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 1s4e_1_C DATA FIRST_RESID 4 DATA SEQUENCE ITVKSPGRVN LIGEHTDYTY GYVXPXAIDL YTIITAEKXX KVQLYSEHFN DATA SEQUENCE XEKTFTLDNL XKEGSWIDYV KGVLWVLIQE GYXIGGLKGK ITGDLPLGAG DATA SEQUENCE LSSSASFEVG ILEVLNQLYN LNIDPLKKAL LAKKAENEFV GVPCGILDQF DATA SEQUENCE AVVFGKKDNV IFLDTQTLQY EYIPFPKDVS VLVFYTGVKR ELASSEYAER DATA SEQUENCE KRIAEESLRI LGKESSKEVT EKDLGKLPPL HRKFFSYIVR ENARVLEVRD DATA SEQUENCE ALKEXDIEKV GKILTTAHWD LAENYRVSCX ELDFFVKKAX ELXAYGARLT DATA SEQUENCE GAGFGGSAIA LVDKDKAKTI GDAXLREXLA KFSWKAKYFV VKPSDGV 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.090 176.117 -0.046 0.000 1.063 4 I CA 0.000 61.269 61.300 -0.052 0.000 1.566 4 I CB 0.000 37.963 38.000 -0.062 0.000 1.214 5 T N 2.561 117.085 114.554 -0.050 0.000 3.143 5 T HA 0.579 4.929 4.350 0.000 0.000 0.312 5 T C -1.019 173.645 174.700 -0.060 0.000 0.986 5 T CA -0.463 61.608 62.100 -0.049 0.000 1.024 5 T CB 1.684 70.520 68.868 -0.053 0.000 1.030 5 T HN 0.553 nan 8.240 nan 0.000 0.448 6 V N 2.218 122.101 119.914 -0.053 0.000 2.459 6 V HA 0.570 4.690 4.120 0.000 0.000 0.295 6 V C 0.291 176.349 176.094 -0.060 0.000 1.029 6 V CA -1.089 61.174 62.300 -0.060 0.000 0.874 6 V CB 1.524 33.318 31.823 -0.049 0.000 0.985 6 V HN 0.632 nan 8.190 nan 0.000 0.438 7 K N 1.754 122.095 120.400 -0.098 0.000 2.144 7 K HA 0.670 4.990 4.320 0.000 0.000 0.270 7 K C 0.167 176.776 176.600 0.014 0.000 1.005 7 K CA -0.467 55.756 56.287 -0.106 0.000 0.932 7 K CB 1.782 34.054 32.500 -0.379 0.000 1.021 7 K HN 0.899 nan 8.250 nan 0.000 0.462 8 S N 2.543 118.325 115.700 0.138 0.000 2.776 8 S HA 0.447 4.917 4.470 0.000 0.000 0.284 8 S C -2.822 171.871 174.600 0.156 0.000 1.160 8 S CA -1.612 56.659 58.200 0.119 0.000 1.051 8 S CB 1.117 64.346 63.200 0.048 0.000 1.037 8 S HN 0.462 nan 8.310 nan 0.000 0.485 9 P HA 0.345 nan 4.420 nan 0.000 0.274 9 P C 0.493 177.696 177.300 -0.161 0.000 1.246 9 P CA -0.084 62.926 63.100 -0.149 0.000 0.795 9 P CB 0.552 32.163 31.700 -0.149 0.000 1.006 10 G N 1.088 109.738 108.800 -0.251 0.000 2.543 10 G HA2 0.646 4.606 3.960 0.000 0.000 0.267 10 G HA3 0.646 4.606 3.960 0.000 0.000 0.267 10 G C -0.490 174.309 174.900 -0.169 0.000 1.406 10 G CA -0.632 44.349 45.100 -0.198 0.000 1.048 10 G HN 0.738 nan 8.290 nan 0.000 0.548 11 R N -2.708 117.705 120.500 -0.144 0.000 2.710 11 R HA 0.668 5.008 4.340 0.000 0.000 0.270 11 R C -1.849 174.391 176.300 -0.099 0.000 1.021 11 R CA -0.727 55.309 56.100 -0.106 0.000 0.889 11 R CB 1.335 31.604 30.300 -0.051 0.000 1.243 11 R HN 0.465 nan 8.270 nan 0.000 0.464 12 V N 1.505 121.370 119.914 -0.082 0.000 2.815 12 V HA 0.519 4.639 4.120 0.000 0.000 0.314 12 V C -0.915 175.158 176.094 -0.036 0.000 1.064 12 V CA -0.905 61.357 62.300 -0.063 0.000 0.952 12 V CB 2.085 33.864 31.823 -0.073 0.000 1.020 12 V HN 0.839 nan 8.190 nan 0.000 0.439 13 N N 2.001 120.688 118.700 -0.020 0.000 2.446 13 N HA 0.268 5.008 4.740 0.000 0.000 0.265 13 N C 0.349 175.869 175.510 0.017 0.000 0.975 13 N CA -0.270 52.781 53.050 0.001 0.000 0.928 13 N CB 1.718 40.202 38.487 -0.005 0.000 1.160 13 N HN 0.409 nan 8.380 nan 0.000 0.495 14 L N 3.306 124.549 121.223 0.033 0.000 2.093 14 L HA 0.329 4.669 4.340 0.000 0.000 0.208 14 L C 0.860 177.773 176.870 0.071 0.000 1.085 14 L CA 1.098 55.973 54.840 0.059 0.000 0.755 14 L CB -0.857 41.258 42.059 0.093 0.000 0.904 14 L HN 0.627 nan 8.230 nan 0.000 0.435 15 I N -3.460 117.151 120.570 0.068 0.000 2.951 15 I HA 0.604 4.774 4.170 0.000 0.000 0.304 15 I C 0.070 176.218 176.117 0.052 0.000 1.550 15 I CA -0.137 61.200 61.300 0.062 0.000 0.947 15 I CB 1.130 39.172 38.000 0.070 0.000 1.351 15 I HN 0.972 nan 8.210 nan 0.000 0.548 16 G N 3.079 111.897 108.800 0.030 0.000 2.643 16 G HA2 -0.065 3.895 3.960 0.000 0.000 0.280 16 G HA3 -0.065 3.895 3.960 0.000 0.000 0.280 16 G C -0.736 174.144 174.900 -0.034 0.000 1.120 16 G CA 0.361 45.461 45.100 -0.000 0.000 1.165 16 G HN 1.190 nan 8.290 nan 0.000 0.540 17 E N 0.470 120.663 120.200 -0.012 0.000 2.191 17 E HA 0.640 4.990 4.350 0.000 0.000 0.274 17 E C 1.065 177.680 176.600 0.024 0.000 0.948 17 E CA -0.645 55.754 56.400 -0.002 0.000 0.802 17 E CB 0.408 30.152 29.700 0.073 0.000 1.137 17 E HN 0.417 nan 8.360 nan 0.000 0.397 18 H N 2.179 121.193 119.070 -0.094 0.000 2.756 18 H HA -0.161 4.395 4.556 0.000 0.000 0.315 18 H C 0.147 175.158 175.328 -0.529 0.000 1.210 18 H CA 1.272 57.172 56.048 -0.246 0.000 1.150 18 H CB -1.197 28.377 29.762 -0.313 0.000 1.463 18 H HN 0.483 nan 8.280 nan 0.000 0.427 19 T N -1.055 113.243 114.554 -0.427 0.000 2.966 19 T HA -0.027 4.323 4.350 0.000 0.000 0.254 19 T C 1.528 175.943 174.700 -0.474 0.000 0.961 19 T CA 0.565 62.407 62.100 -0.430 0.000 0.915 19 T CB 0.361 69.073 68.868 -0.261 0.000 1.186 19 T HN 0.518 nan 8.240 nan 0.000 0.505 20 D N 0.727 120.868 120.400 -0.431 0.000 2.323 20 D HA -0.052 4.588 4.640 0.000 0.000 0.209 20 D C 1.346 177.415 176.300 -0.386 0.000 0.973 20 D CA 0.513 54.318 54.000 -0.326 0.000 0.874 20 D CB -0.669 40.028 40.800 -0.173 0.000 0.930 20 D HN 0.685 nan 8.370 nan 0.000 0.521 21 Y N 0.144 120.292 120.300 -0.254 0.000 2.490 21 Y HA 0.327 4.877 4.550 0.000 0.000 0.281 21 Y C 1.183 176.851 175.900 -0.386 0.000 1.174 21 Y CA 0.375 58.280 58.100 -0.326 0.000 1.295 21 Y CB -0.545 37.831 38.460 -0.139 0.000 1.062 21 Y HN 0.011 nan 8.280 nan 0.000 0.522 22 T N -4.798 109.514 114.554 -0.404 0.000 3.200 22 T HA 0.191 4.541 4.350 0.000 0.000 0.284 22 T C -0.457 174.176 174.700 -0.111 0.000 1.009 22 T CA -0.460 61.541 62.100 -0.165 0.000 0.907 22 T CB -1.264 67.570 68.868 -0.057 0.000 1.120 22 T HN 0.374 nan 8.240 nan 0.000 0.534 23 Y N 0.118 120.353 120.300 -0.108 0.000 3.305 23 Y HA -0.170 4.380 4.550 -0.000 0.000 0.209 23 Y C 1.190 176.936 175.900 -0.258 0.000 1.354 23 Y CA 0.059 58.072 58.100 -0.145 0.000 1.392 23 Y CB -1.882 36.526 38.460 -0.085 0.000 1.446 23 Y HN 0.628 nan 8.280 nan 0.000 0.553 24 G N -1.238 107.406 108.800 -0.260 0.000 2.782 24 G HA2 0.578 4.538 3.960 0.000 0.000 0.201 24 G HA3 0.578 4.538 3.960 0.000 0.000 0.201 24 G C -0.890 173.727 174.900 -0.471 0.000 1.374 24 G CA -0.931 43.901 45.100 -0.446 0.000 1.039 24 G HN 0.196 nan 8.290 nan 0.000 0.576 25 Y N -1.868 118.366 120.300 -0.110 0.000 2.352 25 Y HA 0.609 5.159 4.550 0.000 0.000 0.326 25 Y C 0.490 176.313 175.900 -0.128 0.000 1.166 25 Y CA -0.602 57.423 58.100 -0.126 0.000 1.182 25 Y CB 2.034 40.532 38.460 0.063 0.000 1.216 25 Y HN 0.246 nan 8.280 nan 0.000 0.474 31 I N -0.204 120.249 120.570 -0.195 0.000 2.677 31 I HA 0.706 4.876 4.170 0.000 0.000 0.305 31 I C 0.609 176.469 176.117 -0.429 0.000 0.988 31 I CA 0.063 61.212 61.300 -0.253 0.000 1.260 31 I CB 1.332 39.184 38.000 -0.246 0.000 1.410 31 I HN 0.864 nan 8.210 nan 0.000 0.523 32 D N 2.861 123.028 120.400 -0.389 0.000 2.870 32 D HA 0.167 4.807 4.640 0.000 0.000 0.241 32 D C -0.047 175.873 176.300 -0.634 0.000 1.234 32 D CA -0.041 53.632 54.000 -0.546 0.000 0.844 32 D CB -0.527 40.228 40.800 -0.074 0.000 1.051 32 D HN 0.639 nan 8.370 nan 0.000 0.469 33 L N 0.664 121.432 121.223 -0.758 0.000 2.329 33 L HA 0.474 4.814 4.340 0.000 0.000 0.279 33 L C -0.864 175.587 176.870 -0.699 0.000 1.014 33 L CA -1.101 53.392 54.840 -0.579 0.000 0.814 33 L CB 1.250 42.998 42.059 -0.518 0.000 1.257 33 L HN -0.047 nan 8.230 nan 0.000 0.424 34 Y N 0.002 120.207 120.300 -0.158 0.000 2.512 34 Y HA 0.402 4.952 4.550 -0.000 0.000 0.348 34 Y C 0.315 176.138 175.900 -0.127 0.000 0.990 34 Y CA -0.814 57.211 58.100 -0.125 0.000 1.033 34 Y CB 2.364 40.767 38.460 -0.096 0.000 1.259 34 Y HN 0.388 nan 8.280 nan 0.000 0.461 35 T N 4.003 118.587 114.554 0.050 0.000 2.889 35 T HA 0.575 4.925 4.350 0.000 0.000 0.291 35 T C -0.387 174.342 174.700 0.048 0.000 0.995 35 T CA -0.280 61.827 62.100 0.012 0.000 1.092 35 T CB 0.218 69.098 68.868 0.019 0.000 0.954 35 T HN 0.337 nan 8.240 nan 0.000 0.506 36 I N 3.422 124.001 120.570 0.015 0.000 2.509 36 I HA 0.492 4.663 4.170 0.000 0.000 0.293 36 I C -0.502 175.627 176.117 0.020 0.000 1.020 36 I CA -0.819 60.483 61.300 0.003 0.000 1.088 36 I CB 1.794 39.779 38.000 -0.025 0.000 1.267 36 I HN 0.415 nan 8.210 nan 0.000 0.430 37 I N 4.754 125.338 120.570 0.022 0.000 2.410 37 I HA 0.297 4.467 4.170 0.000 0.000 0.286 37 I C -0.622 175.499 176.117 0.008 0.000 1.009 37 I CA -0.426 60.896 61.300 0.037 0.000 1.111 37 I CB 1.843 39.878 38.000 0.059 0.000 1.262 37 I HN 0.465 nan 8.210 nan 0.000 0.443 38 T N 5.535 120.093 114.554 0.007 0.000 2.753 38 T HA 0.717 5.067 4.350 0.000 0.000 0.297 38 T C -0.029 174.673 174.700 0.003 0.000 0.981 38 T CA -0.479 61.618 62.100 -0.005 0.000 0.956 38 T CB 1.317 70.178 68.868 -0.010 0.000 0.936 38 T HN 0.745 nan 8.240 nan 0.000 0.463 39 A N 2.339 125.155 122.820 -0.007 0.000 2.587 39 A HA 0.950 5.270 4.320 0.000 0.000 0.293 39 A C -0.362 177.205 177.584 -0.029 0.000 1.087 39 A CA -0.777 51.257 52.037 -0.006 0.000 0.692 39 A CB 1.131 20.137 19.000 0.010 0.000 1.291 39 A HN 0.867 nan 8.150 nan 0.000 0.407 40 E N -0.290 119.892 120.200 -0.030 0.000 2.370 40 E HA 0.826 5.176 4.350 0.000 0.000 0.259 40 E C 0.061 176.627 176.600 -0.057 0.000 0.947 40 E CA -0.191 56.176 56.400 -0.054 0.000 0.809 40 E CB 0.480 30.153 29.700 -0.044 0.000 1.300 40 E HN 1.777 nan 8.360 nan 0.000 0.419 45 V N 1.107 120.786 119.914 -0.391 0.000 2.384 45 V HA 0.897 5.017 4.120 0.000 0.000 0.287 45 V C 0.196 176.122 176.094 -0.280 0.000 1.020 45 V CA -0.015 62.000 62.300 -0.474 0.000 0.850 45 V CB 0.746 31.847 31.823 -1.204 0.000 0.987 45 V HN 1.494 nan 8.190 nan 0.000 0.436 46 Q N 3.183 122.919 119.800 -0.107 0.000 2.295 46 Q HA 0.802 5.142 4.340 0.000 0.000 0.259 46 Q C -1.196 174.843 176.000 0.065 0.000 0.966 46 Q CA -0.045 55.752 55.803 -0.009 0.000 0.763 46 Q CB 1.784 30.519 28.738 -0.005 0.000 1.283 46 Q HN 1.814 nan 8.270 nan 0.000 0.445 47 L N 0.273 121.586 121.223 0.152 0.000 2.409 47 L HA 0.916 5.256 4.340 0.000 0.000 0.272 47 L C -0.641 176.404 176.870 0.292 0.000 0.980 47 L CA -1.172 53.803 54.840 0.226 0.000 0.826 47 L CB 0.701 42.952 42.059 0.320 0.000 1.268 47 L HN 1.209 nan 8.230 nan 0.000 0.407 48 Y N 1.673 122.088 120.300 0.191 0.000 2.334 48 Y HA 0.739 5.289 4.550 0.000 0.000 0.328 48 Y C 0.816 176.763 175.900 0.078 0.000 1.130 48 Y CA -0.331 57.864 58.100 0.159 0.000 1.163 48 Y CB 1.804 40.318 38.460 0.091 0.000 1.207 48 Y HN 1.401 nan 8.280 nan 0.000 0.471 49 S N 3.281 118.982 115.700 0.001 0.000 2.707 49 S HA 0.445 4.915 4.470 0.000 0.000 0.312 49 S C 0.802 175.323 174.600 -0.132 0.000 1.116 49 S CA 0.137 58.218 58.200 -0.199 0.000 1.078 49 S CB 0.944 63.760 63.200 -0.639 0.000 0.997 49 S HN 1.135 nan 8.310 nan 0.000 0.477 50 E N 2.907 123.049 120.200 -0.097 0.000 2.153 50 E HA -0.176 4.174 4.350 0.000 0.000 0.194 50 E C 1.505 178.058 176.600 -0.079 0.000 0.988 50 E CA 2.122 58.483 56.400 -0.065 0.000 0.811 50 E CB -1.223 28.449 29.700 -0.047 0.000 0.746 50 E HN 1.007 nan 8.360 nan 0.000 0.466 51 H N -1.596 117.356 119.070 -0.196 0.000 2.290 51 H HA -0.035 4.521 4.556 0.000 0.000 0.298 51 H C 1.896 177.127 175.328 -0.161 0.000 1.087 51 H CA 3.743 59.675 56.048 -0.194 0.000 1.291 51 H CB -0.434 29.163 29.762 -0.276 0.000 1.369 51 H HN 0.466 nan 8.280 nan 0.000 0.492 52 F N -0.579 119.251 119.950 -0.199 0.000 2.717 52 F HA 0.329 4.856 4.527 0.000 0.000 0.295 52 F C 1.020 176.812 175.800 -0.015 0.000 1.117 52 F CA 0.255 58.178 58.000 -0.129 0.000 1.361 52 F CB -0.638 38.327 39.000 -0.059 0.000 1.112 52 F HN 0.412 nan 8.300 nan 0.000 0.594 56 K N -0.142 120.349 120.400 0.151 0.000 2.221 56 K HA 1.072 5.392 4.320 0.000 0.000 0.243 56 K C 0.513 177.163 176.600 0.082 0.000 0.968 56 K CA 0.031 56.343 56.287 0.043 0.000 0.846 56 K CB 1.510 33.914 32.500 -0.160 0.000 1.141 56 K HN 1.866 nan 8.250 nan 0.000 0.434 57 T N 0.196 114.802 114.554 0.088 0.000 2.901 57 T HA 0.900 5.250 4.350 0.000 0.000 0.293 57 T C -0.473 174.359 174.700 0.220 0.000 1.084 57 T CA -0.532 61.612 62.100 0.073 0.000 1.008 57 T CB 0.557 69.439 68.868 0.023 0.000 1.170 57 T HN 1.750 nan 8.240 nan 0.000 0.509 58 F N -0.819 119.130 119.950 -0.003 0.000 2.725 58 F HA 0.613 5.140 4.527 0.000 0.000 0.309 58 F C -0.107 175.698 175.800 0.008 0.000 1.132 58 F CA -0.969 57.030 58.000 -0.002 0.000 0.957 58 F CB 0.607 39.602 39.000 -0.007 0.000 1.286 58 F HN 0.669 nan 8.300 nan 0.000 0.440 59 T N -0.628 114.015 114.554 0.149 0.000 2.909 59 T HA 0.524 4.874 4.350 0.000 0.000 0.289 59 T C 1.083 175.881 174.700 0.164 0.000 1.005 59 T CA -0.187 61.951 62.100 0.063 0.000 1.084 59 T CB 1.389 70.296 68.868 0.065 0.000 0.975 59 T HN 1.790 nan 8.240 nan 0.000 0.509 60 L N 0.298 121.561 121.223 0.068 0.000 2.549 60 L HA 0.345 4.685 4.340 0.000 0.000 0.229 60 L C 1.937 178.881 176.870 0.124 0.000 1.158 60 L CA 1.749 56.657 54.840 0.114 0.000 0.842 60 L CB -1.992 40.078 42.059 0.018 0.000 0.952 60 L HN 1.112 nan 8.230 nan 0.000 0.452 61 D N -0.578 119.885 120.400 0.106 0.000 3.123 61 D HA 0.493 5.133 4.640 0.000 0.000 0.305 61 D C 0.374 176.737 176.300 0.105 0.000 1.373 61 D CA 0.502 54.558 54.000 0.094 0.000 0.889 61 D CB -0.820 nan 40.800 nan 0.000 1.070 61 D HN 1.029 nan 8.370 nan 0.000 0.494 62 N N -0.177 118.609 118.700 0.143 0.000 2.570 62 N HA 0.441 5.181 4.740 0.000 0.000 0.261 62 N C 0.241 175.812 175.510 0.101 0.000 1.540 62 N CA -0.173 52.947 53.050 0.117 0.000 0.959 62 N CB -0.285 38.273 38.487 0.118 0.000 1.449 62 N HN 0.317 nan 8.380 nan 0.000 0.519 66 E N 0.053 120.169 120.200 -0.140 0.000 2.463 66 E HA 0.306 4.656 4.350 0.000 0.000 0.201 66 E C 1.698 178.229 176.600 -0.115 0.000 1.045 66 E CA 1.135 57.460 56.400 -0.125 0.000 0.872 66 E CB -0.852 28.768 29.700 -0.133 0.000 0.797 66 E HN 2.419 nan 8.360 nan 0.000 0.538 67 G N -0.158 108.570 108.800 -0.121 0.000 2.326 67 G HA2 -0.058 3.902 3.960 0.000 0.000 0.286 67 G HA3 -0.058 3.902 3.960 0.000 0.000 0.286 67 G C 0.468 175.329 174.900 -0.065 0.000 1.096 67 G CA 1.078 46.120 45.100 -0.096 0.000 1.003 67 G HN 1.701 nan 8.290 nan 0.000 0.503 68 S N -1.448 114.211 115.700 -0.067 0.000 3.341 68 S HA 0.719 5.189 4.470 0.000 0.000 0.326 68 S C 1.212 175.865 174.600 0.089 0.000 1.178 68 S CA 0.115 58.301 58.200 -0.023 0.000 1.002 68 S CB 0.161 63.278 63.200 -0.139 0.000 1.385 68 S HN 1.240 nan 8.310 nan 0.000 0.710 69 W N 0.176 121.570 121.300 0.158 0.000 2.576 69 W HA 0.215 4.876 4.660 0.000 0.000 0.270 69 W C 1.354 178.085 176.519 0.352 0.000 1.255 69 W CA 0.426 57.947 57.345 0.292 0.000 1.314 69 W CB -0.653 28.927 29.460 0.200 0.000 1.101 69 W HN 0.499 nan 8.180 nan 0.000 0.595 70 I N 3.054 123.465 120.570 -0.265 0.000 2.530 70 I HA -0.267 3.903 4.170 0.000 0.000 0.257 70 I C 1.641 177.775 176.117 0.030 0.000 1.179 70 I CA 1.647 62.841 61.300 -0.177 0.000 1.440 70 I CB -0.618 37.097 38.000 -0.475 0.000 1.087 70 I HN -0.215 nan 8.210 nan 0.000 0.440 71 D N -0.160 120.244 120.400 0.005 0.000 2.116 71 D HA -0.270 4.370 4.640 0.000 0.000 0.193 71 D C 2.059 178.360 176.300 0.003 0.000 0.998 71 D CA 1.818 55.819 54.000 0.001 0.000 0.836 71 D CB -0.533 40.237 40.800 -0.051 0.000 0.951 71 D HN 0.454 nan 8.370 nan 0.000 0.449 72 Y N 0.480 120.887 120.300 0.179 0.000 2.151 72 Y HA -0.210 4.340 4.550 0.000 0.000 0.284 72 Y C 2.575 178.449 175.900 -0.043 0.000 1.166 72 Y CA 0.701 58.877 58.100 0.127 0.000 1.163 72 Y CB -0.524 38.117 38.460 0.301 0.000 0.974 72 Y HN -0.122 nan 8.280 nan 0.000 0.511 73 V N -0.582 119.429 119.914 0.162 0.000 2.307 73 V HA -0.284 3.836 4.120 0.000 0.000 0.245 73 V C 2.212 178.303 176.094 -0.005 0.000 1.045 73 V CA 2.015 64.349 62.300 0.057 0.000 1.024 73 V CB -0.667 31.318 31.823 0.271 0.000 0.651 73 V HN 0.216 nan 8.190 nan 0.000 0.449 74 K N 0.142 120.439 120.400 -0.172 0.000 2.209 74 K HA -0.087 4.233 4.320 0.000 0.000 0.204 74 K C 2.149 178.294 176.600 -0.758 0.000 1.048 74 K CA 1.013 57.010 56.287 -0.484 0.000 0.940 74 K CB -1.084 31.015 32.500 -0.668 0.000 0.729 74 K HN 0.757 nan 8.250 nan 0.000 0.451 75 G N -0.158 108.183 108.800 -0.764 0.000 2.453 75 G HA2 -0.114 3.846 3.960 0.000 0.000 0.215 75 G HA3 -0.114 3.846 3.960 0.000 0.000 0.215 75 G C 1.523 176.316 174.900 -0.178 0.000 1.147 75 G CA 0.535 45.158 45.100 -0.796 0.000 0.802 75 G HN 0.355 nan 8.290 nan 0.000 0.535 76 V N 0.573 120.420 119.914 -0.111 0.000 2.453 76 V HA -0.029 4.091 4.120 0.000 0.000 0.247 76 V C 2.778 178.856 176.094 -0.027 0.000 1.048 76 V CA 1.071 63.349 62.300 -0.036 0.000 1.049 76 V CB -0.201 31.586 31.823 -0.060 0.000 0.672 76 V HN 0.261 nan 8.190 nan 0.000 0.457 77 L N -1.349 119.859 121.223 -0.026 0.000 2.109 77 L HA -0.128 4.212 4.340 0.000 0.000 0.207 77 L C 2.156 179.038 176.870 0.020 0.000 1.086 77 L CA 1.878 56.722 54.840 0.007 0.000 0.760 77 L CB -0.594 41.511 42.059 0.078 0.000 0.910 77 L HN 0.563 nan 8.230 nan 0.000 0.437 78 W N -0.812 120.370 121.300 -0.197 0.000 2.358 78 W HA -0.195 4.465 4.660 0.000 0.000 0.303 78 W C 2.368 178.862 176.519 -0.041 0.000 1.208 78 W CA 1.499 58.764 57.345 -0.134 0.000 1.274 78 W CB -0.257 29.056 29.460 -0.245 0.000 1.138 78 W HN -0.079 nan 8.180 nan 0.000 0.515 79 V N 1.262 121.087 119.914 -0.148 0.000 2.667 79 V HA -0.198 3.922 4.120 0.000 0.000 0.252 79 V C 2.083 178.046 176.094 -0.218 0.000 1.065 79 V CA 1.874 63.959 62.300 -0.357 0.000 1.083 79 V CB -0.410 31.407 31.823 -0.011 0.000 0.692 79 V HN 0.272 nan 8.190 nan 0.000 0.468 80 L N -0.991 120.182 121.223 -0.084 0.000 2.044 80 L HA -0.114 4.226 4.340 0.000 0.000 0.205 80 L C 2.659 179.563 176.870 0.056 0.000 1.075 80 L CA 1.376 56.264 54.840 0.080 0.000 0.747 80 L CB -0.690 41.373 42.059 0.007 0.000 0.903 80 L HN 0.253 nan 8.230 nan 0.000 0.435 81 I N -0.695 119.832 120.570 -0.073 0.000 2.151 81 I HA -0.327 3.843 4.170 0.000 0.000 0.243 81 I C 2.819 178.825 176.117 -0.184 0.000 1.080 81 I CA 1.532 62.771 61.300 -0.102 0.000 1.339 81 I CB -1.300 36.651 38.000 -0.081 0.000 1.039 81 I HN 0.364 nan 8.210 nan 0.000 0.409 82 Q N -1.262 118.330 119.800 -0.346 0.000 2.291 82 Q HA -0.164 4.176 4.340 0.000 0.000 0.205 82 Q C 2.229 178.068 176.000 -0.268 0.000 0.970 82 Q CA 1.161 56.745 55.803 -0.365 0.000 0.876 82 Q CB -0.388 27.964 28.738 -0.643 0.000 0.935 82 Q HN 0.723 nan 8.270 nan 0.000 0.455 83 E N -1.566 118.487 120.200 -0.244 0.000 2.358 83 E HA 0.050 4.400 4.350 0.000 0.000 0.195 83 E C 1.403 177.768 176.600 -0.391 0.000 1.010 83 E CA 0.822 57.067 56.400 -0.259 0.000 0.856 83 E CB 0.644 30.238 29.700 -0.177 0.000 0.795 83 E HN 0.595 nan 8.360 nan 0.000 0.504 84 G N -0.033 108.561 108.800 -0.342 0.000 2.229 84 G HA2 -0.206 3.754 3.960 0.000 0.000 0.189 84 G HA3 -0.206 3.754 3.960 0.000 0.000 0.189 84 G C 0.123 174.846 174.900 -0.295 0.000 1.000 84 G CA -0.111 44.799 45.100 -0.317 0.000 0.663 84 G HN 0.181 nan 8.290 nan 0.000 0.493 88 G N 0.019 108.071 108.800 -1.246 0.000 3.252 88 G HA2 0.841 4.801 3.960 0.000 0.000 0.181 88 G HA3 0.841 4.801 3.960 0.000 0.000 0.181 88 G C -0.484 174.236 174.900 -0.302 0.000 1.187 88 G CA -0.401 44.396 45.100 -0.505 0.000 0.886 88 G HN 1.108 nan 8.290 nan 0.000 0.615 89 G N -1.548 107.253 108.800 0.003 0.000 2.971 89 G HA2 0.726 4.686 3.960 0.000 0.000 0.235 89 G HA3 0.726 4.686 3.960 0.000 0.000 0.235 89 G C -1.388 173.581 174.900 0.116 0.000 1.351 89 G CA -0.302 44.804 45.100 0.009 0.000 1.039 89 G HN 1.277 nan 8.290 nan 0.000 0.563 90 L N -4.643 116.590 121.223 0.017 0.000 2.612 90 L HA 0.887 5.227 4.340 0.000 0.000 0.256 90 L C -0.273 176.593 176.870 -0.006 0.000 0.949 90 L CA -1.697 53.160 54.840 0.028 0.000 0.867 90 L CB 0.715 42.806 42.059 0.053 0.000 1.417 90 L HN 0.923 nan 8.230 nan 0.000 0.414 91 K N -0.078 120.324 120.400 0.003 0.000 2.281 91 K HA 1.066 5.386 4.320 0.000 0.000 0.242 91 K C 0.151 176.765 176.600 0.023 0.000 0.971 91 K CA -0.237 56.056 56.287 0.011 0.000 0.834 91 K CB 1.550 34.052 32.500 0.002 0.000 1.181 91 K HN 2.228 nan 8.250 nan 0.000 0.435 92 G N -1.678 107.145 108.800 0.039 0.000 2.350 92 G HA2 0.541 4.501 3.960 0.000 0.000 0.282 92 G HA3 0.541 4.501 3.960 0.000 0.000 0.282 92 G C -0.895 174.040 174.900 0.059 0.000 1.314 92 G CA 0.310 45.434 45.100 0.039 0.000 0.915 92 G HN 1.313 nan 8.290 nan 0.000 0.499 93 K N -1.320 119.108 120.400 0.046 0.000 2.267 93 K HA 0.859 5.179 4.320 0.000 0.000 0.246 93 K C -0.437 176.187 176.600 0.040 0.000 0.954 93 K CA -0.210 56.102 56.287 0.042 0.000 0.824 93 K CB 1.994 34.504 32.500 0.017 0.000 1.167 93 K HN 1.642 nan 8.250 nan 0.000 0.431 94 I N 2.982 123.561 120.570 0.015 0.000 2.460 94 I HA 0.381 4.551 4.170 0.000 0.000 0.277 94 I C 0.581 176.650 176.117 -0.080 0.000 1.057 94 I CA -0.540 60.750 61.300 -0.017 0.000 1.179 94 I CB 0.119 38.083 38.000 -0.061 0.000 1.329 94 I HN 0.951 nan 8.210 nan 0.000 0.478 95 T N 1.214 115.736 114.554 -0.053 0.000 2.922 95 T HA 0.997 5.347 4.350 0.000 0.000 0.281 95 T C 0.312 174.973 174.700 -0.066 0.000 1.005 95 T CA -0.213 61.852 62.100 -0.058 0.000 0.982 95 T CB 2.035 70.882 68.868 -0.036 0.000 1.158 95 T HN 1.457 nan 8.240 nan 0.000 0.566 96 G N -0.380 108.385 108.800 -0.058 0.000 2.339 96 G HA2 0.290 4.250 3.960 0.000 0.000 0.302 96 G HA3 0.290 4.250 3.960 0.000 0.000 0.302 96 G C -0.393 174.471 174.900 -0.060 0.000 1.425 96 G CA -0.396 44.673 45.100 -0.052 0.000 0.899 96 G HN 0.553 nan 8.290 nan 0.000 0.619 97 D N -0.656 119.711 120.400 -0.054 0.000 2.149 97 D HA 0.103 4.743 4.640 0.000 0.000 0.201 97 D C 2.245 178.424 176.300 -0.202 0.000 0.972 97 D CA 1.488 55.428 54.000 -0.100 0.000 0.835 97 D CB -0.304 40.440 40.800 -0.093 0.000 0.966 97 D HN 1.028 nan 8.370 nan 0.000 0.476 98 L N 2.540 123.628 121.223 -0.225 0.000 2.660 98 L HA 0.178 4.518 4.340 0.000 0.000 0.272 98 L C -1.907 174.770 176.870 -0.321 0.000 1.194 98 L CA -0.662 53.994 54.840 -0.306 0.000 0.945 98 L CB -1.465 nan 42.059 nan 0.000 1.212 98 L HN -0.103 nan 8.230 nan 0.000 0.490 99 P HA 0.579 nan 4.420 nan 0.000 0.275 99 P C -0.912 176.164 177.300 -0.374 0.000 1.227 99 P CA -0.380 62.526 63.100 -0.324 0.000 0.781 99 P CB 0.951 32.467 31.700 -0.307 0.000 0.906 100 L N 2.461 123.453 121.223 -0.385 0.000 2.287 100 L HA 0.555 4.895 4.340 0.000 0.000 0.287 100 L C 1.333 178.047 176.870 -0.260 0.000 1.022 100 L CA 0.555 55.168 54.840 -0.377 0.000 0.814 100 L CB 0.423 42.163 42.059 -0.531 0.000 1.217 100 L HN 0.767 nan 8.230 nan 0.000 0.420 101 G N 1.917 110.585 108.800 -0.221 0.000 2.131 101 G HA2 -0.100 3.860 3.960 0.000 0.000 0.223 101 G HA3 -0.100 3.860 3.960 0.000 0.000 0.223 101 G C 0.329 175.144 174.900 -0.141 0.000 0.990 101 G CA 0.123 45.145 45.100 -0.131 0.000 0.671 101 G HN 0.955 nan 8.290 nan 0.000 0.521 102 A N -0.390 122.232 122.820 -0.329 0.000 2.388 102 A HA 0.803 5.123 4.320 0.000 0.000 0.280 102 A C 1.620 179.112 177.584 -0.153 0.000 1.377 102 A CA 0.641 52.468 52.037 -0.351 0.000 0.863 102 A CB 0.164 18.698 19.000 -0.777 0.000 1.416 102 A HN 1.558 nan 8.150 nan 0.000 0.517 103 G N -0.840 107.906 108.800 -0.090 0.000 3.424 103 G HA2 0.394 4.354 3.960 0.000 0.000 0.263 103 G HA3 0.394 4.354 3.960 0.000 0.000 0.263 103 G C 0.376 175.207 174.900 -0.115 0.000 1.310 103 G CA -0.127 44.926 45.100 -0.078 0.000 1.089 103 G HN 0.421 nan 8.290 nan 0.000 0.534 104 L N 0.096 121.217 121.223 -0.171 0.000 2.607 104 L HA 0.183 4.523 4.340 0.000 0.000 0.228 104 L C 1.626 178.391 176.870 -0.176 0.000 1.123 104 L CA 0.031 54.757 54.840 -0.191 0.000 0.890 104 L CB 0.174 42.072 42.059 -0.269 0.000 1.103 104 L HN 0.351 nan 8.230 nan 0.000 0.468 105 S N 0.704 116.315 115.700 -0.150 0.000 3.447 105 S HA -0.215 4.255 4.470 0.000 0.000 0.371 105 S C 1.416 175.927 174.600 -0.148 0.000 0.951 105 S CA 0.358 58.482 58.200 -0.127 0.000 1.269 105 S CB -0.768 62.380 63.200 -0.087 0.000 0.919 105 S HN 0.658 nan 8.310 nan 0.000 0.516 106 S N 0.968 116.550 115.700 -0.196 0.000 2.402 106 S HA -0.222 4.248 4.470 0.000 0.000 0.233 106 S C 2.103 176.592 174.600 -0.185 0.000 1.030 106 S CA 1.608 59.676 58.200 -0.220 0.000 1.003 106 S CB -1.023 61.996 63.200 -0.302 0.000 0.813 106 S HN 1.283 nan 8.310 nan 0.000 0.477 107 S N 3.332 118.915 115.700 -0.194 0.000 2.348 107 S HA -0.003 4.467 4.470 0.000 0.000 0.221 107 S C 2.172 176.732 174.600 -0.067 0.000 1.033 107 S CA 0.867 58.935 58.200 -0.219 0.000 1.010 107 S CB -1.069 62.058 63.200 -0.122 0.000 0.891 107 S HN 0.709 nan 8.310 nan 0.000 0.442 108 A N 1.558 124.359 122.820 -0.032 0.000 1.873 108 A HA 0.003 4.323 4.320 0.000 0.000 0.215 108 A C 2.394 179.974 177.584 -0.007 0.000 1.186 108 A CA 1.785 53.822 52.037 0.001 0.000 0.616 108 A CB -1.458 17.544 19.000 0.005 0.000 0.823 108 A HN 0.511 nan 8.150 nan 0.000 0.442 109 S N -1.360 114.323 115.700 -0.028 0.000 2.378 109 S HA -0.256 4.214 4.470 0.000 0.000 0.229 109 S C 1.750 176.384 174.600 0.057 0.000 1.052 109 S CA 2.085 60.276 58.200 -0.015 0.000 1.084 109 S CB -0.516 62.646 63.200 -0.065 0.000 0.950 109 S HN 0.606 nan 8.310 nan 0.000 0.440 110 F N 1.142 121.016 119.950 -0.128 0.000 2.128 110 F HA -0.030 4.497 4.527 -0.000 0.000 0.295 110 F C 2.394 178.172 175.800 -0.037 0.000 1.100 110 F CA 1.485 59.421 58.000 -0.108 0.000 1.260 110 F CB -0.188 38.698 39.000 -0.190 0.000 1.009 110 F HN 0.279 nan 8.300 nan 0.000 0.476 111 E N -0.042 120.098 120.200 -0.099 0.000 2.038 111 E HA -0.267 4.083 4.350 0.000 0.000 0.195 111 E C 2.228 178.761 176.600 -0.111 0.000 1.000 111 E CA 1.884 58.204 56.400 -0.133 0.000 0.803 111 E CB -0.490 29.225 29.700 0.024 0.000 0.750 111 E HN 0.438 nan 8.360 nan 0.000 0.448 112 V N 0.022 119.901 119.914 -0.058 0.000 2.667 112 V HA -0.023 4.097 4.120 0.000 0.000 0.252 112 V C 1.938 177.990 176.094 -0.070 0.000 1.065 112 V CA 1.991 64.253 62.300 -0.062 0.000 1.083 112 V CB -0.696 31.092 31.823 -0.057 0.000 0.692 112 V HN 0.302 nan 8.190 nan 0.000 0.468 113 G N 0.558 109.326 108.800 -0.054 0.000 2.553 113 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 113 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 113 G C 1.697 176.557 174.900 -0.066 0.000 1.195 113 G CA 1.874 46.956 45.100 -0.030 0.000 0.779 113 G HN 0.482 nan 8.290 nan 0.000 0.577 114 I N 0.514 120.999 120.570 -0.142 0.000 2.353 114 I HA 0.089 4.259 4.170 0.000 0.000 0.248 114 I C 2.720 178.782 176.117 -0.092 0.000 1.119 114 I CA 0.779 61.998 61.300 -0.136 0.000 1.417 114 I CB -0.587 37.263 38.000 -0.251 0.000 1.078 114 I HN 0.371 nan 8.210 nan 0.000 0.421 115 L N 0.280 121.444 121.223 -0.099 0.000 2.046 115 L HA -0.225 4.115 4.340 0.000 0.000 0.208 115 L C 2.666 179.482 176.870 -0.090 0.000 1.077 115 L CA 2.110 56.895 54.840 -0.091 0.000 0.747 115 L CB -0.340 41.667 42.059 -0.086 0.000 0.896 115 L HN 0.320 nan 8.230 nan 0.000 0.432 116 E N -0.536 119.613 120.200 -0.085 0.000 2.106 116 E HA -0.168 4.182 4.350 0.000 0.000 0.192 116 E C 1.981 178.540 176.600 -0.068 0.000 0.984 116 E CA 1.450 57.799 56.400 -0.084 0.000 0.806 116 E CB -0.213 29.438 29.700 -0.082 0.000 0.750 116 E HN 0.350 nan 8.360 nan 0.000 0.458 117 V N 0.567 120.449 119.914 -0.053 0.000 2.295 117 V HA -0.244 3.876 4.120 0.000 0.000 0.246 117 V C 2.395 178.474 176.094 -0.025 0.000 1.049 117 V CA 1.752 64.029 62.300 -0.039 0.000 1.024 117 V CB -0.436 31.374 31.823 -0.022 0.000 0.648 117 V HN 0.315 nan 8.190 nan 0.000 0.447 118 L N 0.170 121.394 121.223 0.002 0.000 2.217 118 L HA -0.100 4.240 4.340 0.000 0.000 0.211 118 L C 2.360 179.262 176.870 0.053 0.000 1.107 118 L CA 1.371 56.267 54.840 0.092 0.000 0.783 118 L CB -0.640 41.463 42.059 0.073 0.000 0.919 118 L HN 0.431 nan 8.230 nan 0.000 0.442 119 N N 0.148 118.820 118.700 -0.046 0.000 2.120 119 N HA -0.212 4.528 4.740 0.000 0.000 0.188 119 N C 1.887 177.361 175.510 -0.061 0.000 1.024 119 N CA 1.494 54.490 53.050 -0.089 0.000 0.852 119 N CB 0.083 38.498 38.487 -0.120 0.000 1.003 119 N HN 0.306 nan 8.380 nan 0.000 0.424 120 Q N -0.811 118.950 119.800 -0.065 0.000 2.187 120 Q HA 0.028 4.368 4.340 0.000 0.000 0.199 120 Q C 1.920 177.854 176.000 -0.110 0.000 0.957 120 Q CA 0.697 56.455 55.803 -0.076 0.000 0.857 120 Q CB 0.033 28.726 28.738 -0.076 0.000 0.929 120 Q HN 0.246 nan 8.270 nan 0.000 0.453 121 L N -0.800 120.330 121.223 -0.155 0.000 2.240 121 L HA -0.024 4.316 4.340 0.000 0.000 0.211 121 L C 1.033 177.575 176.870 -0.547 0.000 1.106 121 L CA 1.187 55.820 54.840 -0.345 0.000 0.793 121 L CB -0.460 41.350 42.059 -0.416 0.000 0.927 121 L HN 0.392 nan 8.230 nan 0.000 0.446 122 Y N -1.574 118.695 120.300 -0.053 0.000 2.531 122 Y HA 0.322 4.872 4.550 0.000 0.000 0.249 122 Y C 1.185 177.061 175.900 -0.040 0.000 1.168 122 Y CA -0.565 57.510 58.100 -0.042 0.000 1.226 122 Y CB 0.195 38.629 38.460 -0.045 0.000 1.177 122 Y HN 0.245 nan 8.280 nan 0.000 0.527 123 N N 0.162 118.878 118.700 0.027 0.000 2.741 123 N HA -0.230 4.510 4.740 0.000 0.000 0.250 123 N C 0.760 176.282 175.510 0.020 0.000 1.115 123 N CA 0.907 53.963 53.050 0.009 0.000 0.724 123 N CB -1.495 36.999 38.487 0.011 0.000 1.090 123 N HN 0.453 nan 8.380 nan 0.000 0.558 124 L N -0.127 121.093 121.223 -0.006 0.000 2.127 124 L HA -0.108 4.232 4.340 0.000 0.000 0.211 124 L C 0.564 177.432 176.870 -0.002 0.000 1.089 124 L CA 1.101 55.918 54.840 -0.039 0.000 0.757 124 L CB -0.362 41.517 42.059 -0.301 0.000 0.899 124 L HN 0.288 nan 8.230 nan 0.000 0.434 125 N N 0.746 119.430 118.700 -0.027 0.000 2.708 125 N HA -0.165 4.575 4.740 0.000 0.000 0.255 125 N C -0.435 175.076 175.510 0.003 0.000 1.046 125 N CA 0.638 53.683 53.050 -0.008 0.000 0.715 125 N CB -1.388 37.111 38.487 0.020 0.000 0.895 125 N HN 0.309 nan 8.380 nan 0.000 0.545 126 I N 0.349 120.892 120.570 -0.047 0.000 2.428 126 I HA 0.059 4.229 4.170 0.000 0.000 0.289 126 I C 1.177 177.285 176.117 -0.016 0.000 1.019 126 I CA -0.297 60.987 61.300 -0.028 0.000 1.351 126 I CB 0.810 38.740 38.000 -0.116 0.000 1.412 126 I HN 0.085 nan 8.210 nan 0.000 0.513 127 D N 8.132 128.547 120.400 0.026 0.000 2.424 127 D HA 0.049 4.689 4.640 0.000 0.000 0.244 127 D C -1.757 174.537 176.300 -0.009 0.000 1.134 127 D CA -1.351 52.666 54.000 0.028 0.000 0.881 127 D CB 1.787 42.629 40.800 0.071 0.000 1.191 127 D HN 0.211 nan 8.370 nan 0.000 0.445 128 P HA -0.162 nan 4.420 nan 0.000 0.216 128 P C 1.572 178.766 177.300 -0.177 0.000 1.153 128 P CA 0.580 63.523 63.100 -0.262 0.000 0.858 128 P CB 0.144 31.584 31.700 -0.434 0.000 0.789 129 L N 0.002 121.333 121.223 0.181 0.000 2.046 129 L HA -0.136 4.204 4.340 0.000 0.000 0.208 129 L C 2.260 179.251 176.870 0.201 0.000 1.077 129 L CA 2.026 57.090 54.840 0.373 0.000 0.747 129 L CB -0.957 41.327 42.059 0.373 0.000 0.896 129 L HN -0.221 nan 8.230 nan 0.000 0.432 130 K N -0.425 120.050 120.400 0.124 0.000 2.211 130 K HA -0.145 4.176 4.320 0.000 0.000 0.203 130 K C 2.014 178.647 176.600 0.056 0.000 1.050 130 K CA 1.218 57.563 56.287 0.097 0.000 0.945 130 K CB -0.026 32.531 32.500 0.095 0.000 0.732 130 K HN 0.268 nan 8.250 nan 0.000 0.451 131 K N -0.166 120.231 120.400 -0.005 0.000 2.074 131 K HA -0.162 4.158 4.320 0.000 0.000 0.209 131 K C 2.086 178.682 176.600 -0.007 0.000 1.048 131 K CA 1.529 57.787 56.287 -0.048 0.000 0.926 131 K CB -0.219 32.202 32.500 -0.133 0.000 0.713 131 K HN 0.252 nan 8.250 nan 0.000 0.444 132 A N 0.983 123.821 122.820 0.030 0.000 1.930 132 A HA -0.039 4.282 4.320 0.000 0.000 0.215 132 A C 2.085 179.751 177.584 0.137 0.000 1.176 132 A CA 0.900 52.994 52.037 0.095 0.000 0.632 132 A CB -0.406 18.708 19.000 0.190 0.000 0.819 132 A HN 0.127 nan 8.150 nan 0.000 0.445 133 L N -0.597 120.713 121.223 0.146 0.000 2.093 133 L HA -0.125 4.215 4.340 0.000 0.000 0.208 133 L C 2.464 179.404 176.870 0.117 0.000 1.085 133 L CA 0.785 55.709 54.840 0.141 0.000 0.755 133 L CB -0.462 41.678 42.059 0.135 0.000 0.904 133 L HN 0.347 nan 8.230 nan 0.000 0.435 134 L N -0.473 120.806 121.223 0.093 0.000 2.056 134 L HA -0.162 4.178 4.340 0.000 0.000 0.207 134 L C 2.847 179.771 176.870 0.090 0.000 1.078 134 L CA 1.154 56.043 54.840 0.080 0.000 0.749 134 L CB -0.670 41.421 42.059 0.054 0.000 0.901 134 L HN 0.224 nan 8.230 nan 0.000 0.433 135 A N -0.120 122.745 122.820 0.075 0.000 1.969 135 A HA -0.236 4.084 4.320 0.000 0.000 0.218 135 A C 2.385 180.040 177.584 0.118 0.000 1.169 135 A CA 1.797 53.883 52.037 0.080 0.000 0.635 135 A CB -0.399 18.632 19.000 0.051 0.000 0.810 135 A HN 0.342 nan 8.150 nan 0.000 0.445 136 K N -0.030 120.445 120.400 0.126 0.000 2.097 136 K HA -0.150 4.170 4.320 0.000 0.000 0.205 136 K C 2.121 178.815 176.600 0.156 0.000 1.050 136 K CA 1.669 58.039 56.287 0.139 0.000 0.938 136 K CB -0.172 32.414 32.500 0.142 0.000 0.718 136 K HN 0.428 nan 8.250 nan 0.000 0.442 137 K N 0.171 120.670 120.400 0.166 0.000 2.057 137 K HA -0.090 4.230 4.320 0.000 0.000 0.206 137 K C 1.987 178.758 176.600 0.284 0.000 1.050 137 K CA 1.144 57.556 56.287 0.208 0.000 0.935 137 K CB -0.183 32.430 32.500 0.189 0.000 0.715 137 K HN 0.211 nan 8.250 nan 0.000 0.439 138 A N 0.975 123.958 122.820 0.271 0.000 1.883 138 A HA -0.239 4.081 4.320 0.000 0.000 0.217 138 A C 2.235 179.954 177.584 0.226 0.000 1.186 138 A CA 2.520 54.740 52.037 0.305 0.000 0.624 138 A CB -1.270 17.848 19.000 0.196 0.000 0.822 138 A HN 0.618 nan 8.150 nan 0.000 0.444 139 E N 0.020 120.330 120.200 0.184 0.000 2.150 139 E HA -0.208 4.142 4.350 0.000 0.000 0.193 139 E C 1.651 178.319 176.600 0.113 0.000 0.985 139 E CA 1.495 57.987 56.400 0.155 0.000 0.814 139 E CB -1.097 28.710 29.700 0.180 0.000 0.752 139 E HN 0.906 nan 8.360 nan 0.000 0.466 140 N N -0.754 118.023 118.700 0.129 0.000 2.173 140 N HA -0.036 4.704 4.740 0.000 0.000 0.184 140 N C 2.025 177.574 175.510 0.065 0.000 1.025 140 N CA 1.220 54.330 53.050 0.101 0.000 0.852 140 N CB 0.114 38.675 38.487 0.123 0.000 0.998 140 N HN 0.444 nan 8.380 nan 0.000 0.427 141 E N -0.757 119.500 120.200 0.096 0.000 2.290 141 E HA 0.036 4.386 4.350 0.000 0.000 0.197 141 E C 0.963 177.453 176.600 -0.183 0.000 0.948 141 E CA 0.096 56.510 56.400 0.023 0.000 0.895 141 E CB 0.278 30.095 29.700 0.194 0.000 0.865 141 E HN 0.206 nan 8.360 nan 0.000 0.486 142 F N 1.548 121.299 119.950 -0.331 0.000 2.135 142 F HA 0.044 4.571 4.527 0.000 0.000 0.280 142 F C 0.721 176.328 175.800 -0.322 0.000 1.109 142 F CA 0.204 57.905 58.000 -0.498 0.000 1.163 142 F CB 0.151 38.864 39.000 -0.478 0.000 1.062 142 F HN -0.341 nan 8.300 nan 0.000 0.496 143 V N 1.414 121.338 119.914 0.015 0.000 2.572 143 V HA 0.229 4.349 4.120 0.000 0.000 0.291 143 V C 0.984 177.009 176.094 -0.115 0.000 1.039 143 V CA 0.130 62.347 62.300 -0.140 0.000 1.055 143 V CB 0.223 31.905 31.823 -0.236 0.000 0.969 143 V HN 0.466 nan 8.190 nan 0.000 0.482 144 G N 3.853 112.574 108.800 -0.132 0.000 3.541 144 G HA2 0.404 4.364 3.960 0.000 0.000 0.253 144 G HA3 0.404 4.364 3.960 0.000 0.000 0.253 144 G C -0.210 174.670 174.900 -0.033 0.000 1.017 144 G CA -0.137 44.912 45.100 -0.084 0.000 1.832 144 G HN 0.552 nan 8.290 nan 0.000 0.649 145 V N 2.865 122.778 119.914 -0.001 0.000 2.328 145 V HA 0.307 4.427 4.120 0.000 0.000 0.278 145 V C -1.916 174.213 176.094 0.059 0.000 1.021 145 V CA -1.913 60.404 62.300 0.028 0.000 0.838 145 V CB 1.868 33.718 31.823 0.044 0.000 0.999 145 V HN 0.324 nan 8.190 nan 0.000 0.447 146 P HA 0.381 nan 4.420 nan 0.000 0.276 146 P C -0.606 176.817 177.300 0.204 0.000 1.235 146 P CA 0.008 63.187 63.100 0.130 0.000 0.772 146 P CB 1.041 32.818 31.700 0.128 0.000 0.871 147 C N 1.132 120.544 119.300 0.186 0.000 3.289 147 C HA 0.754 5.214 4.460 0.000 0.000 0.354 147 C C 0.553 175.646 174.990 0.173 0.000 1.201 147 C CA -0.253 58.877 59.018 0.188 0.000 1.199 147 C CB 1.230 29.012 27.740 0.070 0.000 1.511 147 C HN 0.662 nan 8.230 nan 0.000 0.506 148 G N 0.652 109.563 108.800 0.185 0.000 2.489 148 G HA2 0.478 4.438 3.960 0.000 0.000 0.271 148 G HA3 0.478 4.438 3.960 0.000 0.000 0.271 148 G C 0.361 175.319 174.900 0.096 0.000 1.427 148 G CA 0.025 45.198 45.100 0.122 0.000 1.057 148 G HN 1.288 nan 8.290 nan 0.000 0.532 149 I N -0.726 119.885 120.570 0.068 0.000 3.427 149 I HA 0.176 4.346 4.170 0.000 0.000 0.288 149 I C 2.371 178.549 176.117 0.102 0.000 1.249 149 I CA -0.029 61.331 61.300 0.098 0.000 1.421 149 I CB -0.039 38.013 38.000 0.088 0.000 1.086 149 I HN 0.437 nan 8.210 nan 0.000 0.448 150 L N 0.592 121.837 121.223 0.037 0.000 2.011 150 L HA -0.382 3.958 4.340 0.000 0.000 0.225 150 L C 1.895 178.821 176.870 0.094 0.000 1.084 150 L CA 2.401 57.261 54.840 0.033 0.000 0.791 150 L CB -0.597 41.459 42.059 -0.006 0.000 0.898 150 L HN 0.348 nan 8.230 nan 0.000 0.440 151 D N -1.017 119.426 120.400 0.070 0.000 2.084 151 D HA -0.195 4.445 4.640 0.000 0.000 0.196 151 D C 2.194 178.545 176.300 0.086 0.000 0.985 151 D CA 1.137 55.169 54.000 0.053 0.000 0.826 151 D CB -0.338 40.473 40.800 0.020 0.000 0.978 151 D HN 0.356 nan 8.370 nan 0.000 0.456 152 Q N -0.270 119.596 119.800 0.111 0.000 2.096 152 Q HA -0.082 4.258 4.340 0.000 0.000 0.204 152 Q C 1.973 178.066 176.000 0.156 0.000 0.982 152 Q CA 0.788 56.658 55.803 0.111 0.000 0.850 152 Q CB -0.425 28.387 28.738 0.124 0.000 0.901 152 Q HN 0.277 nan 8.270 nan 0.000 0.422 153 F N 0.490 120.493 119.950 0.087 0.000 2.075 153 F HA -0.209 4.318 4.527 -0.000 0.000 0.297 153 F C 2.118 178.018 175.800 0.167 0.000 1.113 153 F CA 1.347 59.443 58.000 0.160 0.000 1.218 153 F CB -0.457 38.569 39.000 0.043 0.000 0.984 153 F HN 0.085 nan 8.300 nan 0.000 0.472 154 A N -0.446 122.546 122.820 0.287 0.000 1.908 154 A HA -0.178 4.142 4.320 0.000 0.000 0.218 154 A C 2.267 179.890 177.584 0.066 0.000 1.181 154 A CA 2.048 54.188 52.037 0.172 0.000 0.627 154 A CB -1.383 17.684 19.000 0.112 0.000 0.818 154 A HN 0.271 nan 8.150 nan 0.000 0.445 155 V N -0.534 119.397 119.914 0.028 0.000 2.427 155 V HA -0.190 3.930 4.120 0.000 0.000 0.248 155 V C 2.481 178.530 176.094 -0.076 0.000 1.051 155 V CA 1.926 64.212 62.300 -0.024 0.000 1.048 155 V CB -0.416 31.393 31.823 -0.024 0.000 0.666 155 V HN 0.395 nan 8.190 nan 0.000 0.456 156 V N -1.724 118.102 119.914 -0.146 0.000 2.535 156 V HA -0.013 4.107 4.120 0.000 0.000 0.246 156 V C 1.729 177.538 176.094 -0.475 0.000 1.045 156 V CA 1.605 63.693 62.300 -0.354 0.000 1.058 156 V CB -0.436 31.064 31.823 -0.539 0.000 0.689 156 V HN 0.503 nan 8.190 nan 0.000 0.461 157 F N 0.549 120.324 119.950 -0.292 0.000 2.678 157 F HA 0.473 5.000 4.527 -0.000 0.000 0.305 157 F C 1.665 177.467 175.800 0.003 0.000 1.090 157 F CA -0.175 57.663 58.000 -0.269 0.000 1.272 157 F CB -0.121 38.434 39.000 -0.743 0.000 1.060 157 F HN 0.153 nan 8.300 nan 0.000 0.576 158 G N 1.830 110.702 108.800 0.118 0.000 2.391 158 G HA2 0.094 4.054 3.960 0.000 0.000 0.234 158 G HA3 0.094 4.054 3.960 0.000 0.000 0.234 158 G C -0.439 174.492 174.900 0.051 0.000 1.284 158 G CA -0.157 45.010 45.100 0.113 0.000 0.873 158 G HN 0.119 nan 8.290 nan 0.000 0.549 159 K N 1.463 121.852 120.400 -0.018 0.000 2.375 159 K HA 0.572 4.892 4.320 0.000 0.000 0.249 159 K C 1.447 177.985 176.600 -0.103 0.000 0.942 159 K CA -0.220 55.945 56.287 -0.203 0.000 0.806 159 K CB 1.561 33.634 32.500 -0.711 0.000 1.227 159 K HN 0.478 nan 8.250 nan 0.000 0.430 160 K N 1.505 121.854 120.400 -0.085 0.000 1.977 160 K HA -0.231 4.089 4.320 0.000 0.000 0.231 160 K C 1.195 177.791 176.600 -0.007 0.000 1.040 160 K CA 2.714 58.983 56.287 -0.030 0.000 1.029 160 K CB -1.863 30.623 32.500 -0.024 0.000 0.737 160 K HN 0.863 nan 8.250 nan 0.000 0.446 161 D N 1.509 121.912 120.400 0.005 0.000 3.179 161 D HA 0.389 5.029 4.640 0.000 0.000 0.267 161 D C -0.282 176.076 176.300 0.098 0.000 1.348 161 D CA -0.488 53.548 54.000 0.059 0.000 0.897 161 D CB -0.532 40.309 40.800 0.067 0.000 1.062 161 D HN 0.521 nan 8.370 nan 0.000 0.494 162 N N -0.353 118.398 118.700 0.085 0.000 2.331 162 N HA 0.511 5.251 4.740 0.000 0.000 0.280 162 N C -0.654 174.963 175.510 0.178 0.000 1.155 162 N CA -0.468 52.668 53.050 0.145 0.000 0.822 162 N CB 2.930 41.460 38.487 0.073 0.000 1.619 162 N HN 0.285 nan 8.380 nan 0.000 0.476 163 V N -1.084 118.980 119.914 0.250 0.000 2.966 163 V HA 0.683 4.803 4.120 0.000 0.000 0.317 163 V C 0.070 176.363 176.094 0.331 0.000 1.070 163 V CA -0.716 61.726 62.300 0.237 0.000 1.008 163 V CB 1.495 33.450 31.823 0.222 0.000 1.070 163 V HN 0.519 nan 8.190 nan 0.000 0.457 164 I N 2.516 123.257 120.570 0.285 0.000 2.359 164 I HA 0.324 4.494 4.170 0.000 0.000 0.284 164 I C -0.791 175.460 176.117 0.225 0.000 1.018 164 I CA -0.236 61.229 61.300 0.276 0.000 1.173 164 I CB 1.270 39.427 38.000 0.261 0.000 1.326 164 I HN 0.675 nan 8.210 nan 0.000 0.462 165 F N 8.400 128.403 119.950 0.088 0.000 2.438 165 F HA 0.382 4.909 4.527 0.000 0.000 0.360 165 F C -0.797 175.012 175.800 0.016 0.000 1.118 165 F CA -0.277 57.744 58.000 0.035 0.000 1.164 165 F CB 0.376 39.379 39.000 0.005 0.000 1.131 165 F HN 0.303 nan 8.300 nan 0.000 0.527 166 L N 6.911 127.724 121.223 -0.684 0.000 2.349 166 L HA 0.301 4.641 4.340 0.000 0.000 0.278 166 L C -0.908 175.552 176.870 -0.684 0.000 0.996 166 L CA -0.734 53.709 54.840 -0.662 0.000 0.825 166 L CB 1.269 42.940 42.059 -0.646 0.000 1.243 166 L HN 0.508 nan 8.230 nan 0.000 0.412 167 D N 2.724 122.809 120.400 -0.525 0.000 2.336 167 D HA 0.042 4.682 4.640 0.000 0.000 0.249 167 D C 1.158 177.315 176.300 -0.240 0.000 1.213 167 D CA -0.130 53.727 54.000 -0.239 0.000 0.870 167 D CB 1.601 42.361 40.800 -0.068 0.000 1.076 167 D HN 0.675 nan 8.370 nan 0.000 0.483 168 T N 0.645 115.071 114.554 -0.212 0.000 3.085 168 T HA -0.113 4.237 4.350 0.000 0.000 0.263 168 T C 1.459 176.185 174.700 0.044 0.000 1.127 168 T CA 0.614 62.634 62.100 -0.133 0.000 1.103 168 T CB 0.197 68.995 68.868 -0.118 0.000 0.921 168 T HN 0.452 nan 8.240 nan 0.000 0.510 169 Q N 1.508 121.314 119.800 0.010 0.000 2.123 169 Q HA -0.072 4.268 4.340 0.000 0.000 0.196 169 Q C 2.261 178.219 176.000 -0.071 0.000 0.958 169 Q CA 1.692 57.476 55.803 -0.031 0.000 0.841 169 Q CB -0.042 28.656 28.738 -0.067 0.000 0.915 169 Q HN 0.728 nan 8.270 nan 0.000 0.455 170 T N -2.779 111.738 114.554 -0.062 0.000 3.022 170 T HA 0.188 4.538 4.350 0.000 0.000 0.250 170 T C 0.990 175.668 174.700 -0.038 0.000 1.060 170 T CA 0.203 62.276 62.100 -0.045 0.000 1.013 170 T CB 0.010 68.861 68.868 -0.028 0.000 0.982 170 T HN 0.415 nan 8.240 nan 0.000 0.508 171 L N 0.020 121.198 121.223 -0.076 0.000 4.179 171 L HA -0.214 4.126 4.340 0.000 0.000 0.418 171 L C 0.393 177.251 176.870 -0.019 0.000 1.168 171 L CA 0.515 55.301 54.840 -0.091 0.000 0.972 171 L CB -2.264 39.806 42.059 0.017 0.000 2.005 171 L HN 0.558 nan 8.230 nan 0.000 0.935 172 Q N 1.051 120.820 119.800 -0.053 0.000 2.288 172 Q HA 0.449 4.789 4.340 0.000 0.000 0.258 172 Q C -0.206 175.749 176.000 -0.075 0.000 0.957 172 Q CA -0.450 55.320 55.803 -0.056 0.000 0.919 172 Q CB 0.810 29.515 28.738 -0.056 0.000 1.185 172 Q HN 0.301 nan 8.270 nan 0.000 0.408 173 Y N 0.452 120.647 120.300 -0.176 0.000 2.773 173 Y HA 0.763 5.313 4.550 0.000 0.000 0.323 173 Y C -1.218 174.611 175.900 -0.117 0.000 1.183 173 Y CA -1.224 56.753 58.100 -0.206 0.000 1.144 173 Y CB 1.399 39.721 38.460 -0.231 0.000 1.340 173 Y HN 0.696 nan 8.280 nan 0.000 0.531 174 E N 0.406 120.610 120.200 0.007 0.000 2.451 174 E HA 0.256 4.606 4.350 0.000 0.000 0.295 174 E C -2.415 174.236 176.600 0.086 0.000 0.966 174 E CA -0.670 55.717 56.400 -0.022 0.000 0.808 174 E CB 1.164 30.921 29.700 0.095 0.000 1.242 174 E HN 0.752 nan 8.360 nan 0.000 0.412 175 Y N 3.408 123.844 120.300 0.227 0.000 2.335 175 Y HA 0.394 4.944 4.550 0.000 0.000 0.331 175 Y C 0.313 176.302 175.900 0.149 0.000 1.094 175 Y CA -0.380 57.846 58.100 0.210 0.000 1.253 175 Y CB 1.007 39.580 38.460 0.190 0.000 1.203 175 Y HN 0.370 nan 8.280 nan 0.000 0.508 176 I N 6.121 126.885 120.570 0.323 0.000 2.410 176 I HA 0.294 4.464 4.170 0.000 0.000 0.286 176 I C -2.556 173.681 176.117 0.200 0.000 1.009 176 I CA -2.575 58.847 61.300 0.203 0.000 1.111 176 I CB 1.749 39.840 38.000 0.150 0.000 1.262 176 I HN 0.323 nan 8.210 nan 0.000 0.443 177 P HA 0.008 nan 4.420 nan 0.000 0.265 177 P C -0.853 176.536 177.300 0.147 0.000 1.193 177 P CA 0.181 63.360 63.100 0.131 0.000 0.765 177 P CB 0.289 32.032 31.700 0.073 0.000 0.823 178 F N 5.619 125.592 119.950 0.038 0.000 2.408 178 F HA 0.386 4.913 4.527 0.000 0.000 0.344 178 F C -1.717 174.093 175.800 0.016 0.000 1.112 178 F CA -2.596 55.421 58.000 0.028 0.000 1.096 178 F CB 0.642 39.665 39.000 0.039 0.000 1.129 178 F HN 0.263 nan 8.300 nan 0.000 0.486 179 P HA -0.036 nan 4.420 nan 0.000 0.261 179 P C 0.226 177.540 177.300 0.024 0.000 1.173 179 P CA 0.203 63.189 63.100 -0.190 0.000 0.760 179 P CB 0.677 32.171 31.700 -0.342 0.000 0.783 180 K N 0.908 121.335 120.400 0.045 0.000 2.103 180 K HA -0.072 4.248 4.320 0.000 0.000 0.204 180 K C 1.476 178.127 176.600 0.086 0.000 1.052 180 K CA 1.783 58.121 56.287 0.086 0.000 0.945 180 K CB -1.112 31.421 32.500 0.055 0.000 0.722 180 K HN 0.814 nan 8.250 nan 0.000 0.443 181 D N -0.792 119.638 120.400 0.050 0.000 2.324 181 D HA 0.101 4.741 4.640 0.000 0.000 0.235 181 D C 0.355 176.709 176.300 0.089 0.000 1.095 181 D CA -0.064 53.972 54.000 0.059 0.000 0.871 181 D CB -0.189 40.631 40.800 0.034 0.000 0.906 181 D HN 0.104 nan 8.370 nan 0.000 0.522 182 V N -0.552 119.432 119.914 0.117 0.000 2.823 182 V HA 0.649 4.769 4.120 0.000 0.000 0.312 182 V C -0.291 176.000 176.094 0.328 0.000 1.072 182 V CA -0.785 61.631 62.300 0.193 0.000 0.937 182 V CB 2.100 33.952 31.823 0.047 0.000 1.013 182 V HN 0.252 nan 8.190 nan 0.000 0.430 183 S N 1.666 117.556 115.700 0.317 0.000 2.541 183 S HA 0.608 5.078 4.470 0.000 0.000 0.280 183 S C -0.839 173.895 174.600 0.223 0.000 1.112 183 S CA -0.455 57.894 58.200 0.249 0.000 0.925 183 S CB 2.078 65.383 63.200 0.176 0.000 1.067 183 S HN 0.451 nan 8.310 nan 0.000 0.479 184 V N 3.476 123.462 119.914 0.120 0.000 2.368 184 V HA 0.313 4.433 4.120 0.000 0.000 0.266 184 V C 0.126 176.291 176.094 0.118 0.000 1.045 184 V CA -0.435 61.910 62.300 0.075 0.000 0.899 184 V CB 0.890 32.661 31.823 -0.088 0.000 1.006 184 V HN 0.673 nan 8.190 nan 0.000 0.470 185 L N 6.669 127.997 121.223 0.175 0.000 2.305 185 L HA 0.485 4.825 4.340 0.000 0.000 0.281 185 L C 0.053 177.045 176.870 0.204 0.000 1.085 185 L CA -0.192 54.786 54.840 0.230 0.000 0.813 185 L CB 1.561 43.787 42.059 0.279 0.000 1.157 185 L HN 0.620 nan 8.230 nan 0.000 0.436 186 V N 4.613 124.643 119.914 0.193 0.000 2.276 186 V HA 0.246 4.366 4.120 0.000 0.000 0.268 186 V C -0.004 176.149 176.094 0.097 0.000 1.032 186 V CA -0.434 61.941 62.300 0.123 0.000 0.810 186 V CB 0.650 32.568 31.823 0.158 0.000 1.060 186 V HN 0.709 nan 8.190 nan 0.000 0.446 187 F N 4.862 124.712 119.950 -0.167 0.000 2.424 187 F HA 0.541 5.068 4.527 0.000 0.000 0.356 187 F C -0.307 175.381 175.800 -0.187 0.000 1.110 187 F CA -1.288 56.545 58.000 -0.278 0.000 1.161 187 F CB 0.741 39.243 39.000 -0.830 0.000 1.115 187 F HN 0.657 nan 8.300 nan 0.000 0.507 188 Y N 5.427 125.656 120.300 -0.117 0.000 2.326 188 Y HA 0.309 4.859 4.550 0.000 0.000 0.337 188 Y C 1.503 177.366 175.900 -0.062 0.000 1.023 188 Y CA -0.756 57.305 58.100 -0.065 0.000 1.143 188 Y CB 1.730 40.219 38.460 0.049 0.000 1.183 188 Y HN 0.777 nan 8.280 nan 0.000 0.485 189 T N 0.977 115.272 114.554 -0.432 0.000 3.023 189 T HA 0.140 4.490 4.350 0.000 0.000 0.266 189 T C 1.405 175.751 174.700 -0.590 0.000 1.093 189 T CA 0.626 62.481 62.100 -0.408 0.000 1.129 189 T CB -0.564 68.121 68.868 -0.305 0.000 0.899 189 T HN 1.521 nan 8.240 nan 0.000 0.491 190 G N 0.468 108.474 108.800 -1.324 0.000 2.149 190 G HA2 -0.151 3.809 3.960 0.000 0.000 0.235 190 G HA3 -0.151 3.809 3.960 0.000 0.000 0.235 190 G C -0.108 174.433 174.900 -0.597 0.000 1.018 190 G CA -0.085 44.483 45.100 -0.886 0.000 0.728 190 G HN 0.803 nan 8.290 nan 0.000 0.508 191 V N -0.313 119.232 119.914 -0.615 0.000 2.531 191 V HA 0.736 4.856 4.120 0.000 0.000 0.301 191 V C -0.069 175.868 176.094 -0.262 0.000 1.034 191 V CA -0.782 61.132 62.300 -0.643 0.000 0.865 191 V CB 1.876 33.237 31.823 -0.770 0.000 0.995 191 V HN 0.310 nan 8.190 nan 0.000 0.424 192 K N 3.351 123.624 120.400 -0.212 0.000 2.450 192 K HA 0.773 5.093 4.320 0.000 0.000 0.257 192 K C -0.033 176.492 176.600 -0.126 0.000 0.953 192 K CA -0.285 55.944 56.287 -0.098 0.000 0.844 192 K CB 1.506 33.989 32.500 -0.028 0.000 1.103 192 K HN 1.058 nan 8.250 nan 0.000 0.429 193 R N 1.622 122.071 120.500 -0.085 0.000 2.410 193 R HA 0.241 4.581 4.340 0.000 0.000 0.288 193 R C 1.337 177.595 176.300 -0.069 0.000 1.051 193 R CA 0.378 56.432 56.100 -0.077 0.000 1.021 193 R CB -0.078 30.205 30.300 -0.029 0.000 1.032 193 R HN 0.813 nan 8.270 nan 0.000 0.481 194 E N 1.398 121.561 120.200 -0.061 0.000 2.021 194 E HA -0.228 4.122 4.350 0.000 0.000 0.200 194 E C 2.924 179.470 176.600 -0.091 0.000 1.015 194 E CA 2.004 58.370 56.400 -0.056 0.000 0.824 194 E CB -1.492 28.186 29.700 -0.037 0.000 0.762 194 E HN 0.965 nan 8.360 nan 0.000 0.454 195 L N 1.489 122.641 121.223 -0.119 0.000 2.011 195 L HA -0.154 4.186 4.340 0.000 0.000 0.225 195 L C 2.891 179.580 176.870 -0.301 0.000 1.084 195 L CA 3.649 58.370 54.840 -0.198 0.000 0.791 195 L CB -2.416 39.505 42.059 -0.230 0.000 0.898 195 L HN 0.538 nan 8.230 nan 0.000 0.440 196 A N -1.218 121.380 122.820 -0.370 0.000 1.942 196 A HA -0.415 3.905 4.320 0.000 0.000 0.227 196 A C 2.786 180.236 177.584 -0.223 0.000 1.445 196 A CA 3.856 55.638 52.037 -0.425 0.000 0.704 196 A CB -1.492 17.471 19.000 -0.061 0.000 0.841 196 A HN 1.386 nan 8.150 nan 0.000 0.495 197 S N -0.837 114.796 115.700 -0.112 0.000 2.353 197 S HA -0.207 4.263 4.470 0.000 0.000 0.222 197 S C 2.369 176.959 174.600 -0.017 0.000 1.035 197 S CA 2.529 60.706 58.200 -0.039 0.000 1.025 197 S CB -0.645 62.533 63.200 -0.037 0.000 0.902 197 S HN 1.209 nan 8.310 nan 0.000 0.440 198 S N 0.613 116.267 115.700 -0.077 0.000 2.387 198 S HA -0.007 4.463 4.470 0.000 0.000 0.226 198 S C 1.830 176.366 174.600 -0.106 0.000 1.026 198 S CA 0.976 59.132 58.200 -0.074 0.000 0.972 198 S CB -0.698 62.453 63.200 -0.082 0.000 0.814 198 S HN 0.546 nan 8.310 nan 0.000 0.477 199 E N 0.252 120.322 120.200 -0.216 0.000 2.160 199 E HA -0.138 4.212 4.350 0.000 0.000 0.195 199 E C 1.663 178.202 176.600 -0.102 0.000 0.991 199 E CA 1.154 57.393 56.400 -0.268 0.000 0.810 199 E CB -0.418 28.862 29.700 -0.699 0.000 0.742 199 E HN 0.836 nan 8.360 nan 0.000 0.466 200 Y N 1.183 121.414 120.300 -0.115 0.000 2.163 200 Y HA -0.175 4.375 4.550 0.000 0.000 0.288 200 Y C 2.300 178.149 175.900 -0.085 0.000 1.136 200 Y CA 1.718 59.832 58.100 0.022 0.000 1.147 200 Y CB -0.421 38.079 38.460 0.067 0.000 0.987 200 Y HN -0.003 nan 8.280 nan 0.000 0.509 201 A N 0.249 123.046 122.820 -0.038 0.000 1.978 201 A HA -0.174 4.146 4.320 0.000 0.000 0.220 201 A C 2.055 179.527 177.584 -0.187 0.000 1.170 201 A CA 1.859 53.813 52.037 -0.138 0.000 0.636 201 A CB -0.548 18.433 19.000 -0.031 0.000 0.810 201 A HN 0.547 nan 8.150 nan 0.000 0.448 202 E N -0.277 119.836 120.200 -0.144 0.000 2.152 202 E HA -0.115 4.235 4.350 0.000 0.000 0.192 202 E C 2.208 178.727 176.600 -0.135 0.000 0.983 202 E CA 0.537 56.870 56.400 -0.111 0.000 0.818 202 E CB -0.268 29.389 29.700 -0.072 0.000 0.758 202 E HN 0.393 nan 8.360 nan 0.000 0.467 203 R N 1.034 121.389 120.500 -0.241 0.000 2.066 203 R HA -0.038 4.302 4.340 0.000 0.000 0.232 203 R C 2.263 178.441 176.300 -0.204 0.000 1.131 203 R CA 0.819 56.754 56.100 -0.275 0.000 0.955 203 R CB -0.639 29.468 30.300 -0.321 0.000 0.851 203 R HN 0.140 nan 8.270 nan 0.000 0.432 204 K N 0.759 120.801 120.400 -0.597 0.000 2.044 204 K HA -0.190 4.130 4.320 0.000 0.000 0.210 204 K C 2.198 178.675 176.600 -0.205 0.000 1.049 204 K CA 1.559 57.400 56.287 -0.745 0.000 0.927 204 K CB -0.104 31.844 32.500 -0.921 0.000 0.713 204 K HN 0.025 nan 8.250 nan 0.000 0.443 205 R N 0.628 121.041 120.500 -0.146 0.000 2.094 205 R HA -0.141 4.199 4.340 0.000 0.000 0.239 205 R C 2.328 178.657 176.300 0.049 0.000 1.137 205 R CA 1.876 57.957 56.100 -0.031 0.000 0.943 205 R CB -0.328 29.951 30.300 -0.035 0.000 0.850 205 R HN 0.219 nan 8.270 nan 0.000 0.433 206 I N 0.463 121.059 120.570 0.045 0.000 2.493 206 I HA -0.179 3.991 4.170 0.000 0.000 0.254 206 I C 2.358 178.622 176.117 0.246 0.000 1.160 206 I CA 0.967 62.301 61.300 0.057 0.000 1.445 206 I CB -0.096 37.859 38.000 -0.076 0.000 1.086 206 I HN 0.348 nan 8.210 nan 0.000 0.433 207 A N 0.562 123.575 122.820 0.321 0.000 1.897 207 A HA -0.180 4.140 4.320 0.000 0.000 0.215 207 A C 2.423 180.244 177.584 0.395 0.000 1.181 207 A CA 1.773 54.110 52.037 0.499 0.000 0.620 207 A CB -1.012 18.334 19.000 0.577 0.000 0.821 207 A HN 0.394 nan 8.150 nan 0.000 0.443 208 E N 0.207 120.567 120.200 0.266 0.000 2.097 208 E HA -0.293 4.057 4.350 0.000 0.000 0.196 208 E C 1.769 178.473 176.600 0.173 0.000 1.000 208 E CA 1.868 58.388 56.400 0.199 0.000 0.804 208 E CB -0.777 nan 29.700 nan 0.000 0.740 208 E HN 0.838 nan 8.360 nan 0.000 0.454 209 E N -0.342 119.971 120.200 0.188 0.000 2.152 209 E HA -0.064 4.286 4.350 0.000 0.000 0.192 209 E C 2.529 179.199 176.600 0.116 0.000 0.983 209 E CA 0.990 57.489 56.400 0.165 0.000 0.818 209 E CB 0.061 29.923 29.700 0.270 0.000 0.758 209 E HN 0.481 nan 8.360 nan 0.000 0.467 210 S N 0.716 116.517 115.700 0.169 0.000 2.345 210 S HA -0.087 4.383 4.470 0.000 0.000 0.220 210 S C 1.970 176.471 174.600 -0.166 0.000 1.031 210 S CA 0.658 58.833 58.200 -0.041 0.000 0.996 210 S CB -0.183 62.931 63.200 -0.143 0.000 0.882 210 S HN 0.199 nan 8.310 nan 0.000 0.445 211 L N 0.993 122.195 121.223 -0.035 0.000 2.081 211 L HA -0.157 4.183 4.340 0.000 0.000 0.212 211 L C 2.704 179.575 176.870 0.002 0.000 1.080 211 L CA 1.311 56.158 54.840 0.012 0.000 0.754 211 L CB -0.430 41.727 42.059 0.162 0.000 0.893 211 L HN 0.236 nan 8.230 nan 0.000 0.433 212 R N -0.218 120.292 120.500 0.016 0.000 2.090 212 R HA -0.035 4.305 4.340 0.000 0.000 0.228 212 R C 2.295 178.576 176.300 -0.032 0.000 1.110 212 R CA 0.989 57.091 56.100 0.004 0.000 0.973 212 R CB -0.177 30.135 30.300 0.021 0.000 0.869 212 R HN 0.329 nan 8.270 nan 0.000 0.440 213 I N 0.853 121.384 120.570 -0.065 0.000 2.286 213 I HA -0.273 3.897 4.170 0.000 0.000 0.248 213 I C 1.892 177.958 176.117 -0.085 0.000 1.115 213 I CA 1.312 62.557 61.300 -0.092 0.000 1.392 213 I CB -0.080 37.833 38.000 -0.145 0.000 1.065 213 I HN 0.169 nan 8.210 nan 0.000 0.418 214 L N 0.244 121.407 121.223 -0.100 0.000 2.492 214 L HA 0.140 4.480 4.340 0.000 0.000 0.223 214 L C 1.443 178.286 176.870 -0.045 0.000 1.132 214 L CA 0.511 55.298 54.840 -0.089 0.000 0.850 214 L CB -0.561 41.414 42.059 -0.139 0.000 0.966 214 L HN 0.478 nan 8.230 nan 0.000 0.454 215 G N 1.375 110.157 108.800 -0.030 0.000 2.246 215 G HA2 -0.273 3.687 3.960 0.000 0.000 0.273 215 G HA3 -0.273 3.687 3.960 0.000 0.000 0.273 215 G C 0.048 174.948 174.900 0.001 0.000 1.055 215 G CA 0.293 45.387 45.100 -0.011 0.000 0.851 215 G HN 0.387 nan 8.290 nan 0.000 0.500 216 K N -1.333 119.074 120.400 0.011 0.000 2.400 216 K HA 0.520 4.840 4.320 0.000 0.000 0.246 216 K C 0.595 177.230 176.600 0.059 0.000 0.995 216 K CA -0.839 55.467 56.287 0.032 0.000 0.840 216 K CB 1.880 34.404 32.500 0.041 0.000 1.293 216 K HN 0.105 nan 8.250 nan 0.000 0.445 217 E N -0.020 120.214 120.200 0.056 0.000 2.431 217 E HA 0.033 4.383 4.350 0.000 0.000 0.200 217 E C -0.069 176.606 176.600 0.124 0.000 0.995 217 E CA 0.035 56.469 56.400 0.056 0.000 0.915 217 E CB 1.043 30.728 29.700 -0.025 0.000 0.930 217 E HN 0.365 nan 8.360 nan 0.000 0.496 218 S N -1.121 114.658 115.700 0.133 0.000 2.618 218 S HA 0.196 4.666 4.470 0.000 0.000 0.277 218 S C 0.586 175.288 174.600 0.169 0.000 1.138 218 S CA -0.335 57.964 58.200 0.165 0.000 0.844 218 S CB 1.464 64.703 63.200 0.064 0.000 1.127 218 S HN 0.052 nan 8.310 nan 0.000 0.474 219 S N 1.994 117.766 115.700 0.120 0.000 2.522 219 S HA 0.077 4.547 4.470 0.000 0.000 0.227 219 S C 1.235 175.852 174.600 0.028 0.000 0.986 219 S CA 0.183 58.448 58.200 0.109 0.000 0.929 219 S CB -0.396 62.708 63.200 -0.161 0.000 0.769 219 S HN 0.725 nan 8.310 nan 0.000 0.529 220 K N 1.596 121.966 120.400 -0.051 0.000 2.148 220 K HA -0.019 4.301 4.320 0.000 0.000 0.204 220 K C 1.534 178.162 176.600 0.047 0.000 1.050 220 K CA 1.235 57.498 56.287 -0.039 0.000 0.942 220 K CB -0.164 32.269 32.500 -0.112 0.000 0.724 220 K HN 0.542 nan 8.250 nan 0.000 0.446 221 E N 0.971 121.209 120.200 0.062 0.000 2.526 221 E HA -0.032 4.318 4.350 0.000 0.000 0.198 221 E C -0.453 176.198 176.600 0.085 0.000 1.091 221 E CA 0.185 56.626 56.400 0.069 0.000 0.880 221 E CB 0.239 29.974 29.700 0.059 0.000 0.873 221 E HN -0.019 nan 8.360 nan 0.000 0.527 222 V N 1.526 121.511 119.914 0.119 0.000 2.448 222 V HA 0.141 4.261 4.120 0.000 0.000 0.295 222 V C 0.351 176.513 176.094 0.112 0.000 1.025 222 V CA -0.580 61.801 62.300 0.136 0.000 0.859 222 V CB 1.854 33.835 31.823 0.263 0.000 0.988 222 V HN 0.059 nan 8.190 nan 0.000 0.431 223 T N 2.548 117.150 114.554 0.080 0.000 2.849 223 T HA 0.237 4.587 4.350 0.000 0.000 0.276 223 T C 1.027 175.768 174.700 0.068 0.000 0.971 223 T CA -0.451 61.687 62.100 0.064 0.000 0.949 223 T CB 1.255 70.149 68.868 0.044 0.000 1.093 223 T HN 0.642 nan 8.240 nan 0.000 0.545 224 E N 0.802 121.036 120.200 0.056 0.000 2.106 224 E HA -0.032 4.318 4.350 0.000 0.000 0.192 224 E C 2.502 179.127 176.600 0.041 0.000 0.984 224 E CA 1.683 58.115 56.400 0.052 0.000 0.806 224 E CB -0.583 29.143 29.700 0.043 0.000 0.750 224 E HN 0.664 nan 8.360 nan 0.000 0.458 225 K N 0.947 121.366 120.400 0.031 0.000 2.057 225 K HA -0.118 4.202 4.320 0.000 0.000 0.206 225 K C 1.882 178.490 176.600 0.013 0.000 1.050 225 K CA 1.653 57.952 56.287 0.020 0.000 0.935 225 K CB -1.037 31.472 32.500 0.015 0.000 0.715 225 K HN 0.107 nan 8.250 nan 0.000 0.439 226 D N 0.765 121.174 120.400 0.015 0.000 2.103 226 D HA -0.147 4.493 4.640 0.000 0.000 0.190 226 D C 1.979 178.274 176.300 -0.009 0.000 0.997 226 D CA 1.536 55.534 54.000 -0.003 0.000 0.833 226 D CB -0.262 40.542 40.800 0.007 0.000 0.961 226 D HN 0.382 nan 8.370 nan 0.000 0.447 227 L N 0.437 121.678 121.223 0.030 0.000 2.081 227 L HA -0.138 4.202 4.340 0.000 0.000 0.212 227 L C 2.504 179.393 176.870 0.030 0.000 1.080 227 L CA 1.441 56.311 54.840 0.051 0.000 0.754 227 L CB -0.620 41.503 42.059 0.107 0.000 0.893 227 L HN 0.100 nan 8.230 nan 0.000 0.433 228 G N -0.822 107.992 108.800 0.024 0.000 2.509 228 G HA2 -0.191 3.769 3.960 0.000 0.000 0.218 228 G HA3 -0.191 3.769 3.960 0.000 0.000 0.218 228 G C 1.748 176.646 174.900 -0.005 0.000 1.124 228 G CA 0.383 45.491 45.100 0.014 0.000 0.776 228 G HN 0.215 nan 8.290 nan 0.000 0.547 229 K N -0.406 119.982 120.400 -0.019 0.000 2.366 229 K HA 0.269 4.589 4.320 0.000 0.000 0.198 229 K C 1.153 177.718 176.600 -0.057 0.000 1.044 229 K CA -0.048 56.217 56.287 -0.038 0.000 0.973 229 K CB -0.245 32.227 32.500 -0.047 0.000 0.767 229 K HN 0.385 nan 8.250 nan 0.000 0.475 230 L N 1.690 122.881 121.223 -0.053 0.000 2.439 230 L HA 0.324 4.664 4.340 0.000 0.000 0.261 230 L C -2.015 174.832 176.870 -0.039 0.000 1.153 230 L CA -2.291 52.510 54.840 -0.067 0.000 0.808 230 L CB 0.320 42.363 42.059 -0.027 0.000 1.126 230 L HN 0.066 nan 8.230 nan 0.000 0.460 231 P HA 0.274 nan 4.420 nan 0.000 0.278 231 P C -2.373 174.959 177.300 0.053 0.000 1.266 231 P CA -1.756 61.337 63.100 -0.012 0.000 0.807 231 P CB 0.255 31.926 31.700 -0.050 0.000 1.094 232 P HA -0.181 nan 4.420 nan 0.000 0.216 232 P C 1.654 178.938 177.300 -0.026 0.000 1.157 232 P CA 1.119 64.225 63.100 0.009 0.000 0.880 232 P CB -0.134 31.560 31.700 -0.010 0.000 0.791 233 L N -1.565 119.623 121.223 -0.058 0.000 2.044 233 L HA -0.104 4.236 4.340 0.000 0.000 0.205 233 L C 2.217 178.895 176.870 -0.319 0.000 1.075 233 L CA 1.950 56.618 54.840 -0.286 0.000 0.747 233 L CB -1.479 40.370 42.059 -0.350 0.000 0.903 233 L HN -0.027 nan 8.230 nan 0.000 0.435 234 H N -0.853 118.142 119.070 -0.124 0.000 2.390 234 H HA -0.132 4.424 4.556 0.000 0.000 0.298 234 H C 2.339 177.732 175.328 0.108 0.000 1.106 234 H CA 1.990 58.045 56.048 0.011 0.000 1.297 234 H CB -0.122 29.641 29.762 0.003 0.000 1.375 234 H HN 0.234 nan 8.280 nan 0.000 0.509 235 R N 0.939 121.545 120.500 0.176 0.000 2.093 235 R HA -0.073 4.267 4.340 0.000 0.000 0.224 235 R C 2.068 178.493 176.300 0.210 0.000 1.101 235 R CA 0.881 57.091 56.100 0.183 0.000 0.979 235 R CB 0.040 30.405 30.300 0.108 0.000 0.877 235 R HN 0.240 nan 8.270 nan 0.000 0.441 236 K N -0.125 120.346 120.400 0.120 0.000 2.026 236 K HA -0.130 4.190 4.320 0.000 0.000 0.208 236 K C 1.977 178.797 176.600 0.367 0.000 1.048 236 K CA 1.551 57.928 56.287 0.150 0.000 0.929 236 K CB -0.156 32.336 32.500 -0.013 0.000 0.713 236 K HN 0.203 nan 8.250 nan 0.000 0.439 237 F N -0.976 119.079 119.950 0.174 0.000 2.259 237 F HA -0.128 4.399 4.527 0.000 0.000 0.298 237 F C 2.056 178.131 175.800 0.458 0.000 1.088 237 F CA 0.009 58.146 58.000 0.229 0.000 1.358 237 F CB 0.016 38.999 39.000 -0.028 0.000 1.040 237 F HN 0.047 nan 8.300 nan 0.000 0.505 238 F N 0.256 120.462 119.950 0.427 0.000 2.387 238 F HA -0.086 4.441 4.527 0.000 0.000 0.294 238 F C 2.424 178.366 175.800 0.237 0.000 1.093 238 F CA 0.763 58.953 58.000 0.316 0.000 1.420 238 F CB -0.262 38.876 39.000 0.229 0.000 1.086 238 F HN -0.268 nan 8.300 nan 0.000 0.531 239 S N -0.404 115.532 115.700 0.394 0.000 2.383 239 S HA -0.268 4.202 4.470 0.000 0.000 0.229 239 S C 1.744 176.445 174.600 0.168 0.000 1.030 239 S CA 1.464 59.816 58.200 0.254 0.000 1.002 239 S CB -0.755 62.578 63.200 0.222 0.000 0.829 239 S HN 0.614 nan 8.310 nan 0.000 0.467 240 Y N 2.237 122.620 120.300 0.137 0.000 2.097 240 Y HA -0.169 4.381 4.550 0.000 0.000 0.282 240 Y C 1.896 177.734 175.900 -0.102 0.000 1.152 240 Y CA 1.465 59.593 58.100 0.046 0.000 1.136 240 Y CB -0.549 37.977 38.460 0.111 0.000 0.975 240 Y HN 0.159 nan 8.280 nan 0.000 0.498 241 I N -0.680 119.747 120.570 -0.239 0.000 2.335 241 I HA -0.311 3.859 4.170 0.000 0.000 0.251 241 I C 2.192 178.041 176.117 -0.446 0.000 1.129 241 I CA 1.194 62.200 61.300 -0.489 0.000 1.402 241 I CB -0.428 37.222 38.000 -0.583 0.000 1.069 241 I HN 0.183 nan 8.210 nan 0.000 0.424 242 V N 0.486 120.228 119.914 -0.286 0.000 2.407 242 V HA -0.167 3.953 4.120 0.000 0.000 0.245 242 V C 2.479 178.501 176.094 -0.120 0.000 1.041 242 V CA 1.546 63.767 62.300 -0.130 0.000 1.040 242 V CB -0.597 31.244 31.823 0.030 0.000 0.671 242 V HN 0.345 nan 8.190 nan 0.000 0.455 243 R N -0.324 120.080 120.500 -0.161 0.000 2.152 243 R HA -0.120 4.220 4.340 0.000 0.000 0.232 243 R C 2.253 178.410 176.300 -0.238 0.000 1.117 243 R CA 1.033 57.038 56.100 -0.159 0.000 0.981 243 R CB -0.165 30.057 30.300 -0.130 0.000 0.870 243 R HN 0.529 nan 8.270 nan 0.000 0.451 244 E N 0.498 120.440 120.200 -0.429 0.000 2.072 244 E HA -0.097 4.253 4.350 0.000 0.000 0.190 244 E C 1.603 178.122 176.600 -0.135 0.000 0.982 244 E CA 0.693 56.882 56.400 -0.353 0.000 0.803 244 E CB -0.070 29.321 29.700 -0.515 0.000 0.755 244 E HN 0.289 nan 8.360 nan 0.000 0.453 245 N N 1.151 119.791 118.700 -0.100 0.000 2.094 245 N HA -0.170 4.570 4.740 0.000 0.000 0.191 245 N C 1.751 177.353 175.510 0.153 0.000 1.023 245 N CA 1.416 54.537 53.050 0.118 0.000 0.857 245 N CB -0.350 38.183 38.487 0.076 0.000 1.013 245 N HN 0.125 nan 8.380 nan 0.000 0.426 246 A N 1.179 124.024 122.820 0.042 0.000 1.933 246 A HA -0.074 4.246 4.320 0.000 0.000 0.218 246 A C 2.277 179.854 177.584 -0.010 0.000 1.175 246 A CA 1.049 53.098 52.037 0.020 0.000 0.628 246 A CB -0.302 18.699 19.000 0.002 0.000 0.814 246 A HN 0.220 nan 8.150 nan 0.000 0.444 247 R N -0.750 119.738 120.500 -0.020 0.000 2.090 247 R HA -0.024 4.316 4.340 0.000 0.000 0.228 247 R C 2.010 178.302 176.300 -0.012 0.000 1.110 247 R CA 1.212 57.300 56.100 -0.020 0.000 0.973 247 R CB -0.382 29.902 30.300 -0.027 0.000 0.869 247 R HN 0.404 nan 8.270 nan 0.000 0.440 248 V N 1.685 121.609 119.914 0.016 0.000 2.295 248 V HA -0.243 3.877 4.120 0.000 0.000 0.246 248 V C 2.327 178.377 176.094 -0.073 0.000 1.049 248 V CA 1.610 63.938 62.300 0.046 0.000 1.024 248 V CB -0.443 31.491 31.823 0.185 0.000 0.648 248 V HN 0.323 nan 8.190 nan 0.000 0.447 249 L N -0.462 120.677 121.223 -0.141 0.000 2.131 249 L HA -0.144 4.196 4.340 0.000 0.000 0.210 249 L C 2.725 179.472 176.870 -0.205 0.000 1.092 249 L CA 1.355 56.029 54.840 -0.276 0.000 0.759 249 L CB -0.603 41.313 42.059 -0.239 0.000 0.903 249 L HN 0.400 nan 8.230 nan 0.000 0.435 250 E N -0.115 120.014 120.200 -0.118 0.000 2.051 250 E HA -0.118 4.232 4.350 0.000 0.000 0.189 250 E C 2.358 178.907 176.600 -0.086 0.000 0.979 250 E CA 0.816 57.163 56.400 -0.088 0.000 0.803 250 E CB -0.114 29.557 29.700 -0.048 0.000 0.761 250 E HN 0.237 nan 8.360 nan 0.000 0.451 251 V N 1.974 121.848 119.914 -0.066 0.000 2.469 251 V HA -0.239 3.881 4.120 0.000 0.000 0.251 251 V C 2.641 178.685 176.094 -0.082 0.000 1.064 251 V CA 1.732 64.006 62.300 -0.044 0.000 1.066 251 V CB -0.507 31.320 31.823 0.006 0.000 0.667 251 V HN 0.210 nan 8.190 nan 0.000 0.461 252 R N -0.031 120.371 120.500 -0.162 0.000 2.075 252 R HA -0.171 4.170 4.340 0.000 0.000 0.232 252 R C 1.984 178.168 176.300 -0.195 0.000 1.126 252 R CA 1.973 57.925 56.100 -0.246 0.000 0.963 252 R CB -0.414 29.555 30.300 -0.551 0.000 0.858 252 R HN 0.499 nan 8.270 nan 0.000 0.435 253 D N 0.210 120.503 120.400 -0.178 0.000 2.144 253 D HA -0.115 4.525 4.640 0.000 0.000 0.199 253 D C 1.644 177.884 176.300 -0.100 0.000 0.984 253 D CA 1.500 55.421 54.000 -0.133 0.000 0.834 253 D CB -0.009 40.722 40.800 -0.115 0.000 0.955 253 D HN 0.396 nan 8.370 nan 0.000 0.465 254 A N 0.599 123.364 122.820 -0.092 0.000 1.930 254 A HA 0.013 4.333 4.320 0.000 0.000 0.215 254 A C 2.252 179.780 177.584 -0.093 0.000 1.176 254 A CA 0.332 52.320 52.037 -0.082 0.000 0.632 254 A CB -0.485 18.474 19.000 -0.069 0.000 0.819 254 A HN 0.170 nan 8.150 nan 0.000 0.445 255 L N -0.546 120.624 121.223 -0.088 0.000 2.156 255 L HA -0.096 4.244 4.340 0.000 0.000 0.208 255 L C 2.856 179.676 176.870 -0.083 0.000 1.095 255 L CA 1.489 56.273 54.840 -0.094 0.000 0.770 255 L CB -0.318 41.716 42.059 -0.043 0.000 0.914 255 L HN 0.466 nan 8.230 nan 0.000 0.439 256 K N 0.238 120.593 120.400 -0.074 0.000 2.589 256 K HA -0.071 4.249 4.320 0.000 0.000 0.192 256 K C 0.623 177.186 176.600 -0.063 0.000 1.029 256 K CA 0.761 57.011 56.287 -0.061 0.000 1.031 256 K CB -0.414 32.043 32.500 -0.072 0.000 0.821 256 K HN 0.390 nan 8.250 nan 0.000 0.502 260 I N 1.325 121.724 120.570 -0.286 0.000 2.700 260 I HA -0.074 4.096 4.170 0.000 0.000 0.261 260 I C 2.047 177.958 176.117 -0.344 0.000 1.219 260 I CA 2.283 63.354 61.300 -0.382 0.000 1.463 260 I CB 0.039 37.676 38.000 -0.604 0.000 1.092 260 I HN 0.352 nan 8.210 nan 0.000 0.452 261 E N 0.351 120.396 120.200 -0.259 0.000 2.107 261 E HA -0.248 4.102 4.350 0.000 0.000 0.191 261 E C 2.291 178.893 176.600 0.004 0.000 0.982 261 E CA 1.331 57.698 56.400 -0.055 0.000 0.809 261 E CB -0.662 29.046 29.700 0.014 0.000 0.756 261 E HN 0.608 nan 8.360 nan 0.000 0.459 262 K N -0.010 120.371 120.400 -0.032 0.000 2.097 262 K HA -0.052 4.268 4.320 0.000 0.000 0.205 262 K C 2.178 178.777 176.600 -0.001 0.000 1.050 262 K CA 1.124 57.404 56.287 -0.011 0.000 0.938 262 K CB -0.175 32.309 32.500 -0.027 0.000 0.718 262 K HN 0.242 nan 8.250 nan 0.000 0.442 263 V N 0.596 120.496 119.914 -0.022 0.000 2.490 263 V HA -0.165 3.955 4.120 0.000 0.000 0.250 263 V C 2.273 178.402 176.094 0.057 0.000 1.061 263 V CA 2.022 64.327 62.300 0.007 0.000 1.064 263 V CB -0.689 31.126 31.823 -0.013 0.000 0.670 263 V HN 0.585 nan 8.190 nan 0.000 0.461 264 G N 0.062 108.908 108.800 0.078 0.000 2.394 264 G HA2 -0.231 3.729 3.960 0.000 0.000 0.214 264 G HA3 -0.231 3.729 3.960 0.000 0.000 0.214 264 G C 1.818 176.788 174.900 0.117 0.000 1.176 264 G CA 1.107 46.290 45.100 0.138 0.000 0.786 264 G HN 0.546 nan 8.290 nan 0.000 0.533 265 K N 0.595 121.055 120.400 0.100 0.000 2.280 265 K HA 0.192 4.512 4.320 0.000 0.000 0.202 265 K C 2.196 178.851 176.600 0.092 0.000 1.047 265 K CA 1.327 57.671 56.287 0.094 0.000 0.942 265 K CB -0.510 32.034 32.500 0.073 0.000 0.739 265 K HN 0.488 nan 8.250 nan 0.000 0.457 266 I N -0.096 120.520 120.570 0.076 0.000 2.703 266 I HA -0.039 4.131 4.170 0.000 0.000 0.259 266 I C 2.178 178.343 176.117 0.080 0.000 1.151 266 I CA 0.473 61.813 61.300 0.067 0.000 1.470 266 I CB 0.065 38.089 38.000 0.040 0.000 1.112 266 I HN 0.176 nan 8.210 nan 0.000 0.437 267 L N -0.086 121.190 121.223 0.089 0.000 2.109 267 L HA -0.111 4.229 4.340 0.000 0.000 0.207 267 L C 2.554 179.484 176.870 0.100 0.000 1.086 267 L CA 1.099 55.994 54.840 0.091 0.000 0.760 267 L CB -1.138 40.978 42.059 0.095 0.000 0.910 267 L HN 0.171 nan 8.230 nan 0.000 0.437 268 T N -0.411 114.214 114.554 0.117 0.000 2.635 268 T HA -0.209 4.141 4.350 0.000 0.000 0.267 268 T C 1.930 176.770 174.700 0.232 0.000 1.040 268 T CA 2.244 64.442 62.100 0.163 0.000 1.156 268 T CB -0.382 68.615 68.868 0.215 0.000 0.863 268 T HN 0.364 nan 8.240 nan 0.000 0.430 269 T N 1.983 116.668 114.554 0.218 0.000 2.759 269 T HA -0.069 4.281 4.350 0.000 0.000 0.269 269 T C 2.338 177.151 174.700 0.188 0.000 1.042 269 T CA 1.158 63.394 62.100 0.227 0.000 1.140 269 T CB -0.570 68.387 68.868 0.148 0.000 0.864 269 T HN 0.448 nan 8.240 nan 0.000 0.455 270 A N 1.188 124.088 122.820 0.133 0.000 1.902 270 A HA -0.181 4.139 4.320 0.000 0.000 0.217 270 A C 2.046 179.691 177.584 0.102 0.000 1.181 270 A CA 2.188 54.297 52.037 0.120 0.000 0.623 270 A CB -0.959 18.097 19.000 0.093 0.000 0.818 270 A HN 0.633 nan 8.150 nan 0.000 0.443 271 H N -1.757 117.266 119.070 -0.079 0.000 2.319 271 H HA -0.193 4.363 4.556 0.000 0.000 0.299 271 H C 1.688 176.826 175.328 -0.317 0.000 1.092 271 H CA 2.197 58.070 56.048 -0.292 0.000 1.302 271 H CB -0.375 29.038 29.762 -0.582 0.000 1.373 271 H HN 0.683 nan 8.280 nan 0.000 0.497 272 W N -0.208 121.090 121.300 -0.002 0.000 2.678 272 W HA 0.027 4.687 4.660 -0.000 0.000 0.256 272 W C 1.753 178.266 176.519 -0.010 0.000 1.280 272 W CA 0.460 57.780 57.345 -0.042 0.000 1.345 272 W CB 0.235 29.728 29.460 0.055 0.000 1.118 272 W HN 0.279 nan 8.180 nan 0.000 0.629 273 D N -0.040 120.482 120.400 0.204 0.000 2.305 273 D HA -0.047 4.593 4.640 0.000 0.000 0.206 273 D C 1.949 178.354 176.300 0.174 0.000 0.974 273 D CA 0.824 54.969 54.000 0.241 0.000 0.871 273 D CB -0.006 40.969 40.800 0.291 0.000 0.947 273 D HN 0.098 nan 8.370 nan 0.000 0.516 274 L N -0.200 121.025 121.223 0.004 0.000 2.109 274 L HA 0.035 4.375 4.340 0.000 0.000 0.207 274 L C 2.322 179.039 176.870 -0.255 0.000 1.086 274 L CA 1.172 55.842 54.840 -0.283 0.000 0.760 274 L CB -0.132 41.771 42.059 -0.259 0.000 0.910 274 L HN 0.034 nan 8.230 nan 0.000 0.437 275 A N -0.539 122.136 122.820 -0.241 0.000 1.903 275 A HA -0.043 4.277 4.320 0.000 0.000 0.213 275 A C 2.222 179.798 177.584 -0.013 0.000 1.185 275 A CA 1.313 53.235 52.037 -0.192 0.000 0.628 275 A CB -0.513 18.325 19.000 -0.270 0.000 0.830 275 A HN 0.368 nan 8.150 nan 0.000 0.446 276 E N -0.197 120.048 120.200 0.075 0.000 2.340 276 E HA 0.021 4.371 4.350 0.000 0.000 0.194 276 E C 1.510 178.177 176.600 0.112 0.000 0.996 276 E CA 0.947 57.416 56.400 0.116 0.000 0.869 276 E CB -0.378 29.415 29.700 0.155 0.000 0.835 276 E HN 0.632 nan 8.360 nan 0.000 0.493 277 N N -1.868 116.901 118.700 0.116 0.000 2.557 277 N HA 0.062 4.802 4.740 0.000 0.000 0.217 277 N C 1.023 176.654 175.510 0.201 0.000 1.062 277 N CA 0.336 53.495 53.050 0.181 0.000 0.863 277 N CB 0.064 38.695 38.487 0.240 0.000 1.390 277 N HN 0.338 nan 8.380 nan 0.000 0.445 278 Y N 2.155 122.328 120.300 -0.211 0.000 2.511 278 Y HA 0.098 4.648 4.550 0.000 0.000 0.279 278 Y C 1.263 176.905 175.900 -0.430 0.000 1.157 278 Y CA 0.968 58.756 58.100 -0.519 0.000 1.300 278 Y CB -0.092 37.757 38.460 -1.020 0.000 1.052 278 Y HN 0.139 nan 8.280 nan 0.000 0.529 279 R N -0.017 120.406 120.500 -0.128 0.000 3.405 279 R HA -0.163 4.177 4.340 0.000 0.000 0.258 279 R C 0.632 176.806 176.300 -0.209 0.000 1.030 279 R CA 1.146 57.191 56.100 -0.092 0.000 0.691 279 R CB -3.475 26.853 30.300 0.047 0.000 1.093 279 R HN 0.719 nan 8.270 nan 0.000 0.448 280 V N -3.815 115.856 119.914 -0.405 0.000 3.276 280 V HA 0.519 4.639 4.120 0.000 0.000 0.319 280 V C 0.976 176.536 176.094 -0.889 0.000 1.427 280 V CA 0.601 62.351 62.300 -0.917 0.000 1.102 280 V CB 0.889 32.306 31.823 -0.678 0.000 1.020 280 V HN 0.793 nan 8.190 nan 0.000 0.456 281 S N 0.212 115.629 115.700 -0.473 0.000 2.481 281 S HA 0.722 5.192 4.470 0.000 0.000 0.267 281 S C 0.368 174.841 174.600 -0.211 0.000 1.174 281 S CA 0.460 58.478 58.200 -0.304 0.000 1.027 281 S CB 1.330 64.380 63.200 -0.250 0.000 1.117 281 S HN 1.227 nan 8.310 nan 0.000 0.495 285 L N 2.195 123.454 121.223 0.061 0.000 2.042 285 L HA -0.150 4.190 4.340 0.000 0.000 0.210 285 L C 2.211 179.184 176.870 0.171 0.000 1.076 285 L CA 3.085 57.985 54.840 0.100 0.000 0.749 285 L CB -1.645 40.447 42.059 0.054 0.000 0.893 285 L HN 0.090 nan 8.230 nan 0.000 0.432 286 D N -1.274 119.270 120.400 0.240 0.000 2.182 286 D HA -0.183 4.457 4.640 0.000 0.000 0.201 286 D C 1.890 178.407 176.300 0.360 0.000 0.986 286 D CA 1.446 55.640 54.000 0.323 0.000 0.847 286 D CB -0.301 40.750 40.800 0.417 0.000 0.942 286 D HN 0.690 nan 8.370 nan 0.000 0.467 287 F N 0.522 120.633 119.950 0.269 0.000 2.075 287 F HA -0.185 4.342 4.527 0.000 0.000 0.297 287 F C 2.096 178.025 175.800 0.216 0.000 1.113 287 F CA 1.027 59.199 58.000 0.287 0.000 1.218 287 F CB -0.490 38.770 39.000 0.434 0.000 0.984 287 F HN -0.079 nan 8.300 nan 0.000 0.472 288 F N 0.234 120.273 119.950 0.148 0.000 2.202 288 F HA -0.189 4.338 4.527 -0.000 0.000 0.301 288 F C 1.860 177.580 175.800 -0.132 0.000 1.082 288 F CA 1.702 59.700 58.000 -0.004 0.000 1.313 288 F CB -0.653 38.373 39.000 0.043 0.000 1.024 288 F HN -0.121 nan 8.300 nan 0.000 0.495 289 V N 0.453 120.229 119.914 -0.229 0.000 2.407 289 V HA -0.181 3.939 4.120 0.000 0.000 0.245 289 V C 2.737 178.723 176.094 -0.178 0.000 1.041 289 V CA 2.274 64.377 62.300 -0.329 0.000 1.040 289 V CB -1.352 30.181 31.823 -0.485 0.000 0.671 289 V HN 0.411 nan 8.190 nan 0.000 0.455 290 K N 0.732 121.105 120.400 -0.045 0.000 2.025 290 K HA -0.160 4.160 4.320 0.000 0.000 0.207 290 K C 2.318 178.797 176.600 -0.202 0.000 1.049 290 K CA 2.059 58.336 56.287 -0.016 0.000 0.933 290 K CB -1.140 31.382 32.500 0.037 0.000 0.714 290 K HN 0.572 nan 8.250 nan 0.000 0.438 291 K N 0.509 120.671 120.400 -0.396 0.000 2.288 291 K HA 0.549 4.869 4.320 0.000 0.000 0.201 291 K C 1.794 178.182 176.600 -0.354 0.000 1.048 291 K CA 0.959 57.004 56.287 -0.404 0.000 0.956 291 K CB -1.013 31.140 32.500 -0.579 0.000 0.746 291 K HN 0.896 nan 8.250 nan 0.000 0.461 298 Y N 1.592 121.901 120.300 0.015 0.000 2.163 298 Y HA 0.298 4.848 4.550 0.000 0.000 0.288 298 Y C 1.804 177.720 175.900 0.027 0.000 1.136 298 Y CA 1.755 59.867 58.100 0.020 0.000 1.147 298 Y CB 0.165 38.640 38.460 0.026 0.000 0.987 298 Y HN 0.989 nan 8.280 nan 0.000 0.509 299 G N -1.466 107.444 108.800 0.184 0.000 2.660 299 G HA2 0.703 4.663 3.960 0.000 0.000 0.290 299 G HA3 0.703 4.663 3.960 0.000 0.000 0.290 299 G C -1.975 172.971 174.900 0.075 0.000 1.432 299 G CA -0.203 44.968 45.100 0.118 0.000 0.807 299 G HN 0.273 nan 8.290 nan 0.000 0.485 300 A N -0.006 122.836 122.820 0.035 0.000 2.587 300 A HA 0.992 5.312 4.320 0.000 0.000 0.293 300 A C -0.627 176.929 177.584 -0.047 0.000 1.087 300 A CA -0.661 51.377 52.037 0.001 0.000 0.692 300 A CB 2.250 21.175 19.000 -0.125 0.000 1.291 300 A HN 1.101 nan 8.150 nan 0.000 0.407 301 R N 0.031 120.510 120.500 -0.035 0.000 2.907 301 R HA 0.423 4.763 4.340 0.000 0.000 0.246 301 R C -0.869 175.426 176.300 -0.008 0.000 1.082 301 R CA -0.241 55.821 56.100 -0.063 0.000 1.003 301 R CB 1.112 31.442 30.300 0.051 0.000 1.261 301 R HN 1.752 nan 8.270 nan 0.000 0.474 302 L N 0.899 122.148 121.223 0.044 0.000 2.499 302 L HA 0.558 4.898 4.340 0.000 0.000 0.281 302 L C -0.209 176.686 176.870 0.042 0.000 1.234 302 L CA 0.587 55.459 54.840 0.053 0.000 0.839 302 L CB 0.814 42.939 42.059 0.109 0.000 1.104 302 L HN 0.815 nan 8.230 nan 0.000 0.500 303 T N 1.292 115.853 114.554 0.011 0.000 2.912 303 T HA 0.744 5.094 4.350 0.000 0.000 0.299 303 T C 0.223 174.917 174.700 -0.011 0.000 1.052 303 T CA 1.004 63.106 62.100 0.003 0.000 0.996 303 T CB 0.706 69.570 68.868 -0.005 0.000 1.070 303 T HN 2.718 nan 8.240 nan 0.000 0.465 304 G N 2.418 111.204 108.800 -0.023 0.000 2.508 304 G HA2 0.129 4.089 3.960 0.000 0.000 0.220 304 G HA3 0.129 4.089 3.960 0.000 0.000 0.220 304 G C 0.970 175.854 174.900 -0.027 0.000 1.287 304 G CA 0.135 45.211 45.100 -0.040 0.000 0.916 304 G HN 1.413 nan 8.290 nan 0.000 0.574 305 A N -0.775 122.053 122.820 0.013 0.000 1.929 305 A HA 0.591 4.911 4.320 0.000 0.000 0.216 305 A C 2.486 180.239 177.584 0.281 0.000 1.176 305 A CA 2.632 54.780 52.037 0.185 0.000 0.628 305 A CB -0.815 18.301 19.000 0.194 0.000 0.816 305 A HN 2.986 nan 8.150 nan 0.000 0.444 306 G N -2.747 106.110 108.800 0.096 0.000 2.500 306 G HA2 0.142 4.102 3.960 0.000 0.000 0.209 306 G HA3 0.142 4.102 3.960 0.000 0.000 0.209 306 G C 0.084 174.975 174.900 -0.016 0.000 1.283 306 G CA -0.390 44.647 45.100 -0.106 0.000 0.960 306 G HN 1.146 nan 8.290 nan 0.000 0.528 307 F N -0.301 119.655 119.950 0.011 0.000 2.985 307 F HA 0.102 4.629 4.527 0.000 0.000 0.303 307 F C 1.996 177.753 175.800 -0.072 0.000 0.976 307 F CA 2.221 60.206 58.000 -0.026 0.000 1.013 307 F CB -1.428 37.566 39.000 -0.010 0.000 1.060 307 F HN 2.526 nan 8.300 nan 0.000 0.780 308 G N -1.099 107.699 108.800 -0.004 0.000 2.826 308 G HA2 0.363 4.323 3.960 0.000 0.000 0.233 308 G HA3 0.363 4.323 3.960 0.000 0.000 0.233 308 G C 1.152 176.031 174.900 -0.035 0.000 1.296 308 G CA 0.651 45.698 45.100 -0.087 0.000 1.001 308 G HN 2.159 nan 8.290 nan 0.000 0.576 309 G N -0.916 107.896 108.800 0.021 0.000 2.582 309 G HA2 0.154 4.114 3.960 0.000 0.000 0.288 309 G HA3 0.154 4.114 3.960 0.000 0.000 0.288 309 G C 0.523 175.503 174.900 0.134 0.000 1.247 309 G CA 1.369 46.523 45.100 0.090 0.000 0.972 309 G HN 2.228 nan 8.290 nan 0.000 0.557 310 S N -0.901 114.845 115.700 0.077 0.000 2.751 310 S HA 0.930 5.400 4.470 0.000 0.000 0.310 310 S C 0.191 174.753 174.600 -0.065 0.000 1.128 310 S CA 0.334 58.558 58.200 0.041 0.000 0.931 310 S CB 1.815 65.049 63.200 0.058 0.000 1.177 310 S HN 2.165 nan 8.310 nan 0.000 0.530 311 A N 0.772 123.494 122.820 -0.163 0.000 2.594 311 A HA 0.814 5.134 4.320 0.000 0.000 0.295 311 A C -0.977 176.527 177.584 -0.133 0.000 1.071 311 A CA -0.816 51.114 52.037 -0.178 0.000 0.685 311 A CB 0.846 19.665 19.000 -0.301 0.000 1.285 311 A HN 0.920 nan 8.150 nan 0.000 0.405 312 I N -1.660 118.941 120.570 0.051 0.000 3.023 312 I HA 0.999 5.169 4.170 0.000 0.000 0.312 312 I C -0.261 176.033 176.117 0.296 0.000 1.056 312 I CA -1.173 60.215 61.300 0.147 0.000 1.033 312 I CB 2.324 40.375 38.000 0.084 0.000 1.233 312 I HN 1.164 nan 8.210 nan 0.000 0.462 313 A N 4.324 127.308 122.820 0.273 0.000 2.513 313 A HA 0.661 4.981 4.320 0.000 0.000 0.296 313 A C -1.261 176.438 177.584 0.192 0.000 1.052 313 A CA -0.596 51.566 52.037 0.209 0.000 0.714 313 A CB 1.268 20.374 19.000 0.176 0.000 1.279 313 A HN 0.726 nan 8.150 nan 0.000 0.397 314 L N 1.862 123.206 121.223 0.202 0.000 2.312 314 L HA 0.774 5.114 4.340 0.000 0.000 0.281 314 L C -0.675 176.362 176.870 0.278 0.000 1.070 314 L CA -0.875 54.141 54.840 0.293 0.000 0.805 314 L CB 1.461 43.737 42.059 0.362 0.000 1.174 314 L HN 0.438 nan 8.230 nan 0.000 0.434 315 V N 0.592 120.683 119.914 0.295 0.000 2.789 315 V HA 0.197 4.317 4.120 0.000 0.000 0.300 315 V C -0.130 176.093 176.094 0.215 0.000 1.184 315 V CA -0.793 61.596 62.300 0.149 0.000 0.930 315 V CB 1.989 33.875 31.823 0.106 0.000 1.041 315 V HN 0.906 nan 8.190 nan 0.000 0.430 316 D N 2.957 123.461 120.400 0.173 0.000 2.487 316 D HA 0.416 5.056 4.640 0.000 0.000 0.243 316 D C 1.218 177.596 176.300 0.131 0.000 1.154 316 D CA 0.601 54.719 54.000 0.196 0.000 0.876 316 D CB 0.904 41.785 40.800 0.135 0.000 1.161 316 D HN 1.044 nan 8.370 nan 0.000 0.478 317 K N 0.076 120.557 120.400 0.135 0.000 2.103 317 K HA 0.024 4.344 4.320 0.000 0.000 0.207 317 K C 1.900 178.552 176.600 0.085 0.000 1.048 317 K CA 2.131 58.485 56.287 0.112 0.000 0.930 317 K CB -1.246 31.318 32.500 0.106 0.000 0.716 317 K HN 1.013 nan 8.250 nan 0.000 0.444 318 D N -0.481 119.962 120.400 0.072 0.000 2.494 318 D HA 0.433 5.073 4.640 0.000 0.000 0.249 318 D C 0.910 177.237 176.300 0.044 0.000 1.223 318 D CA 1.039 55.072 54.000 0.054 0.000 0.865 318 D CB -0.963 39.865 40.800 0.046 0.000 0.974 318 D HN 0.741 nan 8.370 nan 0.000 0.491 319 K N -1.346 119.083 120.400 0.048 0.000 2.929 319 K HA 0.724 5.044 4.320 0.000 0.000 0.155 319 K C 1.340 177.964 176.600 0.040 0.000 1.096 319 K CA 0.808 57.114 56.287 0.031 0.000 1.123 319 K CB -0.644 31.859 32.500 0.006 0.000 0.757 319 K HN 0.721 nan 8.250 nan 0.000 0.405 320 A N 1.185 124.049 122.820 0.073 0.000 1.898 320 A HA 0.258 4.578 4.320 0.000 0.000 0.214 320 A C 2.491 180.151 177.584 0.127 0.000 1.183 320 A CA 2.103 54.203 52.037 0.105 0.000 0.622 320 A CB -0.428 18.653 19.000 0.135 0.000 0.824 320 A HN 0.978 nan 8.150 nan 0.000 0.444 321 K N -0.444 120.032 120.400 0.127 0.000 2.362 321 K HA -0.033 4.287 4.320 0.000 0.000 0.200 321 K C 1.764 178.408 176.600 0.074 0.000 1.046 321 K CA 2.070 58.447 56.287 0.151 0.000 0.952 321 K CB -1.393 31.181 32.500 0.123 0.000 0.753 321 K HN 0.568 nan 8.250 nan 0.000 0.466 322 T N -0.142 114.430 114.554 0.030 0.000 3.044 322 T HA 0.213 4.563 4.350 0.000 0.000 0.255 322 T C 1.963 176.634 174.700 -0.049 0.000 1.073 322 T CA 0.769 62.865 62.100 -0.007 0.000 1.125 322 T CB -0.014 68.852 68.868 -0.003 0.000 0.908 322 T HN 0.379 nan 8.240 nan 0.000 0.480 323 I N 1.458 121.995 120.570 -0.056 0.000 2.339 323 I HA 0.086 4.256 4.170 0.000 0.000 0.245 323 I C 2.893 178.921 176.117 -0.148 0.000 1.096 323 I CA 0.984 62.233 61.300 -0.086 0.000 1.408 323 I CB -0.517 37.445 38.000 -0.064 0.000 1.092 323 I HN 0.299 nan 8.210 nan 0.000 0.423 324 G N 0.574 109.229 108.800 -0.241 0.000 2.418 324 G HA2 -0.341 3.619 3.960 0.000 0.000 0.217 324 G HA3 -0.341 3.619 3.960 0.000 0.000 0.217 324 G C 1.430 175.916 174.900 -0.690 0.000 1.158 324 G CA 1.309 46.062 45.100 -0.578 0.000 0.771 324 G HN 0.457 nan 8.290 nan 0.000 0.545 325 D N 0.745 120.822 120.400 -0.538 0.000 2.158 325 D HA 0.281 4.921 4.640 0.000 0.000 0.197 325 D C 1.650 177.868 176.300 -0.137 0.000 0.995 325 D CA 1.696 55.546 54.000 -0.250 0.000 0.846 325 D CB -0.280 40.476 40.800 -0.075 0.000 0.941 325 D HN 0.729 nan 8.370 nan 0.000 0.456 329 R N 1.199 121.729 120.500 0.050 0.000 2.162 329 R HA 0.059 4.399 4.340 0.000 0.000 0.245 329 R C 1.688 178.027 176.300 0.066 0.000 1.129 329 R CA 3.820 59.946 56.100 0.044 0.000 0.940 329 R CB -1.880 28.433 30.300 0.021 0.000 0.875 329 R HN 2.332 nan 8.270 nan 0.000 0.437 333 A N -0.283 122.480 122.820 -0.095 0.000 2.138 333 A HA 0.559 4.879 4.320 0.000 0.000 0.203 333 A C 2.017 179.447 177.584 -0.258 0.000 1.286 333 A CA 1.567 53.523 52.037 -0.136 0.000 0.929 333 A CB 0.062 19.008 19.000 -0.089 0.000 0.975 333 A HN 1.355 nan 8.150 nan 0.000 0.480 334 K N -0.651 119.470 120.400 -0.464 0.000 2.367 334 K HA 0.607 4.927 4.320 0.000 0.000 0.194 334 K C 0.140 176.113 176.600 -1.046 0.000 1.027 334 K CA 0.415 56.217 56.287 -0.809 0.000 1.075 334 K CB -0.379 31.397 32.500 -1.206 0.000 0.845 334 K HN 0.479 nan 8.250 nan 0.000 0.529 335 F N -1.408 118.400 119.950 -0.236 0.000 2.706 335 F HA 0.402 4.929 4.527 -0.000 0.000 0.328 335 F C 0.954 176.579 175.800 -0.292 0.000 1.123 335 F CA -0.574 57.267 58.000 -0.266 0.000 0.978 335 F CB 2.654 41.551 39.000 -0.171 0.000 1.404 335 F HN -0.097 nan 8.300 nan 0.000 0.497 336 S N -1.706 113.837 115.700 -0.261 0.000 3.082 336 S HA 0.239 4.709 4.470 0.000 0.000 0.253 336 S C -1.441 172.984 174.600 -0.291 0.000 0.961 336 S CA -0.650 57.383 58.200 -0.280 0.000 1.129 336 S CB -0.622 62.391 63.200 -0.312 0.000 1.083 336 S HN 0.511 nan 8.310 nan 0.000 0.605 337 W N 2.491 123.794 121.300 0.005 0.000 2.287 337 W HA 0.572 5.232 4.660 -0.000 0.000 0.313 337 W C 0.867 177.351 176.519 -0.058 0.000 1.267 337 W CA -0.790 56.523 57.345 -0.053 0.000 1.201 337 W CB 0.508 29.888 29.460 -0.133 0.000 1.196 337 W HN 0.249 nan 8.180 nan 0.000 0.536 338 K N 2.577 123.090 120.400 0.188 0.000 2.160 338 K HA 0.445 4.765 4.320 0.000 0.000 0.263 338 K C -0.136 176.511 176.600 0.078 0.000 1.120 338 K CA 0.467 56.825 56.287 0.117 0.000 1.115 338 K CB -0.662 31.913 32.500 0.126 0.000 0.971 338 K HN 0.647 nan 8.250 nan 0.000 0.400 339 A N 2.172 125.021 122.820 0.049 0.000 2.330 339 A HA 0.767 5.087 4.320 0.000 0.000 0.327 339 A C -0.017 177.599 177.584 0.052 0.000 1.155 339 A CA -0.572 51.453 52.037 -0.019 0.000 0.803 339 A CB 0.971 19.962 19.000 -0.015 0.000 1.208 339 A HN 0.804 nan 8.150 nan 0.000 0.477 340 K N 0.572 121.019 120.400 0.079 0.000 2.433 340 K HA 0.804 5.124 4.320 0.000 0.000 0.252 340 K C -1.100 175.419 176.600 -0.135 0.000 1.015 340 K CA -0.648 55.613 56.287 -0.044 0.000 0.860 340 K CB 1.278 33.680 32.500 -0.165 0.000 1.359 340 K HN 1.412 nan 8.250 nan 0.000 0.452 341 Y N -1.291 118.697 120.300 -0.519 0.000 2.512 341 Y HA 0.838 5.388 4.550 -0.000 0.000 0.348 341 Y C -1.541 173.936 175.900 -0.705 0.000 0.990 341 Y CA -1.850 55.980 58.100 -0.451 0.000 1.033 341 Y CB 1.685 40.060 38.460 -0.141 0.000 1.259 341 Y HN 0.572 nan 8.280 nan 0.000 0.461 342 F N 2.906 122.789 119.950 -0.112 0.000 2.536 342 F HA 0.525 5.052 4.527 -0.000 0.000 0.322 342 F C -0.781 174.981 175.800 -0.063 0.000 1.144 342 F CA -1.358 56.520 58.000 -0.203 0.000 0.924 342 F CB 2.029 40.949 39.000 -0.133 0.000 1.181 342 F HN 0.372 nan 8.300 nan 0.000 0.438 343 V N 4.331 124.287 119.914 0.071 0.000 2.508 343 V HA 0.330 4.450 4.120 0.000 0.000 0.281 343 V C -0.085 176.061 176.094 0.087 0.000 1.041 343 V CA -0.324 62.048 62.300 0.121 0.000 1.016 343 V CB 1.051 32.943 31.823 0.115 0.000 0.984 343 V HN 0.592 nan 8.190 nan 0.000 0.478 344 V N 4.259 124.213 119.914 0.068 0.000 2.789 344 V HA 0.859 4.979 4.120 0.000 0.000 0.311 344 V C 0.090 176.174 176.094 -0.018 0.000 1.073 344 V CA -0.452 61.852 62.300 0.006 0.000 0.921 344 V CB 2.249 34.062 31.823 -0.018 0.000 1.009 344 V HN 1.004 nan 8.190 nan 0.000 0.426 345 K N 5.764 126.141 120.400 -0.038 0.000 2.270 345 K HA 0.877 5.197 4.320 0.000 0.000 0.255 345 K C -2.994 173.564 176.600 -0.070 0.000 0.936 345 K CA -1.934 54.334 56.287 -0.031 0.000 0.809 345 K CB 1.459 33.965 32.500 0.009 0.000 1.131 345 K HN 0.562 nan 8.250 nan 0.000 0.427 346 P HA 0.186 nan 4.420 nan 0.000 0.267 346 P C -0.317 176.961 177.300 -0.036 0.000 1.201 346 P CA -0.017 63.032 63.100 -0.085 0.000 0.775 346 P CB 0.976 32.631 31.700 -0.075 0.000 0.854 347 S N 0.720 116.403 115.700 -0.030 0.000 2.570 347 S HA 0.319 4.789 4.470 0.000 0.000 0.270 347 S C -1.117 173.492 174.600 0.015 0.000 1.149 347 S CA -0.886 57.318 58.200 0.006 0.000 0.837 347 S CB 0.897 64.099 63.200 0.003 0.000 1.124 347 S HN 0.201 nan 8.310 nan 0.000 0.465 348 D N 1.689 122.109 120.400 0.032 0.000 2.378 348 D HA 0.365 5.005 4.640 0.000 0.000 0.238 348 D C 0.905 177.226 176.300 0.035 0.000 1.180 348 D CA 0.638 54.644 54.000 0.010 0.000 0.895 348 D CB 0.640 41.438 40.800 -0.003 0.000 1.192 348 D HN 0.699 nan 8.370 nan 0.000 0.438 349 G N -0.318 108.479 108.800 -0.005 0.000 2.563 349 G HA2 0.419 4.379 3.960 0.000 0.000 0.283 349 G HA3 0.419 4.379 3.960 0.000 0.000 0.283 349 G C 0.421 175.301 174.900 -0.033 0.000 1.309 349 G CA -0.513 44.571 45.100 -0.026 0.000 1.022 349 G HN 0.359 nan 8.290 nan 0.000 0.501 350 V N 0.000 119.879 119.914 -0.059 0.000 2.409 350 V HA 0.000 4.120 4.120 0.000 0.000 0.244 350 V CA 0.000 62.266 62.300 -0.056 0.000 1.235 350 V CB 0.000 31.775 31.823 -0.080 0.000 1.184 350 V HN 0.000 nan 8.190 nan 0.000 0.556