 176.117 -0.084 0.000 1.051 26 I CA -1.784 59.378 61.300 -0.229 0.000 1.375 26 I CB 0.594 38.287 38.000 -0.512 0.000 1.407 26 I HN 0.395 nan 8.210 nan 0.000 0.516 27 P HA -0.013 nan 4.420 nan 0.000 0.266 27 P C 0.032 177.292 177.300 -0.067 0.000 1.193 27 P CA -0.029 63.074 63.100 0.005 0.000 0.770 27 P CB 0.615 32.343 31.700 0.047 0.000 0.836 28 D N 0.244 120.614 120.400 -0.050 0.000 2.117 28 D HA -0.046 4.594 4.640 -0.000 0.000 0.198 28 D C 0.401 176.670 176.300 -0.052 0.000 0.982 28 D CA 1.392 55.356 54.000 -0.059 0.000 0.828 28 D CB 0.061 40.840 40.800 -0.035 0.000 0.967 28 D HN 0.095 nan 8.370 nan 0.000 0.464 29 V N 2.158 122.047 119.914 -0.042 0.000 2.370 29 V HA 0.255 4.375 4.120 -0.000 0.000 0.283 29 V C 0.070 176.130 176.094 -0.056 0.000 1.023 29 V CA -0.581 61.695 62.300 -0.041 0.000 0.857 29 V CB 1.794 33.591 31.823 -0.044 0.000 0.985 29 V HN -0.030 nan 8.190 nan 0.000 0.443 30 L N 6.511 127.706 121.223 -0.047 0.000 2.257 30 L HA 0.672 5.012 4.340 -0.000 0.000 0.290 30 L C -0.142 176.699 176.870 -0.049 0.000 1.044 30 L CA -0.632 54.161 54.840 -0.079 0.000 0.810 30 L CB 1.351 43.340 42.059 -0.116 0.000 1.193 30 L HN 0.571 nan 8.230 nan 0.000 0.425 31 V N -1.174 118.668 119.914 -0.120 0.000 2.815 31 V HA 0.662 4.782 4.120 -0.000 0.000 0.314 31 V C -0.969 174.845 176.094 -0.467 0.000 1.064 31 V CA -0.648 61.490 62.300 -0.270 0.000 0.952 31 V CB 2.363 34.086 31.823 -0.167 0.000 1.020 31 V HN 0.628 nan 8.190 nan 0.000 0.439 32 D N 2.368 122.406 120.400 -0.603 0.000 2.505 32 D HA 0.584 5.224 4.640 -0.000 0.000 0.249 32 D C -2.065 174.065 176.300 -0.283 0.000 1.082 32 D CA -2.172 51.444 54.000 -0.640 0.000 0.839 32 D CB 2.705 42.978 40.800 -0.878 0.000 1.317 32 D HN 0.299 nan 8.370 nan 0.000 0.497 33 P HA -0.056 nan 4.420 nan 0.000 0.218 33 P C 1.145 178.386 177.300 -0.097 0.000 1.149 33 P CA 0.868 63.912 63.100 -0.093 0.000 0.817 33 P CB 0.504 32.179 31.700 -0.042 0.000 0.785 34 R N -0.087 120.347 120.500 -0.110 0.000 2.082 34 R HA -0.072 4.268 4.340 -0.000 0.000 0.218 34 R C 2.305 178.550 176.300 -0.091 0.000 1.171 34 R CA 2.533 58.583 56.100 -0.082 0.000 0.914 34 R CB -1.506 28.753 30.300 -0.068 0.000 0.806 34 R HN 0.163 nan 8.270 nan 0.000 0.453 35 T N -1.321 113.166 114.554 -0.113 0.000 3.035 35 T HA -0.029 4.321 4.350 -0.000 0.000 0.268 35 T C 1.088 175.700 174.700 -0.146 0.000 1.109 35 T CA 0.991 63.028 62.100 -0.105 0.000 1.119 35 T CB -0.060 68.756 68.868 -0.086 0.000 0.900 35 T HN 0.352 nan 8.240 nan 0.000 0.503 36 M N 0.422 119.907 119.600 -0.193 0.000 2.503 36 M HA -0.157 4.323 4.480 -0.000 0.000 0.199 36 M C -0.432 175.719 176.300 -0.248 0.000 0.466 36 M CA 0.818 55.996 55.300 -0.203 0.000 0.510 36 M CB -1.583 30.936 32.600 -0.136 0.000 1.858 36 M HN 0.519 nan 8.290 nan 0.000 0.799 37 K N 0.448 120.640 120.400 -0.348 0.000 2.118 37 K HA 0.628 4.948 4.320 -0.000 0.000 0.264 37 K C 0.741 176.972 176.600 -0.613 0.000 1.000 37 K CA -0.115 55.885 56.287 -0.479 0.000 0.929 37 K CB 0.798 32.937 32.500 -0.602 0.000 1.021 37 K HN 0.391 nan 8.250 nan 0.000 0.463 38 R N 2.479 122.648 120.500 -0.553 0.000 2.265 38 R HA 0.293 4.633 4.340 -0.000 0.000 0.328 38 R C -1.260 174.766 176.300 -0.457 0.000 0.969 38 R CA -0.454 55.398 56.100 -0.413 0.000 0.832 38 R CB -0.156 30.009 30.300 -0.224 0.000 1.139 38 R HN 0.632 nan 8.270 nan 0.000 0.457 39 Y N 2.047 122.304 120.300 -0.072 0.000 2.369 39 Y HA 0.348 4.898 4.550 -0.000 0.000 0.337 39 Y C 0.772 176.654 175.900 -0.030 0.000 0.961 39 Y CA -0.678 57.410 58.100 -0.019 0.000 1.186 39 Y CB 2.063 40.535 38.460 0.021 0.000 1.139 39 Y HN 0.652 nan 8.280 nan 0.000 0.494 40 M N 5.408 125.078 119.600 0.116 0.000 2.194 40 M HA 0.206 4.686 4.480 -0.000 0.000 0.347 40 M C 0.092 176.427 176.300 0.059 0.000 1.439 40 M CA -0.206 55.126 55.300 0.053 0.000 1.131 40 M CB 0.251 32.870 32.600 0.032 0.000 1.733 40 M HN 0.693 nan 8.290 nan 0.000 0.467 41 R N 3.914 124.416 120.500 0.004 0.000 2.421 41 R HA 0.301 4.641 4.340 -0.000 0.000 0.305 41 R C 0.080 176.381 176.300 0.002 0.000 1.039 41 R CA 0.373 56.452 56.100 -0.035 0.000 1.003 41 R CB 0.416 30.598 30.300 -0.197 0.000 0.959 41 R HN 0.944 nan 8.270 nan 0.000 0.427 42 G N 3.316 112.166 108.800 0.083 0.000 3.407 42 G HA2 0.139 4.099 3.960 -0.000 0.000 0.187 42 G HA3 0.139 4.099 3.960 -0.000 0.000 0.187 42 G C -0.852 174.176 174.900 0.213 0.000 1.262 42 G CA -0.702 44.465 45.100 0.112 0.000 0.808 42 G HN 0.601 nan 8.290 nan 0.000 0.687 43 R N 0.046 120.650 120.500 0.174 0.000 2.502 43 R HA 0.096 4.436 4.340 -0.000 0.000 0.292 43 R C -0.463 175.983 176.300 0.242 0.000 0.998 43 R CA -0.355 55.857 56.100 0.187 0.000 1.056 43 R CB -0.167 30.194 30.300 0.101 0.000 0.939 43 R HN 0.292 nan 8.270 nan 0.000 0.411 44 F N 5.279 125.288 119.950 0.099 0.000 2.572 44 F HA 0.021 4.548 4.527 -0.000 0.000 0.370 44 F C 0.377 176.095 175.800 -0.138 0.000 1.103 44 F CA 0.204 58.129 58.000 -0.125 0.000 1.286 44 F CB 0.597 39.530 39.000 -0.112 0.000 1.105 44 F HN 0.540 nan 8.300 nan 0.000 0.583 45 L N 4.484 125.124 121.223 -0.972 0.000 2.717 45 L HA 0.476 4.816 4.340 -0.000 0.000 0.239 45 L C 0.706 177.081 176.870 -0.824 0.000 1.086 45 L CA 0.352 54.795 54.840 -0.662 0.000 0.897 45 L CB 0.188 42.012 42.059 -0.390 0.000 1.214 45 L HN 0.897 nan 8.230 nan 0.000 0.508 46 G N 0.938 108.850 108.800 -1.480 0.000 2.333 46 G HA2 0.059 4.019 3.960 -0.000 0.000 0.330 46 G HA3 0.059 4.019 3.960 -0.000 0.000 0.330 46 G C -1.701 172.909 174.900 -0.484 0.000 1.465 46 G CA -0.939 43.648 45.100 -0.855 0.000 0.996 46 G HN 0.025 nan 8.290 nan 0.000 0.655 47 K N -0.540 119.815 120.400 -0.074 0.000 2.182 47 K HA 0.741 5.061 4.320 -0.000 0.000 0.262 47 K C 0.189 176.804 176.600 0.025 0.000 0.957 47 K CA -0.549 55.761 56.287 0.039 0.000 0.842 47 K CB 2.492 35.083 32.500 0.151 0.000 1.099 47 K HN 1.173 nan 8.250 nan 0.000 0.438 48 G N 1.380 110.199 108.800 0.031 0.000 3.749 48 G HA2 0.476 4.436 3.960 -0.000 0.000 0.339 48 G HA3 0.476 4.436 3.960 -0.000 0.000 0.339 48 G C 0.608 175.542 174.900 0.056 0.000 1.513 48 G CA -0.182 44.947 45.100 0.049 0.000 1.035 48 G HN 0.964 nan 8.290 nan 0.000 0.480 49 G N 0.652 109.485 108.800 0.055 0.000 4.610 49 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.323 49 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.323 49 G C 1.360 176.293 174.900 0.056 0.000 1.377 49 G CA 1.427 46.559 45.100 0.052 0.000 1.023 49 G HN 1.619 nan 8.290 nan 0.000 0.755 50 F N 1.229 121.213 119.950 0.057 0.000 2.712 50 F HA 0.831 5.358 4.527 -0.000 0.000 0.297 50 F C 1.771 177.615 175.800 0.074 0.000 1.114 50 F CA 1.222 59.259 58.000 0.062 0.000 1.305 50 F CB -0.302 nan 39.000 nan 0.000 1.086 50 F HN 1.492 nan 8.300 nan 0.000 0.599 51 A N 0.747 123.606 122.820 0.065 0.000 2.293 51 A HA 0.629 4.949 4.320 -0.000 0.000 0.302 51 A C -0.115 177.507 177.584 0.063 0.000 1.119 51 A CA -0.499 51.576 52.037 0.063 0.000 0.823 51 A CB 0.313 19.339 19.000 0.044 0.000 1.097 51 A HN 0.462 nan 8.150 nan 0.000 0.491 52 K N 0.858 121.304 120.400 0.077 0.000 2.502 52 K HA 0.438 4.758 4.320 -0.000 0.000 0.254 52 K C -1.558 175.031 176.600 -0.017 0.000 0.947 52 K CA -0.336 55.993 56.287 0.071 0.000 0.834 52 K CB 1.668 34.294 32.500 0.211 0.000 1.112 52 K HN 0.671 nan 8.250 nan 0.000 0.427 53 C N 2.787 121.938 119.300 -0.249 0.000 2.350 53 C HA 0.527 4.987 4.460 -0.000 0.000 0.348 53 C C -0.553 174.142 174.990 -0.493 0.000 1.260 53 C CA -0.721 58.142 59.018 -0.257 0.000 1.966 53 C CB -0.711 26.877 27.740 -0.254 0.000 2.380 53 C HN 0.689 nan 8.230 nan 0.000 0.535 54 Y N 0.113 120.371 120.300 -0.071 0.000 2.512 54 Y HA 0.385 4.935 4.550 -0.000 0.000 0.348 54 Y C 0.122 176.001 175.900 -0.034 0.000 0.990 54 Y CA -0.775 57.310 58.100 -0.026 0.000 1.033 54 Y CB 0.998 39.486 38.460 0.046 0.000 1.259 54 Y HN 0.649 nan 8.280 nan 0.000 0.461 55 E N 4.294 124.575 120.200 0.136 0.000 2.166 55 E HA 0.325 4.675 4.350 -0.000 0.000 0.279 55 E C -0.993 175.675 176.600 0.113 0.000 1.095 55 E CA -0.253 56.195 56.400 0.081 0.000 0.888 55 E CB 0.191 29.919 29.700 0.046 0.000 1.041 55 E HN 0.567 nan 8.360 nan 0.000 0.414 56 I N 1.380 122.014 120.570 0.107 0.000 2.525 56 I HA 0.514 4.684 4.170 -0.000 0.000 0.301 56 I C -0.595 175.632 176.117 0.183 0.000 0.992 56 I CA -0.757 60.624 61.300 0.135 0.000 1.162 56 I CB 2.224 40.288 38.000 0.107 0.000 1.332 56 I HN 0.153 nan 8.210 nan 0.000 0.458 57 T N 3.242 117.915 114.554 0.197 0.000 2.792 57 T HA 0.186 4.536 4.350 -0.000 0.000 0.280 57 T C -0.562 174.297 174.700 0.266 0.000 0.990 57 T CA -0.299 61.916 62.100 0.191 0.000 0.960 57 T CB 1.096 70.016 68.868 0.087 0.000 0.939 57 T HN 0.640 nan 8.240 nan 0.000 0.439 58 D N 3.154 123.756 120.400 0.337 0.000 2.389 58 D HA 0.048 4.688 4.640 -0.000 0.000 0.263 58 D C 1.040 177.358 176.300 0.030 0.000 1.255 58 D CA 0.086 54.193 54.000 0.178 0.000 0.914 58 D CB 0.704 41.661 40.800 0.262 0.000 1.116 58 D HN 0.512 nan 8.370 nan 0.000 0.502 59 M N 2.513 122.080 119.600 -0.056 0.000 2.549 59 M HA -0.130 4.350 4.480 -0.000 0.000 0.260 59 M C 1.165 177.434 176.300 -0.052 0.000 1.076 59 M CA 0.799 56.069 55.300 -0.049 0.000 1.090 59 M CB 0.082 32.639 32.600 -0.071 0.000 1.418 59 M HN 0.320 nan 8.290 nan 0.000 0.486 60 D N -0.239 120.121 120.400 -0.067 0.000 2.355 60 D HA -0.073 4.567 4.640 -0.000 0.000 0.233 60 D C 1.941 178.230 176.300 -0.019 0.000 0.997 60 D CA 1.827 55.797 54.000 -0.051 0.000 0.920 60 D CB 0.049 40.804 40.800 -0.075 0.000 1.063 60 D HN 0.235 nan 8.370 nan 0.000 0.465 61 T N -2.814 111.741 114.554 0.003 0.000 3.067 61 T HA 0.157 4.507 4.350 -0.000 0.000 0.257 61 T C 0.797 175.508 174.700 0.019 0.000 1.105 61 T CA 0.412 62.525 62.100 0.022 0.000 1.104 61 T CB 0.044 68.945 68.868 0.055 0.000 0.925 61 T HN 0.054 nan 8.240 nan 0.000 0.498 62 K N 0.670 121.084 120.400 0.024 0.000 3.281 62 K HA -0.147 4.173 4.320 -0.000 0.000 0.295 62 K C -0.064 176.527 176.600 -0.016 0.000 1.233 62 K CA 0.828 57.122 56.287 0.011 0.000 0.866 62 K CB -2.048 30.450 32.500 -0.004 0.000 1.265 62 K HN 0.792 nan 8.250 nan 0.000 0.482 63 E N 0.449 120.643 120.200 -0.011 0.000 2.313 63 E HA 0.287 4.637 4.350 -0.000 0.000 0.276 63 E C -0.549 175.870 176.600 -0.302 0.000 1.031 63 E CA -0.557 55.738 56.400 -0.175 0.000 0.857 63 E CB 0.803 30.393 29.700 -0.183 0.000 1.040 63 E HN 0.068 nan 8.360 nan 0.000 0.408 64 V N 5.623 125.268 119.914 -0.449 0.000 2.465 64 V HA 0.346 4.466 4.120 -0.000 0.000 0.279 64 V C -0.385 175.319 176.094 -0.651 0.000 1.045 64 V CA -0.142 61.950 62.300 -0.347 0.000 0.938 64 V CB 0.275 31.986 31.823 -0.188 0.000 0.986 64 V HN 0.544 nan 8.190 nan 0.000 0.467 65 F N 1.501 121.401 119.950 -0.084 0.000 2.654 65 F HA 0.806 5.333 4.527 0.000 0.000 0.334 65 F C 0.328 176.060 175.800 -0.114 0.000 1.078 65 F CA -1.028 56.885 58.000 -0.144 0.000 0.986 65 F CB 1.688 40.550 39.000 -0.230 0.000 1.362 65 F HN 0.460 nan 8.300 nan 0.000 0.498 66 A N 0.597 123.472 122.820 0.093 0.000 2.273 66 A HA 0.626 4.945 4.320 -0.000 0.000 0.320 66 A C -0.120 177.442 177.584 -0.038 0.000 1.358 66 A CA -0.460 51.574 52.037 -0.004 0.000 0.910 66 A CB -0.262 18.698 19.000 -0.067 0.000 1.159 66 A HN 0.883 nan 8.150 nan 0.000 0.526 67 G N 1.885 110.678 108.800 -0.010 0.000 2.356 67 G HA2 0.423 4.383 3.960 -0.000 0.000 0.300 67 G HA3 0.423 4.383 3.960 -0.000 0.000 0.300 67 G C -0.064 174.850 174.900 0.024 0.000 1.107 67 G CA -0.428 44.658 45.100 -0.023 0.000 0.960 67 G HN 0.741 nan 8.290 nan 0.000 0.418 68 K N 2.775 123.157 120.400 -0.029 0.000 2.285 68 K HA 0.393 4.713 4.320 -0.000 0.000 0.286 68 K C -0.587 176.025 176.600 0.019 0.000 1.072 68 K CA -0.460 55.821 56.287 -0.009 0.000 0.913 68 K CB 0.896 33.373 32.500 -0.038 0.000 1.067 68 K HN 0.203 nan 8.250 nan 0.000 0.479 69 V N 5.703 125.653 119.914 0.060 0.000 2.328 69 V HA 0.226 4.346 4.120 -0.000 0.000 0.278 69 V C -0.602 175.499 176.094 0.012 0.000 1.021 69 V CA -0.887 61.415 62.300 0.002 0.000 0.838 69 V CB 1.232 33.069 31.823 0.023 0.000 0.999 69 V HN 0.556 nan 8.190 nan 0.000 0.447 70 V N 8.489 128.397 119.914 -0.010 0.000 2.409 70 V HA 0.653 4.773 4.120 -0.000 0.000 0.291 70 V C -2.232 173.940 176.094 0.129 0.000 1.020 70 V CA -2.173 60.164 62.300 0.062 0.000 0.848 70 V CB 2.393 34.235 31.823 0.032 0.000 0.990 70 V HN 0.741 nan 8.190 nan 0.000 0.430 71 P HA 0.275 nan 4.420 nan 0.000 0.274 71 P C -0.265 177.022 177.300 -0.021 0.000 1.231 71 P CA -0.314 62.880 63.100 0.158 0.000 0.790 71 P CB 0.912 32.732 31.700 0.201 0.000 0.951 72 K N 0.591 120.905 120.400 -0.143 0.000 2.505 72 K HA 0.060 4.380 4.320 -0.000 0.000 0.192 72 K C 1.677 178.232 176.600 -0.075 0.000 1.025 72 K CA 0.333 56.560 56.287 -0.101 0.000 1.086 72 K CB -0.181 32.244 32.500 -0.125 0.000 0.840 72 K HN 0.355 nan 8.250 nan 0.000 0.514 73 S N 0.710 116.369 115.700 -0.068 0.000 2.383 73 S HA -0.050 4.420 4.470 -0.000 0.000 0.227 73 S C 1.297 175.891 174.600 -0.011 0.000 1.026 73 S CA 0.942 59.121 58.200 -0.035 0.000 0.981 73 S CB 0.051 63.242 63.200 -0.015 0.000 0.818 73 S HN 0.213 nan 8.310 nan 0.000 0.472 74 M N 0.450 120.050 119.600 0.000 0.000 2.219 74 M HA 0.433 4.913 4.480 -0.000 0.000 0.203 74 M C 0.840 177.141 176.300 0.001 0.000 1.009 74 M CA -0.335 54.970 55.300 0.008 0.000 1.681 74 M CB -1.363 31.250 32.600 0.022 0.000 1.077 74 M HN 0.102 nan 8.290 nan 0.000 0.827 80 Q N 1.280 121.081 119.800 0.001 0.000 2.311 80 Q HA 0.058 4.398 4.340 -0.000 0.000 0.203 80 Q C 2.686 178.688 176.000 0.004 0.000 0.954 80 Q CA 2.670 58.475 55.803 0.004 0.000 0.885 80 Q CB -0.255 28.487 28.738 0.007 0.000 0.963 80 Q HN 1.055 nan 8.270 nan 0.000 0.471 81 K N 0.513 120.916 120.400 0.005 0.000 2.217 81 K HA 0.003 4.323 4.320 -0.000 0.000 0.202 81 K C 1.694 178.296 176.600 0.003 0.000 1.051 81 K CA 1.460 57.752 56.287 0.007 0.000 0.952 81 K CB -0.479 32.027 32.500 0.011 0.000 0.736 81 K HN 0.687 nan 8.250 nan 0.000 0.453 82 E N -0.114 120.085 120.200 -0.001 0.000 2.230 82 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 82 E C 1.594 178.186 176.600 -0.013 0.000 0.987 82 E CA 0.380 56.776 56.400 -0.007 0.000 0.841 82 E CB 0.228 29.924 29.700 -0.007 0.000 0.783 82 E HN 0.335 nan 8.360 nan 0.000 0.481 83 K N 0.377 120.772 120.400 -0.009 0.000 2.057 83 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 83 K C 2.046 178.640 176.600 -0.010 0.000 1.050 83 K CA 0.970 57.252 56.287 -0.008 0.000 0.935 83 K CB -0.290 32.209 32.500 -0.001 0.000 0.715 83 K HN 0.278 nan 8.250 nan 0.000 0.439 84 M N 0.510 120.105 119.600 -0.009 0.000 2.349 84 M HA -0.093 4.387 4.480 -0.000 0.000 0.266 84 M C 2.191 178.456 176.300 -0.058 0.000 1.076 84 M CA 1.010 56.301 55.300 -0.015 0.000 1.126 84 M CB 0.057 32.655 32.600 -0.003 0.000 1.392 84 M HN -0.009 nan 8.290 nan 0.000 0.440 85 S N -0.300 115.364 115.700 -0.060 0.000 2.402 85 S HA -0.116 4.354 4.470 -0.000 0.000 0.229 85 S C 1.577 176.112 174.600 -0.108 0.000 1.021 85 S CA 1.934 60.076 58.200 -0.096 0.000 0.974 85 S CB -0.238 62.935 63.200 -0.044 0.000 0.800 85 S HN 0.598 nan 8.310 nan 0.000 0.484 86 T N 1.325 115.837 114.554 -0.070 0.000 2.857 86 T HA -0.036 4.314 4.350 -0.000 0.000 0.266 86 T C 1.733 176.389 174.700 -0.074 0.000 1.048 86 T CA 1.279 63.338 62.100 -0.067 0.000 1.139 86 T CB -0.326 68.516 68.868 -0.043 0.000 0.874 86 T HN 0.592 nan 8.240 nan 0.000 0.455 87 E N 0.925 121.098 120.200 -0.046 0.000 2.058 87 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 87 E C 2.102 178.671 176.600 -0.051 0.000 0.997 87 E CA 1.113 57.516 56.400 0.004 0.000 0.801 87 E CB -0.247 29.489 29.700 0.061 0.000 0.746 87 E HN 0.488 nan 8.360 nan 0.000 0.450 88 I N 1.040 121.516 120.570 -0.157 0.000 2.226 88 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 88 I C 2.633 178.486 176.117 -0.439 0.000 1.100 88 I CA 0.974 62.062 61.300 -0.353 0.000 1.374 88 I CB -0.345 37.302 38.000 -0.588 0.000 1.057 88 I HN 0.187 nan 8.210 nan 0.000 0.413 89 A N 1.050 123.696 122.820 -0.290 0.000 1.908 89 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 89 A C 2.295 179.740 177.584 -0.231 0.000 1.181 89 A CA 1.665 53.566 52.037 -0.227 0.000 0.627 89 A CB -0.807 18.108 19.000 -0.141 0.000 0.818 89 A HN 0.394 nan 8.150 nan 0.000 0.445 90 I N -1.985 118.456 120.570 -0.215 0.000 2.286 90 I HA -0.202 3.967 4.170 -0.000 0.000 0.245 90 I C 2.458 178.358 176.117 -0.361 0.000 1.104 90 I CA 1.604 62.758 61.300 -0.242 0.000 1.397 90 I CB -0.438 37.444 38.000 -0.198 0.000 1.072 90 I HN 0.518 nan 8.210 nan 0.000 0.417 91 H N 1.601 120.369 119.070 -0.503 0.000 2.357 91 H HA -0.183 4.373 4.556 -0.000 0.000 0.301 91 H C 2.272 177.222 175.328 -0.631 0.000 1.082 91 H CA 1.579 57.285 56.048 -0.570 0.000 1.342 91 H CB 0.218 29.799 29.762 -0.301 0.000 1.389 91 H HN 0.250 nan 8.280 nan 0.000 0.511 92 K N 0.195 120.120 120.400 -0.791 0.000 2.147 92 K HA -0.111 4.209 4.320 -0.000 0.000 0.205 92 K C 2.132 178.607 176.600 -0.208 0.000 1.049 92 K CA 1.717 57.570 56.287 -0.723 0.000 0.936 92 K CB -0.111 31.991 32.500 -0.664 0.000 0.722 92 K HN 0.227 nan 8.250 nan 0.000 0.446 93 S N 0.304 115.898 115.700 -0.175 0.000 2.461 93 S HA 0.040 4.510 4.470 -0.000 0.000 0.228 93 S C 0.610 175.214 174.600 0.007 0.000 1.005 93 S CA -0.200 57.958 58.200 -0.070 0.000 0.942 93 S CB -0.242 62.908 63.200 -0.083 0.000 0.776 93 S HN 0.088 nan 8.310 nan 0.000 0.514 94 L N 2.880 124.104 121.223 0.002 0.000 2.380 94 L HA 0.567 4.906 4.340 -0.000 0.000 0.273 94 L C -0.307 176.639 176.870 0.126 0.000 1.138 94 L CA 0.237 55.160 54.840 0.139 0.000 0.832 94 L CB 0.567 42.641 42.059 0.026 0.000 1.124 94 L HN 0.237 nan 8.230 nan 0.000 0.454 95 D N 3.287 123.754 120.400 0.111 0.000 2.323 95 D HA 0.290 4.930 4.640 -0.000 0.000 0.242 95 D C -1.141 174.958 176.300 -0.334 0.000 1.347 95 D CA -0.275 53.696 54.000 -0.048 0.000 0.988 95 D CB 0.580 41.392 40.800 0.020 0.000 1.314 95 D HN 0.502 nan 8.370 nan 0.000 0.564 96 N N 3.603 122.071 118.700 -0.385 0.000 2.371 96 N HA 0.219 4.959 4.740 -0.000 0.000 0.280 96 N C -2.270 173.086 175.510 -0.256 0.000 1.084 96 N CA -1.562 51.182 53.050 -0.510 0.000 0.892 96 N CB 2.663 40.547 38.487 -1.004 0.000 1.653 96 N HN 0.036 nan 8.380 nan 0.000 0.480 97 P HA -0.082 nan 4.420 nan 0.000 0.226 97 P C 0.191 177.243 177.300 -0.413 0.000 1.146 97 P CA 1.230 64.129 63.100 -0.336 0.000 0.773 97 P CB 0.077 31.509 31.700 -0.447 0.000 0.772 98 H N -1.673 117.376 119.070 -0.035 0.000 2.592 98 H HA 0.314 4.870 4.556 -0.000 0.000 0.279 98 H C 0.231 175.598 175.328 0.065 0.000 1.089 98 H CA -0.115 55.939 56.048 0.011 0.000 1.150 98 H CB 0.904 30.659 29.762 -0.012 0.000 1.575 98 H HN -0.018 nan 8.280 nan 0.000 0.547 99 V N 1.555 121.551 119.914 0.137 0.000 2.680 99 V HA 0.146 4.266 4.120 -0.000 0.000 0.309 99 V C 0.467 176.710 176.094 0.248 0.000 1.052 99 V CA -1.029 61.408 62.300 0.229 0.000 0.908 99 V CB 3.001 34.960 31.823 0.227 0.000 1.001 99 V HN -0.100 nan 8.190 nan 0.000 0.431 100 V N 3.659 123.790 119.914 0.362 0.000 2.475 100 V HA 0.159 4.279 4.120 -0.000 0.000 0.292 100 V C 1.295 177.654 176.094 0.442 0.000 1.003 100 V CA 0.501 63.028 62.300 0.379 0.000 1.120 100 V CB 0.424 32.497 31.823 0.418 0.000 0.937 100 V HN 1.053 nan 8.190 nan 0.000 0.476 101 G N 4.567 113.541 108.800 0.290 0.000 2.340 101 G HA2 0.228 4.188 3.960 -0.000 0.000 0.245 101 G HA3 0.228 4.188 3.960 -0.000 0.000 0.245 101 G C -0.731 174.275 174.900 0.176 0.000 1.294 101 G CA -0.213 45.006 45.100 0.198 0.000 0.896 101 G HN 0.599 nan 8.290 nan 0.000 0.522 102 F N 2.299 122.211 119.950 -0.063 0.000 2.405 102 F HA 0.435 4.962 4.527 0.000 0.000 0.355 102 F C 0.916 176.573 175.800 -0.238 0.000 1.121 102 F CA -0.705 57.210 58.000 -0.141 0.000 1.112 102 F CB 1.449 40.379 39.000 -0.118 0.000 1.126 102 F HN 0.617 nan 8.300 nan 0.000 0.481 103 H N 3.045 121.945 119.070 -0.284 0.000 2.755 103 H HA 0.495 5.051 4.556 -0.000 0.000 0.273 103 H C 0.551 175.765 175.328 -0.191 0.000 1.055 103 H CA 0.310 56.250 56.048 -0.180 0.000 1.191 103 H CB 0.638 30.204 29.762 -0.326 0.000 1.536 103 H HN 0.762 nan 8.280 nan 0.000 0.529 104 G N 0.164 108.801 108.800 -0.271 0.000 2.326 104 G HA2 0.213 4.173 3.960 -0.000 0.000 0.413 104 G HA3 0.213 4.173 3.960 -0.000 0.000 0.413 104 G C -1.545 173.362 174.900 0.011 0.000 1.444 104 G CA -0.704 44.431 45.100 0.059 0.000 1.002 104 G HN 0.240 nan 8.290 nan 0.000 0.649 105 F N -0.040 119.993 119.950 0.139 0.000 2.613 105 F HA 0.933 5.460 4.527 -0.000 0.000 0.310 105 F C -0.836 175.135 175.800 0.286 0.000 1.085 105 F CA -1.541 56.520 58.000 0.102 0.000 0.945 105 F CB 1.901 41.010 39.000 0.181 0.000 1.298 105 F HN 1.144 nan 8.300 nan 0.000 0.455 106 F N 0.138 120.020 119.950 -0.114 0.000 2.745 106 F HA 0.803 5.330 4.527 -0.000 0.000 0.316 106 F C -1.790 174.086 175.800 0.127 0.000 1.155 106 F CA -1.133 56.767 58.000 -0.166 0.000 0.937 106 F CB 1.615 40.580 39.000 -0.059 0.000 1.361 106 F HN 0.777 nan 8.300 nan 0.000 0.472 107 E N -0.309 120.085 120.200 0.323 0.000 2.390 107 E HA 0.544 4.894 4.350 -0.000 0.000 0.277 107 E C -2.091 174.704 176.600 0.325 0.000 0.939 107 E CA -0.965 55.594 56.400 0.265 0.000 0.769 107 E CB 2.835 32.616 29.700 0.135 0.000 1.251 107 E HN 0.644 nan 8.360 nan 0.000 0.450 108 D N 0.648 121.238 120.400 0.317 0.000 2.577 108 D HA 0.208 4.848 4.640 -0.000 0.000 0.248 108 D C 0.162 176.531 176.300 0.115 0.000 1.181 108 D CA -0.402 53.742 54.000 0.240 0.000 1.083 108 D CB 0.037 41.031 40.800 0.323 0.000 1.198 108 D HN 0.318 nan 8.370 nan 0.000 0.626 109 D N -1.167 119.280 120.400 0.078 0.000 2.323 109 D HA 0.003 4.643 4.640 -0.000 0.000 0.209 109 D C 0.425 176.682 176.300 -0.071 0.000 0.973 109 D CA 0.671 54.677 54.000 0.010 0.000 0.874 109 D CB 0.289 41.096 40.800 0.011 0.000 0.930 109 D HN 0.322 nan 8.370 nan 0.000 0.521 110 D N -1.013 119.317 120.400 -0.117 0.000 2.716 110 D HA 0.073 4.712 4.640 -0.000 0.000 0.273 110 D C 0.217 176.106 176.300 -0.685 0.000 1.024 110 D CA 0.374 54.113 54.000 -0.435 0.000 0.944 110 D CB 0.752 41.240 40.800 -0.520 0.000 1.186 110 D HN 0.078 nan 8.370 nan 0.000 0.485 111 F N 0.559 120.434 119.950 -0.125 0.000 2.577 111 F HA 0.422 4.949 4.527 0.000 0.000 0.318 111 F C -0.010 175.449 175.800 -0.568 0.000 1.065 111 F CA -1.136 56.635 58.000 -0.381 0.000 0.929 111 F CB 1.916 40.564 39.000 -0.587 0.000 1.237 111 F HN -0.420 nan 8.300 nan 0.000 0.468 112 V N 2.359 122.087 119.914 -0.309 0.000 2.394 112 V HA 0.342 4.462 4.120 -0.000 0.000 0.282 112 V C -1.103 174.711 176.094 -0.467 0.000 1.031 112 V CA -0.901 61.233 62.300 -0.276 0.000 0.881 112 V CB 0.861 32.663 31.823 -0.034 0.000 0.982 112 V HN 0.521 nan 8.190 nan 0.000 0.451 113 Y N 3.178 123.336 120.300 -0.237 0.000 2.352 113 Y HA 0.667 5.217 4.550 0.000 0.000 0.339 113 Y C -0.016 175.619 175.900 -0.441 0.000 0.992 113 Y CA -0.990 56.824 58.100 -0.476 0.000 1.100 113 Y CB 1.891 39.752 38.460 -0.998 0.000 1.192 113 Y HN 0.329 nan 8.280 nan 0.000 0.458 114 V N 4.447 124.268 119.914 -0.154 0.000 2.444 114 V HA 0.373 4.493 4.120 -0.000 0.000 0.294 114 V C -0.594 175.321 176.094 -0.298 0.000 1.022 114 V CA -0.987 61.203 62.300 -0.183 0.000 0.850 114 V CB 1.613 33.377 31.823 -0.098 0.000 0.992 114 V HN 0.547 nan 8.190 nan 0.000 0.426 115 V N 7.141 126.799 119.914 -0.427 0.000 2.364 115 V HA 0.502 4.622 4.120 -0.000 0.000 0.272 115 V C -0.006 175.827 176.094 -0.436 0.000 1.036 115 V CA -0.134 61.892 62.300 -0.457 0.000 0.880 115 V CB 0.996 32.453 31.823 -0.610 0.000 0.991 115 V HN 0.633 nan 8.190 nan 0.000 0.460 116 L N 2.672 123.771 121.223 -0.205 0.000 2.257 116 L HA 0.589 4.929 4.340 -0.000 0.000 0.257 116 L C 0.264 177.251 176.870 0.195 0.000 1.033 116 L CA -0.831 53.984 54.840 -0.041 0.000 0.835 116 L CB 1.968 43.970 42.059 -0.095 0.000 1.398 116 L HN 0.549 nan 8.230 nan 0.000 0.429 117 E N 0.975 121.335 120.200 0.266 0.000 2.384 117 E HA 0.097 4.447 4.350 -0.000 0.000 0.266 117 E C -0.908 175.735 176.600 0.072 0.000 1.012 117 E CA -0.461 56.078 56.400 0.231 0.000 0.901 117 E CB 1.179 31.034 29.700 0.258 0.000 0.967 117 E HN 0.329 nan 8.360 nan 0.000 0.435 118 I N 5.145 125.721 120.570 0.009 0.000 2.396 118 I HA 0.062 4.232 4.170 -0.000 0.000 0.289 118 I C -1.047 175.058 176.117 -0.020 0.000 1.056 118 I CA -0.180 61.098 61.300 -0.036 0.000 1.365 118 I CB 0.119 38.074 38.000 -0.077 0.000 1.407 118 I HN 0.476 nan 8.210 nan 0.000 0.509 119 C N 7.878 127.157 119.300 -0.036 0.000 2.301 119 C HA 0.391 4.851 4.460 -0.000 0.000 0.313 119 C C 1.517 176.512 174.990 0.008 0.000 1.121 119 C CA -0.646 58.378 59.018 0.011 0.000 1.507 119 C CB -0.221 27.544 27.740 0.041 0.000 1.975 119 C HN 0.800 nan 8.230 nan 0.000 0.425 120 R N 0.880 121.389 120.500 0.016 0.000 2.307 120 R HA 0.049 4.389 4.340 -0.000 0.000 0.199 120 R C 1.062 177.380 176.300 0.029 0.000 1.000 120 R CA 0.565 56.670 56.100 0.008 0.000 1.023 120 R CB 0.145 30.447 30.300 0.004 0.000 0.908 120 R HN 0.512 nan 8.270 nan 0.000 0.473 121 R N 1.100 121.635 120.500 0.059 0.000 2.791 121 R HA 0.206 4.546 4.340 -0.000 0.000 0.357 121 R C 0.050 176.402 176.300 0.087 0.000 1.173 121 R CA -0.327 55.814 56.100 0.069 0.000 1.060 121 R CB 0.153 30.504 30.300 0.084 0.000 1.406 121 R HN 0.052 nan 8.270 nan 0.000 0.580 122 R N -0.032 120.524 120.500 0.094 0.000 3.815 122 R HA -0.270 4.070 4.340 -0.000 0.000 0.470 122 R C 0.421 176.840 176.300 0.199 0.000 0.241 122 R CA 1.921 58.099 56.100 0.130 0.000 1.481 122 R CB -1.578 28.763 30.300 0.068 0.000 0.988 122 R HN 0.533 nan 8.270 nan 0.000 0.570 123 S N -2.072 113.679 115.700 0.086 0.000 2.740 123 S HA 0.611 5.081 4.470 -0.000 0.000 0.300 123 S C 0.337 174.874 174.600 -0.105 0.000 1.147 123 S CA -0.838 57.332 58.200 -0.050 0.000 0.871 123 S CB 1.471 64.520 63.200 -0.253 0.000 1.173 123 S HN 0.349 nan 8.310 nan 0.000 0.510 124 L N 0.478 121.582 121.223 -0.199 0.000 2.362 124 L HA 0.179 4.519 4.340 -0.000 0.000 0.219 124 L C 2.026 178.812 176.870 -0.139 0.000 1.134 124 L CA 0.996 55.691 54.840 -0.242 0.000 0.807 124 L CB -1.354 40.501 42.059 -0.339 0.000 0.927 124 L HN 0.820 nan 8.230 nan 0.000 0.447 125 L N -0.734 120.423 121.223 -0.110 0.000 2.056 125 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 125 L C 2.266 179.154 176.870 0.031 0.000 1.078 125 L CA 1.548 56.373 54.840 -0.025 0.000 0.749 125 L CB -0.366 41.664 42.059 -0.049 0.000 0.901 125 L HN 0.169 nan 8.230 nan 0.000 0.433 126 E N -0.493 119.705 120.200 -0.004 0.000 2.150 126 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 126 E C 2.113 178.710 176.600 -0.005 0.000 0.985 126 E CA 1.286 57.687 56.400 0.002 0.000 0.814 126 E CB -0.391 29.313 29.700 0.007 0.000 0.752 126 E HN 0.523 nan 8.360 nan 0.000 0.466 127 L N 0.416 121.629 121.223 -0.016 0.000 2.027 127 L HA -0.195 4.145 4.340 -0.000 0.000 0.206 127 L C 2.581 179.452 176.870 0.000 0.000 1.074 127 L CA 1.669 56.498 54.840 -0.018 0.000 0.745 127 L CB -0.266 41.752 42.059 -0.070 0.000 0.898 127 L HN 0.329 nan 8.230 nan 0.000 0.433 128 H N 0.376 119.401 119.070 -0.074 0.000 2.352 128 H HA -0.224 4.332 4.556 -0.000 0.000 0.299 128 H C 2.008 177.318 175.328 -0.030 0.000 1.097 128 H CA 2.106 58.123 56.048 -0.052 0.000 1.311 128 H CB 0.124 29.848 29.762 -0.064 0.000 1.377 128 H HN 0.365 nan 8.280 nan 0.000 0.504 129 K N -0.137 120.127 120.400 -0.227 0.000 2.097 129 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 129 K C 2.517 179.012 176.600 -0.176 0.000 1.049 129 K CA 1.297 57.435 56.287 -0.248 0.000 0.933 129 K CB 0.075 32.529 32.500 -0.077 0.000 0.717 129 K HN 0.084 nan 8.250 nan 0.000 0.442 130 R N 0.624 121.060 120.500 -0.106 0.000 2.127 130 R HA 0.072 4.412 4.340 -0.000 0.000 0.217 130 R C 1.775 178.034 176.300 -0.068 0.000 1.074 130 R CA 1.136 57.195 56.100 -0.068 0.000 0.991 130 R CB 0.252 30.531 30.300 -0.034 0.000 0.895 130 R HN -0.039 nan 8.270 nan 0.000 0.450 131 R N -0.225 120.230 120.500 -0.075 0.000 2.225 131 R HA 0.224 4.564 4.340 -0.000 0.000 0.194 131 R C 0.326 176.591 176.300 -0.059 0.000 0.957 131 R CA 0.046 56.120 56.100 -0.043 0.000 1.042 131 R CB 0.056 30.358 30.300 0.004 0.000 1.004 131 R HN -0.034 nan 8.270 nan 0.000 0.509 132 K N -0.243 120.077 120.400 -0.134 0.000 1.882 132 K HA -0.236 4.084 4.320 -0.000 0.000 0.199 132 K C -0.189 176.423 176.600 0.019 0.000 1.562 132 K CA 1.639 57.856 56.287 -0.118 0.000 0.515 132 K CB -1.552 30.896 32.500 -0.086 0.000 0.682 132 K HN 0.337 nan 8.250 nan 0.000 0.843 133 A N 0.839 123.679 122.820 0.032 0.000 2.545 133 A HA 0.374 4.694 4.320 -0.000 0.000 0.253 133 A C 0.488 178.107 177.584 0.058 0.000 1.074 133 A CA 0.265 52.333 52.037 0.052 0.000 0.760 133 A CB -0.801 18.217 19.000 0.030 0.000 1.005 133 A HN 0.835 nan 8.150 nan 0.000 0.506 134 V N 1.697 121.665 119.914 0.090 0.000 3.170 134 V HA 0.747 4.867 4.120 -0.000 0.000 0.309 134 V C 0.681 176.842 176.094 0.111 0.000 1.071 134 V CA -0.179 62.190 62.300 0.113 0.000 1.063 134 V CB 0.826 32.761 31.823 0.186 0.000 1.123 134 V HN 1.117 nan 8.190 nan 0.000 0.464 135 T N -1.395 113.229 114.554 0.116 0.000 2.898 135 T HA 0.206 4.556 4.350 -0.000 0.000 0.301 135 T C 0.869 175.660 174.700 0.152 0.000 1.049 135 T CA 0.646 62.820 62.100 0.123 0.000 1.095 135 T CB 0.886 69.833 68.868 0.132 0.000 0.976 135 T HN 0.960 nan 8.240 nan 0.000 0.539 136 E N 1.551 121.836 120.200 0.142 0.000 2.085 136 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 136 E C -0.787 175.870 176.600 0.095 0.000 0.994 136 E CA 1.193 57.682 56.400 0.148 0.000 0.801 136 E CB -0.961 28.817 29.700 0.129 0.000 0.743 136 E HN 0.603 nan 8.360 nan 0.000 0.453 137 P HA -0.144 nan 4.420 nan 0.000 0.218 137 P C 0.510 177.842 177.300 0.054 0.000 1.149 137 P CA 1.305 64.423 63.100 0.030 0.000 0.817 137 P CB 0.031 31.829 31.700 0.163 0.000 0.785 138 E N -0.398 119.886 120.200 0.139 0.000 2.072 138 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 138 E C 2.138 178.852 176.600 0.191 0.000 0.985 138 E CA 1.130 57.584 56.400 0.090 0.000 0.801 138 E CB -0.556 29.250 29.700 0.177 0.000 0.750 138 E HN 0.127 nan 8.360 nan 0.000 0.452 139 A N 1.545 124.536 122.820 0.284 0.000 1.902 139 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 139 A C 2.048 179.834 177.584 0.336 0.000 1.181 139 A CA 1.325 53.578 52.037 0.361 0.000 0.623 139 A CB -0.422 18.772 19.000 0.324 0.000 0.818 139 A HN 0.079 nan 8.150 nan 0.000 0.443 140 R N -2.048 118.552 120.500 0.167 0.000 2.094 140 R HA -0.213 4.127 4.340 -0.000 0.000 0.239 140 R C 2.205 178.627 176.300 0.204 0.000 1.137 140 R CA 1.984 58.114 56.100 0.050 0.000 0.943 140 R CB -0.690 29.452 30.300 -0.263 0.000 0.850 140 R HN 0.729 nan 8.270 nan 0.000 0.433 141 Y N 0.650 120.917 120.300 -0.055 0.000 2.097 141 Y HA -0.270 4.280 4.550 -0.000 0.000 0.282 141 Y C 1.938 177.801 175.900 -0.063 0.000 1.152 141 Y CA 1.660 59.672 58.100 -0.148 0.000 1.136 141 Y CB -0.366 37.885 38.460 -0.349 0.000 0.975 141 Y HN -0.097 nan 8.280 nan 0.000 0.498 142 F N -0.548 119.510 119.950 0.180 0.000 2.146 142 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 142 F C 2.304 178.110 175.800 0.010 0.000 1.096 142 F CA 1.216 59.256 58.000 0.067 0.000 1.275 142 F CB -0.783 38.316 39.000 0.166 0.000 1.008 142 F HN 0.127 nan 8.300 nan 0.000 0.480 143 M N -0.333 119.459 119.600 0.319 0.000 2.099 143 M HA -0.139 4.341 4.480 -0.000 0.000 0.262 143 M C 2.324 178.705 176.300 0.136 0.000 1.067 143 M CA 1.321 56.799 55.300 0.296 0.000 1.124 143 M CB -1.356 31.556 32.600 0.520 0.000 1.353 143 M HN 0.102 nan 8.290 nan 0.000 0.410 144 R N 0.395 120.957 120.500 0.103 0.000 2.096 144 R HA -0.201 4.139 4.340 -0.000 0.000 0.240 144 R C 2.147 178.248 176.300 -0.331 0.000 1.139 144 R CA 1.892 57.835 56.100 -0.262 0.000 0.952 144 R CB -0.161 30.003 30.300 -0.228 0.000 0.854 144 R HN 0.490 nan 8.270 nan 0.000 0.436 145 Q N -0.871 118.722 119.800 -0.345 0.000 2.124 145 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 145 Q C 2.008 177.769 176.000 -0.398 0.000 0.977 145 Q CA 2.052 57.559 55.803 -0.493 0.000 0.850 145 Q CB 0.068 28.589 28.738 -0.361 0.000 0.901 145 Q HN 0.448 nan 8.270 nan 0.000 0.429 146 T N 1.241 115.690 114.554 -0.175 0.000 2.737 146 T HA -0.070 4.280 4.350 -0.000 0.000 0.265 146 T C 1.924 176.546 174.700 -0.130 0.000 1.038 146 T CA 0.878 62.917 62.100 -0.102 0.000 1.144 146 T CB -0.149 68.695 68.868 -0.040 0.000 0.866 146 T HN 0.183 nan 8.240 nan 0.000 0.434 147 I N 1.168 121.649 120.570 -0.149 0.000 2.226 147 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 147 I C 2.775 178.784 176.117 -0.181 0.000 1.100 147 I CA 1.311 62.517 61.300 -0.157 0.000 1.374 147 I CB -0.463 37.432 38.000 -0.174 0.000 1.057 147 I HN 0.269 nan 8.210 nan 0.000 0.413 148 Q N 0.497 120.141 119.800 -0.259 0.000 2.181 148 Q HA -0.163 4.177 4.340 -0.000 0.000 0.205 148 Q C 2.339 178.291 176.000 -0.081 0.000 0.980 148 Q CA 1.556 57.222 55.803 -0.228 0.000 0.862 148 Q CB -0.359 28.125 28.738 -0.424 0.000 0.905 148 Q HN 0.674 nan 8.270 nan 0.000 0.429 149 G N -0.229 108.520 108.800 -0.085 0.000 2.394 149 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.215 149 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.215 149 G C 1.449 176.424 174.900 0.125 0.000 1.165 149 G CA 0.546 45.708 45.100 0.105 0.000 0.784 149 G HN 0.205 nan 8.290 nan 0.000 0.535 150 V N 0.527 120.434 119.914 -0.010 0.000 2.515 150 V HA -0.190 3.930 4.120 -0.000 0.000 0.250 150 V C 2.694 178.668 176.094 -0.200 0.000 1.058 150 V CA 2.048 64.278 62.300 -0.117 0.000 1.064 150 V CB -0.358 31.328 31.823 -0.228 0.000 0.675 150 V HN 0.472 nan 8.190 nan 0.000 0.461 151 Q N -0.521 119.213 119.800 -0.109 0.000 2.061 151 Q HA -0.282 4.058 4.340 -0.000 0.000 0.204 151 Q C 2.259 178.289 176.000 0.050 0.000 0.984 151 Q CA 2.395 58.165 55.803 -0.055 0.000 0.846 151 Q CB -0.334 28.381 28.738 -0.039 0.000 0.902 151 Q HN 0.755 nan 8.270 nan 0.000 0.421 152 Y N 0.782 121.086 120.300 0.007 0.000 2.128 152 Y HA -0.253 4.297 4.550 0.000 0.000 0.284 152 Y C 1.748 177.700 175.900 0.085 0.000 1.154 152 Y CA 1.783 59.912 58.100 0.049 0.000 1.149 152 Y CB -0.250 38.252 38.460 0.071 0.000 0.976 152 Y HN 0.114 nan 8.280 nan 0.000 0.505 153 L N -0.757 120.545 121.223 0.131 0.000 2.017 153 L HA -0.286 4.054 4.340 -0.000 0.000 0.208 153 L C 2.498 179.492 176.870 0.208 0.000 1.073 153 L CA 1.913 56.840 54.840 0.144 0.000 0.745 153 L CB -0.867 41.398 42.059 0.344 0.000 0.894 153 L HN 0.391 nan 8.230 nan 0.000 0.432 154 H N -0.612 118.496 119.070 0.063 0.000 2.389 154 H HA -0.085 4.471 4.556 0.000 0.000 0.299 154 H C 1.942 177.164 175.328 -0.177 0.000 1.081 154 H CA 0.856 56.905 56.048 0.002 0.000 1.345 154 H CB 0.191 29.887 29.762 -0.110 0.000 1.393 154 H HN 0.361 nan 8.280 nan 0.000 0.520 155 N N 0.723 119.401 118.700 -0.037 0.000 2.289 155 N HA -0.105 4.635 4.740 -0.000 0.000 0.184 155 N C 0.842 176.276 175.510 -0.126 0.000 1.016 155 N CA 0.763 53.748 53.050 -0.108 0.000 0.872 155 N CB -0.133 38.297 38.487 -0.094 0.000 0.973 155 N HN 0.394 nan 8.380 nan 0.000 0.433 156 N N 1.158 119.755 118.700 -0.170 0.000 2.276 156 N HA 0.076 4.816 4.740 -0.000 0.000 0.212 156 N C -0.338 175.154 175.510 -0.030 0.000 1.127 156 N CA -0.028 52.924 53.050 -0.164 0.000 0.834 156 N CB 0.496 38.775 38.487 -0.348 0.000 1.014 156 N HN -0.026 nan 8.380 nan 0.000 0.491 157 R N -0.672 119.882 120.500 0.089 0.000 3.758 157 R HA -0.119 4.221 4.340 -0.000 0.000 0.299 157 R C -0.736 175.684 176.300 0.200 0.000 1.182 157 R CA 0.250 56.511 56.100 0.267 0.000 0.809 157 R CB -2.828 27.567 30.300 0.158 0.000 1.249 157 R HN 0.011 nan 8.270 nan 0.000 0.497 158 V N 2.062 122.101 119.914 0.208 0.000 2.394 158 V HA 0.452 4.572 4.120 -0.000 0.000 0.282 158 V C 0.989 177.238 176.094 0.259 0.000 1.031 158 V CA -0.584 61.803 62.300 0.146 0.000 0.881 158 V CB 1.877 33.753 31.823 0.088 0.000 0.982 158 V HN 0.118 nan 8.190 nan 0.000 0.451 159 I N 4.315 124.944 120.570 0.097 0.000 2.339 159 I HA 0.355 4.525 4.170 -0.000 0.000 0.290 159 I C 1.313 177.556 176.117 0.211 0.000 0.994 159 I CA -0.540 60.837 61.300 0.128 0.000 1.191 159 I CB 1.171 39.087 38.000 -0.140 0.000 1.343 159 I HN 0.683 nan 8.210 nan 0.000 0.458 160 H N 6.426 125.632 119.070 0.227 0.000 2.333 160 H HA -0.016 4.540 4.556 -0.000 0.000 0.302 160 H C 1.252 176.633 175.328 0.088 0.000 1.075 160 H CA 1.816 57.964 56.048 0.167 0.000 1.348 160 H CB 0.414 30.234 29.762 0.096 0.000 1.393 160 H HN 0.655 nan 8.280 nan 0.000 0.509 161 R N -0.823 119.830 120.500 0.255 0.000 3.884 161 R HA -0.195 4.145 4.340 -0.000 0.000 0.464 161 R C -0.372 176.020 176.300 0.153 0.000 0.963 161 R CA 1.402 57.587 56.100 0.142 0.000 1.408 161 R CB -1.261 29.073 30.300 0.055 0.000 2.054 161 R HN 0.358 nan 8.270 nan 0.000 0.522 162 D N -0.013 120.581 120.400 0.325 0.000 2.908 162 D HA 0.232 4.872 4.640 -0.000 0.000 0.361 162 D C -0.794 175.626 176.300 0.201 0.000 1.416 162 D CA -0.212 53.927 54.000 0.232 0.000 0.796 162 D CB 0.379 41.259 40.800 0.133 0.000 1.185 162 D HN 0.114 nan 8.370 nan 0.000 0.451 163 L N 1.974 123.230 121.223 0.056 0.000 2.418 163 L HA 0.296 4.636 4.340 -0.000 0.000 0.274 163 L C 0.557 177.358 176.870 -0.116 0.000 1.135 163 L CA 0.390 55.110 54.840 -0.200 0.000 0.870 163 L CB 0.347 42.291 42.059 -0.192 0.000 1.154 163 L HN 0.124 nan 8.230 nan 0.000 0.462 164 K N 2.185 122.484 120.400 -0.169 0.000 2.578 164 K HA 0.356 4.675 4.320 -0.000 0.000 0.287 164 K C 0.241 176.718 176.600 -0.205 0.000 1.010 164 K CA -0.997 55.201 56.287 -0.148 0.000 0.889 164 K CB 1.183 33.623 32.500 -0.100 0.000 1.514 164 K HN 0.212 nan 8.250 nan 0.000 0.424 165 L N 0.855 121.960 121.223 -0.197 0.000 2.129 165 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 165 L C 2.303 179.016 176.870 -0.263 0.000 1.087 165 L CA 2.108 56.814 54.840 -0.223 0.000 0.757 165 L CB -0.739 41.195 42.059 -0.208 0.000 0.896 165 L HN 1.065 nan 8.230 nan 0.000 0.434 166 G N 0.784 109.445 108.800 -0.231 0.000 2.448 166 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.219 166 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.219 166 G C 1.032 175.633 174.900 -0.499 0.000 1.127 166 G CA 1.005 45.953 45.100 -0.253 0.000 0.766 166 G HN 0.636 nan 8.290 nan 0.000 0.552 167 N N -0.474 117.907 118.700 -0.532 0.000 2.234 167 N HA 0.189 4.929 4.740 -0.000 0.000 0.227 167 N C 0.105 175.133 175.510 -0.803 0.000 1.151 167 N CA -0.228 52.330 53.050 -0.819 0.000 0.865 167 N CB 0.006 38.332 38.487 -0.268 0.000 1.066 167 N HN 0.173 nan 8.380 nan 0.000 0.515 168 L N 1.389 122.225 121.223 -0.645 0.000 2.407 168 L HA 0.430 4.770 4.340 -0.000 0.000 0.261 168 L C -0.607 176.063 176.870 -0.334 0.000 1.108 168 L CA -0.764 53.852 54.840 -0.375 0.000 0.995 168 L CB -0.404 41.507 42.059 -0.247 0.000 1.349 168 L HN -0.021 nan 8.230 nan 0.000 0.423 169 F N 2.330 122.283 119.950 0.004 0.000 2.406 169 F HA 0.410 4.937 4.527 -0.000 0.000 0.327 169 F C 0.408 176.241 175.800 0.054 0.000 1.153 169 F CA -0.307 57.708 58.000 0.024 0.000 1.218 169 F CB 0.672 39.697 39.000 0.041 0.000 1.215 169 F HN 0.147 nan 8.300 nan 0.000 0.570 170 L N 2.327 123.709 121.223 0.264 0.000 2.362 170 L HA 0.387 4.727 4.340 -0.000 0.000 0.275 170 L C -0.307 176.666 176.870 0.171 0.000 0.998 170 L CA -1.082 53.881 54.840 0.205 0.000 0.820 170 L CB 1.617 43.782 42.059 0.176 0.000 1.270 170 L HN 0.666 nan 8.230 nan 0.000 0.415 171 N N 0.235 119.028 118.700 0.155 0.000 2.418 171 N HA 0.102 4.842 4.740 -0.000 0.000 0.283 171 N C 0.293 175.861 175.510 0.097 0.000 1.267 171 N CA -0.523 52.591 53.050 0.107 0.000 0.975 171 N CB 0.440 38.981 38.487 0.091 0.000 1.167 171 N HN 0.437 nan 8.380 nan 0.000 0.581 172 D N -1.052 119.387 120.400 0.065 0.000 2.263 172 D HA -0.103 4.537 4.640 -0.000 0.000 0.208 172 D C -0.100 176.239 176.300 0.065 0.000 0.971 172 D CA 1.096 55.129 54.000 0.054 0.000 0.867 172 D CB -0.068 40.750 40.800 0.030 0.000 0.929 172 D HN 0.520 nan 8.370 nan 0.000 0.492 173 D N -0.146 120.303 120.400 0.081 0.000 2.328 173 D HA 0.031 4.671 4.640 -0.000 0.000 0.221 173 D C 1.029 177.409 176.300 0.134 0.000 1.072 173 D CA -0.031 54.023 54.000 0.089 0.000 0.850 173 D CB 0.344 41.194 40.800 0.083 0.000 0.922 173 D HN 0.022 nan 8.370 nan 0.000 0.516 174 M N 0.318 120.018 119.600 0.165 0.000 2.872 174 M HA -0.173 4.307 4.480 -0.000 0.000 0.200 174 M C -1.010 175.524 176.300 0.390 0.000 0.582 174 M CA 0.692 56.147 55.300 0.258 0.000 0.706 174 M CB -1.838 30.876 32.600 0.190 0.000 2.560 174 M HN -0.027 nan 8.290 nan 0.000 0.476 175 D N 0.863 121.436 120.400 0.289 0.000 2.304 175 D HA 0.442 5.082 4.640 -0.000 0.000 0.250 175 D C 0.299 176.754 176.300 0.258 0.000 1.107 175 D CA -0.170 53.991 54.000 0.268 0.000 0.885 175 D CB 1.464 42.365 40.800 0.169 0.000 1.192 175 D HN 0.005 nan 8.370 nan 0.000 0.436 176 V N 3.819 123.885 119.914 0.253 0.000 2.555 176 V HA 0.111 4.231 4.120 -0.000 0.000 0.286 176 V C 0.515 176.736 176.094 0.212 0.000 1.044 176 V CA -0.016 62.417 62.300 0.221 0.000 1.026 176 V CB 0.637 32.565 31.823 0.176 0.000 0.981 176 V HN 0.293 nan 8.190 nan 0.000 0.480 177 K N 5.741 126.269 120.400 0.214 0.000 2.604 177 K HA 0.510 4.830 4.320 -0.000 0.000 0.247 177 K C -0.773 175.988 176.600 0.269 0.000 0.956 177 K CA -0.451 55.981 56.287 0.242 0.000 0.896 177 K CB 2.201 34.855 32.500 0.257 0.000 1.131 177 K HN 0.506 nan 8.250 nan 0.000 0.440 178 I N 1.921 122.613 120.570 0.202 0.000 2.533 178 I HA 0.161 4.331 4.170 -0.000 0.000 0.284 178 I C 1.056 177.298 176.117 0.209 0.000 1.109 178 I CA 0.304 61.670 61.300 0.110 0.000 1.412 178 I CB 0.739 38.764 38.000 0.041 0.000 1.396 178 I HN 0.629 nan 8.210 nan 0.000 0.543 179 G N 2.785 111.696 108.800 0.185 0.000 3.022 179 G HA2 0.470 4.430 3.960 -0.000 0.000 0.284 179 G HA3 0.470 4.430 3.960 -0.000 0.000 0.284 179 G C -1.180 173.748 174.900 0.047 0.000 1.375 179 G CA -0.574 44.696 45.100 0.284 0.000 0.902 179 G HN 0.536 nan 8.290 nan 0.000 0.538 180 D N -1.309 119.206 120.400 0.192 0.000 3.357 180 D HA -0.149 4.491 4.640 -0.000 0.000 0.238 180 D C -0.110 176.068 176.300 -0.204 0.000 1.126 180 D CA 0.555 54.622 54.000 0.112 0.000 0.984 180 D CB -0.926 39.976 40.800 0.169 0.000 0.925 180 D HN 0.303 nan 8.370 nan 0.000 0.414 181 F N -0.336 119.623 119.950 0.015 0.000 2.660 181 F HA 0.322 4.849 4.527 -0.000 0.000 0.297 181 F C 2.221 177.952 175.800 -0.116 0.000 1.132 181 F CA 0.058 57.948 58.000 -0.184 0.000 1.372 181 F CB 0.494 39.401 39.000 -0.154 0.000 1.003 181 F HN 0.375 nan 8.300 nan 0.000 0.524 182 G N -0.109 108.719 108.800 0.046 0.000 2.509 182 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.218 182 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.218 182 G C 1.336 176.236 174.900 -0.000 0.000 1.124 182 G CA 0.575 45.699 45.100 0.039 0.000 0.776 182 G HN 0.431 nan 8.290 nan 0.000 0.547 183 L N 0.133 121.327 121.223 -0.048 0.000 2.858 183 L HA 0.415 4.755 4.340 -0.000 0.000 0.251 183 L C 1.382 178.224 176.870 -0.047 0.000 1.149 183 L CA -0.515 54.300 54.840 -0.041 0.000 0.955 183 L CB 0.428 42.467 42.059 -0.033 0.000 1.289 183 L HN 0.173 nan 8.230 nan 0.000 0.542 184 A N 0.058 122.844 122.820 -0.057 0.000 2.386 184 A HA 0.476 4.796 4.320 -0.000 0.000 0.248 184 A C 0.137 177.723 177.584 0.003 0.000 1.082 184 A CA 0.383 52.417 52.037 -0.006 0.000 0.789 184 A CB 0.639 19.712 19.000 0.121 0.000 1.025 184 A HN 0.083 nan 8.150 nan 0.000 0.490 185 T N 0.111 114.664 114.554 -0.003 0.000 2.906 185 T HA 0.566 4.916 4.350 -0.000 0.000 0.295 185 T C -0.923 173.742 174.700 -0.058 0.000 1.075 185 T CA -0.676 61.401 62.100 -0.039 0.000 1.005 185 T CB 1.049 69.883 68.868 -0.057 0.000 1.136 185 T HN 0.699 nan 8.240 nan 0.000 0.498 186 K N 2.977 123.335 120.400 -0.071 0.000 2.345 186 K HA 0.651 4.971 4.320 -0.000 0.000 0.255 186 K C -0.580 175.970 176.600 -0.083 0.000 0.934 186 K CA -0.919 55.327 56.287 -0.068 0.000 0.801 186 K CB 0.806 33.272 32.500 -0.057 0.000 1.137 186 K HN 0.601 nan 8.250 nan 0.000 0.424 187 I N 0.919 121.438 120.570 -0.085 0.000 2.577 187 I HA 0.501 4.671 4.170 -0.000 0.000 0.305 187 I C -0.188 175.913 176.117 -0.027 0.000 0.986 187 I CA -0.190 61.062 61.300 -0.080 0.000 1.189 187 I CB 1.462 39.384 38.000 -0.130 0.000 1.355 187 I HN 0.583 nan 8.210 nan 0.000 0.476 215 S N -0.245 115.420 115.700 -0.057 0.000 4.341 215 S HA 0.404 4.873 4.470 -0.000 0.000 0.220 215 S C 0.347 174.818 174.600 -0.215 0.000 1.133 215 S CA -0.287 57.775 58.200 -0.230 0.000 1.679 215 S CB -0.001 63.107 63.200 -0.154 0.000 1.237 215 S HN 0.373 nan 8.310 nan 0.000 0.744 216 F N 2.765 122.656 119.950 -0.098 0.000 2.407 216 F HA 0.128 4.655 4.527 -0.000 0.000 0.299 216 F C 2.358 178.166 175.800 0.013 0.000 1.097 216 F CA 0.992 58.860 58.000 -0.220 0.000 1.422 216 F CB -0.010 38.725 39.000 -0.441 0.000 1.067 216 F HN 0.509 nan 8.300 nan 0.000 0.539 217 E N 1.189 121.521 120.200 0.221 0.000 2.482 217 E HA -0.084 4.266 4.350 -0.000 0.000 0.196 217 E C 1.977 178.710 176.600 0.221 0.000 1.047 217 E CA 1.224 57.758 56.400 0.224 0.000 0.869 217 E CB -1.023 28.781 29.700 0.174 0.000 0.836 217 E HN 0.442 nan 8.360 nan 0.000 0.520 218 V N -0.728 119.291 119.914 0.176 0.000 2.548 218 V HA -0.172 3.948 4.120 -0.000 0.000 0.249 218 V C 1.553 177.797 176.094 0.249 0.000 1.055 218 V CA 1.770 64.161 62.300 0.152 0.000 1.065 218 V CB -0.421 31.425 31.823 0.037 0.000 0.681 218 V HN -0.120 nan 8.190 nan 0.000 0.462 219 D N 0.901 121.466 120.400 0.276 0.000 2.144 219 D HA -0.049 4.591 4.640 -0.000 0.000 0.200 219 D C 2.176 178.614 176.300 0.230 0.000 0.978 219 D CA 1.403 55.571 54.000 0.281 0.000 0.833 219 D CB -0.153 40.901 40.800 0.424 0.000 0.961 219 D HN 0.414 nan 8.370 nan 0.000 0.470 220 I N 0.415 121.145 120.570 0.266 0.000 2.226 220 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 220 I C 2.394 178.623 176.117 0.186 0.000 1.100 220 I CA 0.720 62.140 61.300 0.201 0.000 1.374 220 I CB -1.263 36.864 38.000 0.213 0.000 1.057 220 I HN 0.307 nan 8.210 nan 0.000 0.413 221 W N 2.522 123.857 121.300 0.059 0.000 2.335 221 W HA -0.235 4.425 4.660 0.000 0.000 0.311 221 W C 2.435 178.955 176.519 0.002 0.000 1.213 221 W CA 1.949 59.308 57.345 0.023 0.000 1.274 221 W CB -0.467 28.996 29.460 0.004 0.000 1.148 221 W HN 0.094 nan 8.180 nan 0.000 0.498 222 S N 1.572 117.373 115.700 0.168 0.000 2.382 222 S HA -0.182 4.288 4.470 -0.000 0.000 0.228 222 S C 1.958 176.505 174.600 -0.089 0.000 1.027 222 S CA 1.651 59.868 58.200 0.029 0.000 0.991 222 S CB -0.698 62.570 63.200 0.113 0.000 0.823 222 S HN 0.278 nan 8.310 nan 0.000 0.469 223 L N 0.998 122.194 121.223 -0.043 0.000 2.141 223 L HA -0.041 4.299 4.340 -0.000 0.000 0.209 223 L C 2.675 179.488 176.870 -0.096 0.000 1.094 223 L CA 1.014 55.823 54.840 -0.052 0.000 0.763 223 L CB -0.893 41.164 42.059 -0.004 0.000 0.908 223 L HN 0.416 nan 8.230 nan 0.000 0.437 224 G N -0.995 107.709 108.800 -0.161 0.000 2.408 224 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 224 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 224 G C 1.581 176.305 174.900 -0.293 0.000 1.150 224 G CA 0.833 45.793 45.100 -0.233 0.000 0.776 224 G HN 0.396 nan 8.290 nan 0.000 0.542 225 C N 0.289 119.365 119.300 -0.373 0.000 2.446 225 C HA 0.111 4.571 4.460 -0.000 0.000 0.277 225 C C 2.808 177.699 174.990 -0.165 0.000 1.275 225 C CA 0.271 59.099 59.018 -0.318 0.000 1.727 225 C CB -0.942 26.616 27.740 -0.303 0.000 2.010 225 C HN 0.465 nan 8.230 nan 0.000 0.486 226 I N 0.572 121.057 120.570 -0.143 0.000 2.179 226 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 226 I C 2.498 178.574 176.117 -0.068 0.000 1.088 226 I CA 1.304 62.538 61.300 -0.109 0.000 1.357 226 I CB -0.521 37.419 38.000 -0.099 0.000 1.051 226 I HN 0.256 nan 8.210 nan 0.000 0.409 227 L N 0.067 121.252 121.223 -0.063 0.000 2.046 227 L HA -0.266 4.074 4.340 -0.000 0.000 0.208 227 L C 2.449 179.274 176.870 -0.075 0.000 1.077 227 L CA 1.842 56.642 54.840 -0.068 0.000 0.747 227 L CB -0.925 41.057 42.059 -0.128 0.000 0.896 227 L HN 0.252 nan 8.230 nan 0.000 0.432 228 Y N 0.031 120.209 120.300 -0.203 0.000 2.114 228 Y HA -0.301 4.249 4.550 -0.000 0.000 0.284 228 Y C 2.404 178.218 175.900 -0.143 0.000 1.143 228 Y CA 2.570 60.552 58.100 -0.197 0.000 1.135 228 Y CB -0.498 37.798 38.460 -0.273 0.000 0.980 228 Y HN 0.230 nan 8.280 nan 0.000 0.499 229 T N 1.381 116.010 114.554 0.126 0.000 2.720 229 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 229 T C 1.943 176.639 174.700 -0.007 0.000 1.037 229 T CA 1.789 63.907 62.100 0.028 0.000 1.144 229 T CB -0.565 68.211 68.868 -0.154 0.000 0.864 229 T HN 0.317 nan 8.240 nan 0.000 0.444 230 L N 0.077 121.291 121.223 -0.014 0.000 2.046 230 L HA -0.014 4.325 4.340 -0.000 0.000 0.208 230 L C 2.416 179.311 176.870 0.043 0.000 1.077 230 L CA 1.196 56.063 54.840 0.044 0.000 0.747 230 L CB -0.453 41.651 42.059 0.075 0.000 0.896 230 L HN 0.251 nan 8.230 nan 0.000 0.432 231 L N -1.647 119.557 121.223 -0.032 0.000 2.249 231 L HA -0.052 4.288 4.340 -0.000 0.000 0.207 231 L C 2.178 178.989 176.870 -0.098 0.000 1.090 231 L CA 0.233 55.041 54.840 -0.053 0.000 0.802 231 L CB -0.007 41.988 42.059 -0.107 0.000 0.947 231 L HN 0.034 nan 8.230 nan 0.000 0.453 232 V N -0.872 118.922 119.914 -0.200 0.000 2.685 232 V HA 0.211 4.331 4.120 -0.000 0.000 0.244 232 V C 1.673 177.743 176.094 -0.040 0.000 1.054 232 V CA 1.240 63.409 62.300 -0.218 0.000 1.076 232 V CB 0.113 31.578 31.823 -0.597 0.000 0.725 232 V HN 0.612 nan 8.190 nan 0.000 0.467 233 G N 1.043 109.864 108.800 0.035 0.000 2.179 233 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.220 233 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.220 233 G C 0.176 175.217 174.900 0.236 0.000 0.990 233 G CA 0.256 45.433 45.100 0.129 0.000 0.646 233 G HN 0.692 nan 8.290 nan 0.000 0.517 234 K N -0.609 119.908 120.400 0.196 0.000 2.532 234 K HA 0.664 4.984 4.320 -0.000 0.000 0.265 234 K C -3.528 173.183 176.600 0.185 0.000 0.948 234 K CA -2.233 54.177 56.287 0.206 0.000 0.842 234 K CB 2.723 35.313 32.500 0.149 0.000 1.392 234 K HN -0.032 nan 8.250 nan 0.000 0.436 235 P HA 0.074 nan 4.420 nan 0.000 0.269 235 P C -1.960 175.227 177.300 -0.188 0.000 1.209 235 P CA -1.135 61.939 63.100 -0.044 0.000 0.776 235 P CB 0.244 31.909 31.700 -0.060 0.000 0.876 236 P HA -0.062 nan 4.420 nan 0.000 0.221 236 P C 0.467 177.194 177.300 -0.954 0.000 1.150 236 P CA 1.596 63.898 63.100 -1.331 0.000 0.800 236 P CB 0.004 30.488 31.700 -2.027 0.000 0.787 237 F N -1.307 118.494 119.950 -0.248 0.000 2.699 237 F HA 0.296 4.823 4.527 -0.000 0.000 0.295 237 F C 1.064 176.813 175.800 -0.084 0.000 1.052 237 F CA -0.431 57.502 58.000 -0.112 0.000 1.239 237 F CB -0.657 38.309 39.000 -0.057 0.000 1.018 237 F HN -0.246 nan 8.300 nan 0.000 0.627 238 E N 1.407 121.652 120.200 0.076 0.000 2.415 238 E HA 0.276 4.626 4.350 -0.000 0.000 0.263 238 E C -0.377 176.225 176.600 0.003 0.000 0.995 238 E CA 0.548 56.958 56.400 0.017 0.000 0.915 238 E CB 0.440 30.137 29.700 -0.006 0.000 0.951 238 E HN 0.118 nan 8.360 nan 0.000 0.449 239 T N 1.388 115.934 114.554 -0.013 0.000 2.838 239 T HA 0.187 4.537 4.350 -0.000 0.000 0.292 239 T C 1.080 175.769 174.700 -0.019 0.000 1.113 239 T CA -0.236 61.859 62.100 -0.008 0.000 1.008 239 T CB 1.174 70.042 68.868 0.000 0.000 1.259 239 T HN 0.420 nan 8.240 nan 0.000 0.520 240 S N -0.536 115.159 115.700 -0.009 0.000 2.370 240 S HA -0.107 4.363 4.470 -0.000 0.000 0.226 240 S C 1.216 175.806 174.600 -0.017 0.000 1.033 240 S CA 0.432 58.627 58.200 -0.009 0.000 1.011 240 S CB -0.761 62.439 63.200 0.000 0.000 0.852 240 S HN 0.812 nan 8.310 nan 0.000 0.457 241 C N 2.195 121.484 119.300 -0.018 0.000 2.394 241 C HA 0.534 4.994 4.460 -0.000 0.000 0.362 241 C C 1.793 176.748 174.990 -0.059 0.000 1.268 241 C CA -0.995 58.011 59.018 -0.020 0.000 1.828 241 C CB -1.166 26.572 27.740 -0.004 0.000 2.442 241 C HN 0.667 nan 8.230 nan 0.000 0.549 242 L N 4.622 125.802 121.223 -0.072 0.000 2.093 242 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 242 L C 2.487 179.247 176.870 -0.184 0.000 1.085 242 L CA 1.188 55.915 54.840 -0.189 0.000 0.755 242 L CB -0.399 41.601 42.059 -0.099 0.000 0.904 242 L HN 0.699 nan 8.230 nan 0.000 0.435 243 K N 0.018 120.434 120.400 0.026 0.000 2.057 243 K HA -0.223 4.097 4.320 -0.000 0.000 0.207 243 K C 1.993 178.640 176.600 0.078 0.000 1.049 243 K CA 1.336 57.701 56.287 0.130 0.000 0.931 243 K CB -0.195 32.362 32.500 0.095 0.000 0.714 243 K HN 0.188 nan 8.250 nan 0.000 0.440 244 E N 0.909 121.121 120.200 0.020 0.000 2.106 244 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 244 E C 1.700 178.307 176.600 0.013 0.000 0.984 244 E CA 1.648 58.062 56.400 0.023 0.000 0.806 244 E CB -0.231 29.479 29.700 0.017 0.000 0.750 244 E HN 0.183 nan 8.360 nan 0.000 0.458 245 T N -0.194 114.318 114.554 -0.069 0.000 2.684 245 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 245 T C 1.476 176.124 174.700 -0.087 0.000 1.036 245 T CA 1.748 63.785 62.100 -0.105 0.000 1.148 245 T CB -0.615 68.102 68.868 -0.253 0.000 0.863 245 T HN 0.325 nan 8.240 nan 0.000 0.436 246 Y N 0.756 121.055 120.300 -0.002 0.000 2.224 246 Y HA -0.034 4.516 4.550 -0.000 0.000 0.289 246 Y C 2.331 178.205 175.900 -0.044 0.000 1.146 246 Y CA 0.459 58.532 58.100 -0.044 0.000 1.182 246 Y CB -0.462 37.970 38.460 -0.046 0.000 0.983 246 Y HN 0.165 nan 8.280 nan 0.000 0.524 247 I N -0.140 120.511 120.570 0.136 0.000 2.226 247 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 247 I C 2.360 178.526 176.117 0.082 0.000 1.100 247 I CA 1.353 62.703 61.300 0.084 0.000 1.374 247 I CB -0.354 37.688 38.000 0.071 0.000 1.057 247 I HN 0.130 nan 8.210 nan 0.000 0.413 248 R N 0.599 121.166 120.500 0.112 0.000 2.081 248 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 248 R C 2.307 178.719 176.300 0.186 0.000 1.131 248 R CA 1.442 57.666 56.100 0.207 0.000 0.960 248 R CB -0.344 30.139 30.300 0.305 0.000 0.856 248 R HN 0.340 nan 8.270 nan 0.000 0.436 249 I N 0.793 121.331 120.570 -0.053 0.000 2.179 249 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 249 I C 2.123 178.138 176.117 -0.171 0.000 1.088 249 I CA 1.476 62.564 61.300 -0.353 0.000 1.357 249 I CB -0.207 37.588 38.000 -0.342 0.000 1.051 249 I HN 0.097 nan 8.210 nan 0.000 0.409 250 K N 0.727 121.076 120.400 -0.085 0.000 2.063 250 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 250 K C 1.841 178.432 176.600 -0.014 0.000 1.048 250 K CA 1.173 57.419 56.287 -0.068 0.000 0.928 250 K CB -0.031 32.446 32.500 -0.038 0.000 0.713 250 K HN 0.139 nan 8.250 nan 0.000 0.442 251 K N 0.483 120.906 120.400 0.039 0.000 2.487 251 K HA -0.028 4.292 4.320 -0.000 0.000 0.192 251 K C 0.150 176.824 176.600 0.123 0.000 1.027 251 K CA 0.146 56.473 56.287 0.067 0.000 1.054 251 K CB -0.324 32.218 32.500 0.070 0.000 0.824 251 K HN 0.300 nan 8.250 nan 0.000 0.510 252 N N 2.085 120.901 118.700 0.194 0.000 2.740 252 N HA -0.175 4.565 4.740 -0.000 0.000 0.248 252 N C -1.314 174.485 175.510 0.481 0.000 1.062 252 N CA 0.294 53.584 53.050 0.400 0.000 0.704 252 N CB -0.531 38.135 38.487 0.299 0.000 0.968 252 N HN 0.370 nan 8.380 nan 0.000 0.547 253 E N 1.043 121.530 120.200 0.479 0.000 2.046 253 E HA 0.257 4.607 4.350 -0.000 0.000 0.279 253 E C -0.725 176.039 176.600 0.274 0.000 0.989 253 E CA -0.311 56.252 56.400 0.273 0.000 0.798 253 E CB 0.445 30.247 29.700 0.170 0.000 1.086 253 E HN 0.416 nan 8.360 nan 0.000 0.399 254 Y N -0.760 119.480 120.300 -0.099 0.000 2.656 254 Y HA 0.591 5.141 4.550 -0.000 0.000 0.334 254 Y C -1.098 174.688 175.900 -0.190 0.000 1.179 254 Y CA -1.250 56.628 58.100 -0.370 0.000 1.050 254 Y CB 1.476 39.366 38.460 -0.950 0.000 1.308 254 Y HN 0.156 nan 8.280 nan 0.000 0.456 255 S N 1.547 117.186 115.700 -0.102 0.000 2.736 255 S HA 0.636 5.106 4.470 -0.000 0.000 0.285 255 S C -1.735 172.954 174.600 0.148 0.000 1.163 255 S CA -0.631 57.518 58.200 -0.085 0.000 1.025 255 S CB 0.880 64.033 63.200 -0.080 0.000 1.030 255 S HN 0.717 nan 8.310 nan 0.000 0.486 256 V N 6.746 126.743 119.914 0.138 0.000 2.432 256 V HA 0.354 4.474 4.120 -0.000 0.000 0.271 256 V C -1.935 174.096 176.094 -0.105 0.000 1.046 256 V CA -1.541 60.803 62.300 0.074 0.000 0.945 256 V CB 0.344 32.211 31.823 0.072 0.000 0.992 256 V HN 0.701 nan 8.190 nan 0.000 0.471 257 P HA 0.206 nan 4.420 nan 0.000 0.268 257 P C 0.872 177.941 177.300 -0.386 0.000 1.208 257 P CA -0.235 62.659 63.100 -0.343 0.000 0.777 257 P CB 0.612 31.948 31.700 -0.606 0.000 0.875 258 R N 0.945 121.283 120.500 -0.270 0.000 2.115 258 R HA -0.161 4.179 4.340 -0.000 0.000 0.230 258 R C 2.024 178.243 176.300 -0.135 0.000 1.111 258 R CA 1.659 57.669 56.100 -0.151 0.000 0.976 258 R CB -0.700 29.566 30.300 -0.056 0.000 0.870 258 R HN 0.747 nan 8.270 nan 0.000 0.445 259 H N -0.420 118.633 119.070 -0.028 0.000 2.495 259 H HA 0.075 4.631 4.556 -0.000 0.000 0.287 259 H C 0.687 175.999 175.328 -0.028 0.000 1.033 259 H CA 0.044 56.078 56.048 -0.024 0.000 1.307 259 H CB -0.176 29.572 29.762 -0.023 0.000 1.401 259 H HN -0.079 nan 8.280 nan 0.000 0.555 260 I N 2.725 123.186 120.570 -0.182 0.000 2.775 260 I HA -0.135 4.035 4.170 -0.000 0.000 0.290 260 I C 0.588 176.682 176.117 -0.038 0.000 1.203 260 I CA 0.026 61.278 61.300 -0.080 0.000 1.433 260 I CB -0.445 37.432 38.000 -0.204 0.000 1.354 260 I HN 0.415 nan 8.210 nan 0.000 0.579 261 N N 9.588 128.294 118.700 0.009 0.000 2.236 261 N HA -0.079 4.661 4.740 -0.000 0.000 0.274 261 N C -1.685 173.824 175.510 -0.002 0.000 1.339 261 N CA -0.719 52.346 53.050 0.025 0.000 0.845 261 N CB 0.591 39.120 38.487 0.071 0.000 1.091 261 N HN 0.288 nan 8.380 nan 0.000 0.489 262 P HA -0.193 nan 4.420 nan 0.000 0.217 262 P C 1.280 178.581 177.300 0.002 0.000 1.151 262 P CA 0.898 63.995 63.100 -0.004 0.000 0.849 262 P CB 0.250 31.954 31.700 0.006 0.000 0.787 263 V N -0.182 119.748 119.914 0.026 0.000 2.343 263 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 263 V C 2.451 178.551 176.094 0.010 0.000 1.051 263 V CA 2.239 64.567 62.300 0.048 0.000 1.036 263 V CB -1.706 30.172 31.823 0.093 0.000 0.654 263 V HN 0.124 nan 8.190 nan 0.000 0.451 264 A N 0.686 123.487 122.820 -0.031 0.000 1.897 264 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 264 A C 2.554 179.991 177.584 -0.245 0.000 1.181 264 A CA 1.906 53.769 52.037 -0.289 0.000 0.620 264 A CB -0.703 18.120 19.000 -0.295 0.000 0.821 264 A HN 0.651 nan 8.150 nan 0.000 0.443 265 S N 0.366 115.987 115.700 -0.131 0.000 2.383 265 S HA 0.027 4.497 4.470 -0.000 0.000 0.227 265 S C 2.113 176.693 174.600 -0.034 0.000 1.026 265 S CA 1.328 59.478 58.200 -0.084 0.000 0.981 265 S CB -0.689 62.471 63.200 -0.067 0.000 0.818 265 S HN 0.872 nan 8.310 nan 0.000 0.472 266 A N 1.991 124.797 122.820 -0.025 0.000 1.908 266 A HA 0.034 4.354 4.320 -0.000 0.000 0.218 266 A C 2.260 179.851 177.584 0.012 0.000 1.181 266 A CA 1.684 53.727 52.037 0.010 0.000 0.627 266 A CB -0.968 18.043 19.000 0.018 0.000 0.818 266 A HN 0.563 nan 8.150 nan 0.000 0.445 267 L N -0.031 121.171 121.223 -0.036 0.000 2.046 267 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 267 L C 2.209 179.053 176.870 -0.043 0.000 1.077 267 L CA 1.728 56.544 54.840 -0.041 0.000 0.747 267 L CB -0.459 41.529 42.059 -0.119 0.000 0.896 267 L HN 0.440 nan 8.230 nan 0.000 0.432 268 I N -0.711 119.809 120.570 -0.083 0.000 2.226 268 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 268 I C 2.614 178.741 176.117 0.018 0.000 1.100 268 I CA 1.269 62.531 61.300 -0.063 0.000 1.374 268 I CB -0.371 37.599 38.000 -0.049 0.000 1.057 268 I HN 0.244 nan 8.210 nan 0.000 0.413 269 R N 0.365 120.926 120.500 0.102 0.000 2.096 269 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 269 R C 2.427 178.855 176.300 0.213 0.000 1.127 269 R CA 1.170 57.390 56.100 0.199 0.000 0.968 269 R CB -0.271 30.127 30.300 0.163 0.000 0.861 269 R HN 0.407 nan 8.270 nan 0.000 0.440 270 R N 0.051 120.648 120.500 0.163 0.000 2.075 270 R HA 0.036 4.375 4.340 -0.000 0.000 0.226 270 R C 2.275 178.681 176.300 0.176 0.000 1.114 270 R CA 1.173 57.384 56.100 0.185 0.000 0.972 270 R CB -0.129 30.238 30.300 0.112 0.000 0.869 270 R HN 0.199 nan 8.270 nan 0.000 0.437 271 M N 0.430 120.092 119.600 0.103 0.000 2.229 271 M HA -0.099 4.381 4.480 -0.000 0.000 0.264 271 M C 1.445 177.802 176.300 0.096 0.000 1.063 271 M CA 1.399 56.747 55.300 0.081 0.000 1.114 271 M CB 0.077 32.677 32.600 0.001 0.000 1.387 271 M HN 0.076 nan 8.290 nan 0.000 0.420 272 L N -0.954 120.291 121.223 0.037 0.000 2.791 272 L HA 0.133 4.473 4.340 -0.000 0.000 0.239 272 L C 0.627 177.712 176.870 0.358 0.000 1.203 272 L CA -0.442 54.387 54.840 -0.018 0.000 1.002 272 L CB -0.544 41.213 42.059 -0.502 0.000 1.295 272 L HN 0.218 nan 8.230 nan 0.000 0.504 273 H N 0.706 119.942 119.070 0.277 0.000 2.928 273 H HA 0.043 4.599 4.556 -0.000 0.000 0.338 273 H C 0.984 176.479 175.328 0.278 0.000 1.047 273 H CA 0.569 56.773 56.048 0.259 0.000 1.435 273 H CB 1.630 31.495 29.762 0.173 0.000 1.428 273 H HN 0.266 nan 8.280 nan 0.000 0.590 274 A N 4.240 127.143 122.820 0.138 0.000 1.908 274 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 274 A C 1.038 178.750 177.584 0.214 0.000 1.181 274 A CA 1.429 53.559 52.037 0.154 0.000 0.627 274 A CB -0.187 18.843 19.000 0.050 0.000 0.818 274 A HN 0.736 nan 8.150 nan 0.000 0.445 275 D N -0.282 120.373 120.400 0.424 0.000 2.344 275 D HA 0.203 4.843 4.640 -0.000 0.000 0.253 275 D C -1.564 174.859 176.300 0.205 0.000 1.255 275 D CA -2.217 51.945 54.000 0.269 0.000 0.894 275 D CB 1.081 42.017 40.800 0.227 0.000 1.067 275 D HN 0.135 nan 8.370 nan 0.000 0.492 276 P HA -0.085 nan 4.420 nan 0.000 0.226 276 P C 0.912 178.263 177.300 0.084 0.000 1.153 276 P CA 0.699 63.867 63.100 0.115 0.000 0.777 276 P CB 0.285 32.029 31.700 0.073 0.000 0.794 277 T N 0.252 114.837 114.554 0.052 0.000 2.942 277 T HA 0.040 4.390 4.350 -0.000 0.000 0.265 277 T C 1.702 176.397 174.700 -0.009 0.000 1.062 277 T CA 0.771 62.886 62.100 0.025 0.000 1.139 277 T CB -0.494 68.383 68.868 0.014 0.000 0.883 277 T HN 0.130 nan 8.240 nan 0.000 0.468 278 L N 0.271 121.453 121.223 -0.069 0.000 2.591 278 L HA 0.196 4.536 4.340 -0.000 0.000 0.228 278 L C 0.990 177.802 176.870 -0.097 0.000 1.133 278 L CA 0.031 54.766 54.840 -0.176 0.000 0.880 278 L CB -0.157 41.599 42.059 -0.506 0.000 1.033 278 L HN 0.022 nan 8.230 nan 0.000 0.450 279 R N 0.851 121.364 120.500 0.022 0.000 2.490 279 R HA 0.227 4.567 4.340 -0.000 0.000 0.280 279 R C -2.181 174.165 176.300 0.076 0.000 1.077 279 R CA -1.755 54.402 56.100 0.095 0.000 1.065 279 R CB 0.126 30.522 30.300 0.160 0.000 1.003 279 R HN -0.143 nan 8.270 nan 0.000 0.470 280 P HA -0.005 nan 4.420 nan 0.000 0.271 280 P C -0.486 176.865 177.300 0.084 0.000 1.218 280 P CA -0.284 62.859 63.100 0.072 0.000 0.780 280 P CB 0.905 32.653 31.700 0.079 0.000 0.901 281 S N 1.124 116.863 115.700 0.065 0.000 2.593 281 S HA 0.046 4.516 4.470 -0.000 0.000 0.269 281 S C 1.304 175.941 174.600 0.061 0.000 1.334 281 S CA -0.550 57.691 58.200 0.068 0.000 1.015 281 S CB 0.543 63.762 63.200 0.031 0.000 0.912 281 S HN 0.264 nan 8.310 nan 0.000 0.541 282 V N 1.917 121.873 119.914 0.070 0.000 2.568 282 V HA -0.141 3.979 4.120 -0.000 0.000 0.253 282 V C 2.567 178.646 176.094 -0.024 0.000 1.072 282 V CA 2.477 64.783 62.300 0.009 0.000 1.084 282 V CB -1.380 30.413 31.823 -0.051 0.000 0.676 282 V HN 1.025 nan 8.190 nan 0.000 0.469 283 A N 0.451 123.262 122.820 -0.015 0.000 1.897 283 A HA -0.176 4.144 4.320 -0.000 0.000 0.215 283 A C 2.080 179.653 177.584 -0.018 0.000 1.181 283 A CA 1.452 53.473 52.037 -0.027 0.000 0.620 283 A CB -0.429 18.557 19.000 -0.024 0.000 0.821 283 A HN 0.813 nan 8.150 nan 0.000 0.443 284 E N -0.575 119.629 120.200 0.006 0.000 2.481 284 E HA 0.002 4.352 4.350 -0.000 0.000 0.195 284 E C 1.424 178.055 176.600 0.051 0.000 1.047 284 E CA 0.177 56.592 56.400 0.025 0.000 0.867 284 E CB -0.187 29.533 29.700 0.033 0.000 0.858 284 E HN 0.339 nan 8.360 nan 0.000 0.513 285 L N 0.947 122.194 121.223 0.041 0.000 2.027 285 L HA -0.142 4.198 4.340 -0.000 0.000 0.206 285 L C 2.197 179.082 176.870 0.024 0.000 1.074 285 L CA 1.268 56.157 54.840 0.082 0.000 0.745 285 L CB -0.573 41.516 42.059 0.049 0.000 0.898 285 L HN 0.253 nan 8.230 nan 0.000 0.433 286 L N -0.655 120.480 121.223 -0.147 0.000 2.131 286 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 286 L C 2.207 179.007 176.870 -0.118 0.000 1.092 286 L CA 2.135 56.784 54.840 -0.319 0.000 0.759 286 L CB -2.077 39.831 42.059 -0.253 0.000 0.903 286 L HN 0.493 nan 8.230 nan 0.000 0.435 287 T N -4.334 110.221 114.554 0.002 0.000 3.144 287 T HA 0.045 4.395 4.350 -0.000 0.000 0.249 287 T C 0.542 175.317 174.700 0.124 0.000 1.089 287 T CA -0.499 61.632 62.100 0.051 0.000 0.989 287 T CB -0.236 68.648 68.868 0.026 0.000 0.992 287 T HN 0.102 nan 8.240 nan 0.000 0.540 288 D N 1.483 122.018 120.400 0.226 0.000 2.382 288 D HA 0.071 4.711 4.640 -0.000 0.000 0.240 288 D C 1.288 177.732 176.300 0.241 0.000 1.146 288 D CA -0.145 54.008 54.000 0.254 0.000 0.897 288 D CB 0.796 41.801 40.800 0.342 0.000 1.197 288 D HN 0.248 nan 8.370 nan 0.000 0.432 289 E N 2.184 122.480 120.200 0.160 0.000 2.171 289 E HA -0.246 4.104 4.350 -0.000 0.000 0.197 289 E C 1.593 178.253 176.600 0.100 0.000 0.997 289 E CA 0.722 57.189 56.400 0.112 0.000 0.810 289 E CB -0.132 29.619 29.700 0.086 0.000 0.738 289 E HN 0.657 nan 8.360 nan 0.000 0.467 290 F N 0.037 119.951 119.950 -0.060 0.000 2.154 290 F HA -0.210 4.317 4.527 0.000 0.000 0.301 290 F C 1.377 176.991 175.800 -0.311 0.000 1.087 290 F CA 1.503 59.364 58.000 -0.233 0.000 1.274 290 F CB -0.233 38.530 39.000 -0.396 0.000 1.009 290 F HN 0.024 nan 8.300 nan 0.000 0.485 291 F N -0.342 119.528 119.950 -0.132 0.000 2.387 291 F HA 0.020 4.547 4.527 -0.000 0.000 0.294 291 F C 2.602 178.303 175.800 -0.166 0.000 1.093 291 F CA 1.231 59.093 58.000 -0.230 0.000 1.420 291 F CB -1.083 37.865 39.000 -0.087 0.000 1.086 291 F HN -0.005 nan 8.300 nan 0.000 0.531 292 T N -4.173 110.429 114.554 0.080 0.000 3.067 292 T HA 0.077 4.427 4.350 -0.000 0.000 0.257 292 T C 1.813 176.511 174.700 -0.004 0.000 1.105 292 T CA 0.942 63.065 62.100 0.038 0.000 1.104 292 T CB -0.129 68.772 68.868 0.055 0.000 0.925 292 T HN 0.034 nan 8.240 nan 0.000 0.498 293 S N 0.916 116.597 115.700 -0.032 0.000 2.346 293 S HA 0.470 4.940 4.470 -0.000 0.000 0.204 293 S C 1.526 176.098 174.600 -0.046 0.000 1.008 293 S CA 0.187 58.370 58.200 -0.029 0.000 0.925 293 S CB -0.809 62.381 63.200 -0.016 0.000 0.903 293 S HN 0.758 nan 8.310 nan 0.000 0.537 294 G N 0.167 108.913 108.800 -0.089 0.000 2.631 294 G HA2 0.273 4.233 3.960 -0.000 0.000 0.271 294 G HA3 0.273 4.233 3.960 -0.000 0.000 0.271 294 G C -0.667 174.205 174.900 -0.045 0.000 1.302 294 G CA -0.343 44.719 45.100 -0.064 0.000 1.002 294 G HN 0.354 nan 8.290 nan 0.000 0.519 295 Y N 0.418 120.634 120.300 -0.141 0.000 2.544 295 Y HA 0.372 4.922 4.550 -0.000 0.000 0.330 295 Y C 0.339 176.127 175.900 -0.187 0.000 1.136 295 Y CA -0.505 57.494 58.100 -0.169 0.000 1.417 295 Y CB 0.341 38.683 38.460 -0.198 0.000 1.229 295 Y HN 0.507 nan 8.280 nan 0.000 0.532 296 A N 9.639 132.037 122.820 -0.704 0.000 2.586 296 A HA 0.455 4.775 4.320 -0.000 0.000 0.320 296 A C -2.725 174.407 177.584 -0.752 0.000 1.281 296 A CA -1.634 50.044 52.037 -0.598 0.000 0.775 296 A CB -0.138 18.702 19.000 -0.268 0.000 1.122 296 A HN 0.611 nan 8.150 nan 0.000 0.470 297 P HA 0.068 nan 4.420 nan 0.000 0.268 297 P C 0.662 177.850 177.300 -0.187 0.000 1.205 297 P CA -0.112 62.603 63.100 -0.641 0.000 0.771 297 P CB 0.714 32.099 31.700 -0.526 0.000 0.858 298 M N 1.006 120.554 119.600 -0.087 0.000 2.506 298 M HA 0.049 4.529 4.480 -0.000 0.000 0.260 298 M C 0.758 177.143 176.300 0.142 0.000 1.104 298 M CA 1.217 56.549 55.300 0.054 0.000 1.112 298 M CB -0.365 32.248 32.600 0.022 0.000 1.401 298 M HN 0.315 nan 8.290 nan 0.000 0.473 299 R N 0.193 120.693 120.500 -0.001 0.000 2.795 299 R HA 0.706 5.046 4.340 -0.000 0.000 0.275 299 R C -1.003 175.115 176.300 -0.304 0.000 0.981 299 R CA -0.593 55.461 56.100 -0.077 0.000 0.917 299 R CB 2.087 32.389 30.300 0.002 0.000 1.202 299 R HN 0.132 nan 8.270 nan 0.000 0.469 300 L N 3.097 124.043 121.223 -0.462 0.000 2.385 300 L HA 0.495 4.835 4.340 -0.000 0.000 0.273 300 L C -2.084 174.687 176.870 -0.165 0.000 0.990 300 L CA -2.021 52.585 54.840 -0.390 0.000 0.821 300 L CB 2.624 44.256 42.059 -0.711 0.000 1.279 300 L HN 0.303 nan 8.230 nan 0.000 0.412 301 P HA 0.093 nan 4.420 nan 0.000 0.274 301 P C 0.604 177.887 177.300 -0.030 0.000 1.237 301 P CA -0.346 62.722 63.100 -0.053 0.000 0.793 301 P CB 0.749 32.412 31.700 -0.062 0.000 0.977 302 T N -2.821 111.732 114.554 -0.002 0.000 3.051 302 T HA -0.126 4.224 4.350 -0.000 0.000 0.269 302 T C 1.609 176.316 174.700 0.012 0.000 1.127 302 T CA 1.227 63.339 62.100 0.021 0.000 1.107 302 T CB -1.075 67.808 68.868 0.026 0.000 0.898 302 T HN 0.482 nan 8.240 nan 0.000 0.517 303 S N 0.550 116.242 115.700 -0.013 0.000 2.442 303 S HA -0.114 4.356 4.470 -0.000 0.000 0.236 303 S C 2.074 176.662 174.600 -0.019 0.000 1.007 303 S CA 0.650 58.836 58.200 -0.024 0.000 0.965 303 S CB -1.387 61.785 63.200 -0.048 0.000 0.773 303 S HN 0.662 nan 8.310 nan 0.000 0.504 304 C N 1.493 120.786 119.300 -0.012 0.000 2.422 304 C HA 0.145 4.605 4.460 -0.000 0.000 0.286 304 C C 2.442 177.474 174.990 0.069 0.000 1.412 304 C CA 0.275 59.307 59.018 0.025 0.000 1.786 304 C CB -1.790 25.982 27.740 0.054 0.000 1.835 304 C HN 0.614 nan 8.230 nan 0.000 0.533 305 L N 0.880 122.138 121.223 0.057 0.000 2.191 305 L HA -0.112 4.228 4.340 -0.000 0.000 0.212 305 L C 2.585 179.468 176.870 0.021 0.000 1.103 305 L CA 2.083 56.951 54.840 0.047 0.000 0.769 305 L CB -0.583 41.501 42.059 0.040 0.000 0.908 305 L HN 0.595 nan 8.230 nan 0.000 0.438 306 T N -4.745 109.815 114.554 0.009 0.000 3.028 306 T HA 0.246 4.596 4.350 -0.000 0.000 0.250 306 T C 0.313 175.006 174.700 -0.012 0.000 0.979 306 T CA 0.352 62.450 62.100 -0.004 0.000 1.004 306 T CB 0.149 69.013 68.868 -0.007 0.000 1.120 306 T HN 0.030 nan 8.240 nan 0.000 0.482 307 V N -1.018 118.885 119.914 -0.018 0.000 3.040 307 V HA 0.812 4.932 4.120 -0.000 0.000 0.312 307 V C -3.369 172.699 176.094 -0.044 0.000 1.115 307 V CA -3.200 59.081 62.300 -0.030 0.000 0.998 307 V CB 1.802 33.602 31.823 -0.038 0.000 1.042 307 V HN -0.089 nan 8.190 nan 0.000 0.433 308 P HA 0.318 nan 4.420 nan 0.000 0.269 308 P C -2.626 174.579 177.300 -0.159 0.000 1.209 308 P CA -0.699 62.354 63.100 -0.078 0.000 0.776 308 P CB -0.297 31.371 31.700 -0.054 0.000 0.876 309 P HA 0.259 nan 4.420 nan 0.000 0.274 309 P C 0.104 177.095 177.300 -0.515 0.000 1.231 309 P CA -0.161 62.632 63.100 -0.513 0.000 0.790 309 P CB 1.286 32.405 31.700 -0.967 0.000 0.951 310 R N 0.454 120.711 120.500 -0.404 0.000 2.254 310 R HA 0.271 4.611 4.340 -0.000 0.000 0.193 310 R C 0.001 176.244 176.300 -0.096 0.000 0.929 310 R CA -0.110 55.869 56.100 -0.203 0.000 1.038 310 R CB -0.366 29.872 30.300 -0.102 0.000 1.009 310 R HN 0.402 nan 8.270 nan 0.000 0.512 311 F N 1.613 121.558 119.950 -0.007 0.000 2.563 311 F HA -0.279 4.248 4.527 -0.000 0.000 0.351 311 F C 0.081 175.871 175.800 -0.017 0.000 1.086 311 F CA 0.099 58.099 58.000 0.001 0.000 1.174 311 F CB -1.546 37.461 39.000 0.012 0.000 1.590 311 F HN 0.126 nan 8.300 nan 0.000 0.808 312 S N 0.000 115.772 115.700 0.119 0.000 2.498 312 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 312 S CA 0.000 58.239 58.200 0.065 0.000 1.107 312 S CB 0.000 63.214 63.200 0.024 0.000 0.593 312 S HN 0.000 nan 8.310 nan 0.000 0.517