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 2i2d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKYMITSKGD EKSDLLRLNM IAGFGEYDME YDDVEPEIVI SIGGDGTFLS DATA SEQUENCE AFHQYEERLD EIAFIGIHTX XXGFYADWRP AEADKLVKLL AKGEYQKVSY DATA SEQUENCE PLLKTTVKYX XXXXEATYLA LNESTVKSSG GPFVVDVVIN DIHFERFRGD DATA SEQUENCE GLCMSTPSGT TAYNKSLGGA LMHPSIEAMQ LTEMASINNR VYRTIGSPLV DATA SEQUENCE FPKHHVVSLQ PVNDKDFQIS VDHLSILHRD VQEIRYEVSA KKIHFARFRS DATA SEQUENCE FPFWRRVHDS FIE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 K N 1.786 122.154 120.400 -0.054 0.000 2.326 2 K HA 0.492 4.811 4.320 -0.002 0.000 0.275 2 K C -1.280 175.231 176.600 -0.148 0.000 1.018 2 K CA -0.059 56.160 56.287 -0.113 0.000 0.962 2 K CB 0.665 33.075 32.500 -0.150 0.000 0.953 2 K HN 0.592 nan 8.250 nan 0.000 0.475 3 Y N -0.467 119.589 120.300 -0.407 0.000 2.609 3 Y HA 0.566 5.115 4.550 -0.002 0.000 0.336 3 Y C -1.265 174.206 175.900 -0.716 0.000 1.129 3 Y CA -1.593 56.190 58.100 -0.528 0.000 1.040 3 Y CB 1.204 39.297 38.460 -0.612 0.000 1.310 3 Y HN 0.585 nan 8.280 nan 0.000 0.460 4 M N 2.181 121.334 119.600 -0.745 0.000 2.664 4 M HA 0.819 5.297 4.480 -0.002 0.000 0.279 4 M C -2.291 173.862 176.300 -0.244 0.000 1.275 4 M CA -0.938 53.770 55.300 -0.986 0.000 0.829 4 M CB 2.332 34.453 32.600 -0.797 0.000 1.727 4 M HN 0.558 nan 8.290 nan 0.000 0.459 5 I N 1.223 121.803 120.570 0.015 0.000 2.499 5 I HA 0.570 4.739 4.170 -0.002 0.000 0.288 5 I C -0.528 175.709 176.117 0.201 0.000 1.048 5 I CA -0.705 60.713 61.300 0.198 0.000 1.062 5 I CB 2.542 40.746 38.000 0.339 0.000 1.238 5 I HN 0.968 nan 8.210 nan 0.000 0.426 6 T N 1.431 116.087 114.554 0.171 0.000 2.928 6 T HA 0.602 4.950 4.350 -0.002 0.000 0.284 6 T C -0.245 174.550 174.700 0.157 0.000 1.008 6 T CA -0.687 61.511 62.100 0.164 0.000 1.057 6 T CB 1.945 70.909 68.868 0.159 0.000 1.018 6 T HN 0.511 nan 8.240 nan 0.000 0.493 7 S N 0.219 115.999 115.700 0.133 0.000 2.526 7 S HA 0.358 4.826 4.470 -0.002 0.000 0.293 7 S C 0.856 175.518 174.600 0.102 0.000 1.092 7 S CA -0.948 57.324 58.200 0.119 0.000 0.980 7 S CB 1.662 64.924 63.200 0.103 0.000 1.048 7 S HN 0.912 nan 8.310 nan 0.000 0.483 8 K N 2.571 123.032 120.400 0.101 0.000 2.442 8 K HA -0.048 4.270 4.320 -0.002 0.000 0.199 8 K C 1.229 177.868 176.600 0.064 0.000 1.044 8 K CA 1.335 57.672 56.287 0.084 0.000 0.941 8 K CB -0.764 31.788 32.500 0.087 0.000 0.759 8 K HN 1.219 nan 8.250 nan 0.000 0.472 9 G N 1.929 110.767 108.800 0.063 0.000 2.162 9 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.260 9 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.260 9 G C -0.201 174.724 174.900 0.042 0.000 0.976 9 G CA 0.593 45.723 45.100 0.051 0.000 0.655 9 G HN 0.666 nan 8.290 nan 0.000 0.533 10 D N -0.586 119.841 120.400 0.044 0.000 2.423 10 D HA 0.625 5.264 4.640 -0.002 0.000 0.255 10 D C 1.300 177.621 176.300 0.035 0.000 1.174 10 D CA 0.497 54.519 54.000 0.037 0.000 1.008 10 D CB -0.005 40.817 40.800 0.038 0.000 1.101 10 D HN 0.533 nan 8.370 nan 0.000 0.516 11 E N -0.071 120.146 120.200 0.028 0.000 2.023 11 E HA -0.214 4.135 4.350 -0.002 0.000 0.196 11 E C 2.262 178.878 176.600 0.026 0.000 1.003 11 E CA 3.101 59.515 56.400 0.024 0.000 0.809 11 E CB -1.602 28.109 29.700 0.019 0.000 0.755 11 E HN 0.739 nan 8.360 nan 0.000 0.449 12 K N 0.567 120.983 120.400 0.026 0.000 2.089 12 K HA -0.151 4.167 4.320 -0.002 0.000 0.210 12 K C 2.605 179.224 176.600 0.032 0.000 1.048 12 K CA 2.150 58.452 56.287 0.025 0.000 0.926 12 K CB -1.133 31.381 32.500 0.024 0.000 0.714 12 K HN 0.409 nan 8.250 nan 0.000 0.448 13 S N 0.894 116.619 115.700 0.043 0.000 2.377 13 S HA -0.072 4.397 4.470 -0.002 0.000 0.223 13 S C 1.868 176.504 174.600 0.060 0.000 1.030 13 S CA 0.907 59.141 58.200 0.058 0.000 0.970 13 S CB -0.173 63.070 63.200 0.071 0.000 0.830 13 S HN 0.660 nan 8.310 nan 0.000 0.473 14 D N 1.782 122.213 120.400 0.052 0.000 2.117 14 D HA -0.053 4.585 4.640 -0.002 0.000 0.197 14 D C 2.303 178.628 176.300 0.042 0.000 0.987 14 D CA 1.337 55.366 54.000 0.049 0.000 0.829 14 D CB -0.770 40.053 40.800 0.038 0.000 0.961 14 D HN 0.351 nan 8.370 nan 0.000 0.460 15 L N 0.186 121.428 121.223 0.032 0.000 2.093 15 L HA 0.025 4.363 4.340 -0.002 0.000 0.208 15 L C 2.480 179.365 176.870 0.025 0.000 1.085 15 L CA 1.468 56.323 54.840 0.024 0.000 0.755 15 L CB -1.540 40.528 42.059 0.016 0.000 0.904 15 L HN 0.117 nan 8.230 nan 0.000 0.435 16 L N -0.675 120.566 121.223 0.029 0.000 2.093 16 L HA -0.111 4.228 4.340 -0.002 0.000 0.208 16 L C 2.814 179.710 176.870 0.044 0.000 1.085 16 L CA 2.220 57.074 54.840 0.024 0.000 0.755 16 L CB -0.685 41.388 42.059 0.023 0.000 0.904 16 L HN 0.596 nan 8.230 nan 0.000 0.435 17 R N -0.649 119.895 120.500 0.074 0.000 2.073 17 R HA -0.163 4.175 4.340 -0.002 0.000 0.234 17 R C 2.250 178.620 176.300 0.117 0.000 1.134 17 R CA 1.907 58.079 56.100 0.120 0.000 0.952 17 R CB -0.430 29.949 30.300 0.131 0.000 0.850 17 R HN 0.420 nan 8.270 nan 0.000 0.433 18 L N 0.917 122.184 121.223 0.072 0.000 2.083 18 L HA -0.190 4.149 4.340 -0.002 0.000 0.209 18 L C 2.111 179.012 176.870 0.052 0.000 1.083 18 L CA 1.115 55.988 54.840 0.055 0.000 0.752 18 L CB -0.612 41.463 42.059 0.027 0.000 0.899 18 L HN 0.293 nan 8.230 nan 0.000 0.433 19 N N -0.119 118.598 118.700 0.029 0.000 2.188 19 N HA -0.124 4.614 4.740 -0.002 0.000 0.184 19 N C 1.899 177.393 175.510 -0.027 0.000 1.018 19 N CA 1.297 54.347 53.050 -0.001 0.000 0.858 19 N CB -0.130 38.345 38.487 -0.020 0.000 0.989 19 N HN 0.326 nan 8.380 nan 0.000 0.426 20 M N 0.082 119.672 119.600 -0.018 0.000 2.099 20 M HA -0.052 4.426 4.480 -0.002 0.000 0.262 20 M C 1.992 178.329 176.300 0.061 0.000 1.067 20 M CA 1.137 56.373 55.300 -0.107 0.000 1.124 20 M CB -0.322 32.263 32.600 -0.025 0.000 1.353 20 M HN 0.050 nan 8.290 nan 0.000 0.410 21 I N 0.527 121.281 120.570 0.306 0.000 2.118 21 I HA -0.325 3.844 4.170 -0.002 0.000 0.241 21 I C 2.775 179.061 176.117 0.281 0.000 1.070 21 I CA 1.527 63.096 61.300 0.448 0.000 1.327 21 I CB -0.676 37.502 38.000 0.296 0.000 1.034 21 I HN 0.289 nan 8.210 nan 0.000 0.405 22 A N 0.940 123.840 122.820 0.133 0.000 1.883 22 A HA -0.164 4.155 4.320 -0.002 0.000 0.217 22 A C 2.454 180.071 177.584 0.055 0.000 1.186 22 A CA 2.045 54.128 52.037 0.077 0.000 0.624 22 A CB -1.530 17.489 19.000 0.031 0.000 0.822 22 A HN 0.485 nan 8.150 nan 0.000 0.444 23 G N -1.416 107.373 108.800 -0.018 0.000 2.440 23 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.218 23 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.218 23 G C 1.435 176.351 174.900 0.026 0.000 1.154 23 G CA 1.049 46.106 45.100 -0.072 0.000 0.767 23 G HN 0.498 nan 8.290 nan 0.000 0.552 24 F N 1.338 121.338 119.950 0.083 0.000 2.234 24 F HA 0.039 4.565 4.527 -0.003 0.000 0.299 24 F C 2.894 178.800 175.800 0.177 0.000 1.087 24 F CA 0.374 58.429 58.000 0.092 0.000 1.340 24 F CB -0.079 38.841 39.000 -0.133 0.000 1.031 24 F HN 0.224 nan 8.300 nan 0.000 0.500 25 G N -0.308 108.677 108.800 0.308 0.000 2.485 25 G HA2 -0.225 3.733 3.960 -0.002 0.000 0.221 25 G HA3 -0.225 3.733 3.960 -0.002 0.000 0.221 25 G C 1.367 176.329 174.900 0.103 0.000 1.115 25 G CA 0.714 45.928 45.100 0.191 0.000 0.751 25 G HN 0.226 nan 8.290 nan 0.000 0.567 26 E N -0.526 119.697 120.200 0.039 0.000 2.502 26 E HA 0.146 4.495 4.350 -0.002 0.000 0.194 26 E C -0.313 176.041 176.600 -0.411 0.000 1.062 26 E CA 0.161 56.442 56.400 -0.198 0.000 0.867 26 E CB 0.021 29.533 29.700 -0.314 0.000 0.888 26 E HN 0.576 nan 8.360 nan 0.000 0.510 27 Y N -0.322 120.025 120.300 0.077 0.000 2.790 27 Y HA 0.510 5.058 4.550 -0.002 0.000 0.323 27 Y C 0.222 176.178 175.900 0.092 0.000 1.230 27 Y CA -0.747 57.402 58.100 0.081 0.000 1.121 27 Y CB 1.182 39.706 38.460 0.106 0.000 1.328 27 Y HN -0.177 nan 8.280 nan 0.000 0.514 28 D N 0.474 121.031 120.400 0.262 0.000 2.479 28 D HA 0.609 5.247 4.640 -0.002 0.000 0.246 28 D C -0.817 175.560 176.300 0.129 0.000 1.336 28 D CA -0.620 53.480 54.000 0.168 0.000 0.967 28 D CB 1.146 nan 40.800 nan 0.000 1.275 28 D HN 0.618 nan 8.370 nan 0.000 0.577 29 M N 0.625 120.292 119.600 0.111 0.000 3.694 29 M HA -0.038 4.441 4.480 -0.002 0.000 0.169 29 M C -0.556 175.871 176.300 0.211 0.000 1.424 29 M CA -0.253 55.132 55.300 0.143 0.000 0.983 29 M CB -1.210 31.512 32.600 0.204 0.000 1.401 29 M HN 0.801 nan 8.290 nan 0.000 0.478 30 E N -0.299 120.008 120.200 0.177 0.000 2.212 30 E HA 0.655 5.004 4.350 -0.002 0.000 0.268 30 E C -0.851 175.736 176.600 -0.022 0.000 0.902 30 E CA -1.103 55.380 56.400 0.139 0.000 0.779 30 E CB 1.642 31.377 29.700 0.059 0.000 1.172 30 E HN 0.349 nan 8.360 nan 0.000 0.409 31 Y N 2.210 122.333 120.300 -0.295 0.000 2.465 31 Y HA 0.230 4.778 4.550 -0.003 0.000 0.331 31 Y C -0.774 174.896 175.900 -0.382 0.000 1.102 31 Y CA 0.576 58.256 58.100 -0.699 0.000 1.358 31 Y CB 0.890 39.040 38.460 -0.516 0.000 1.213 31 Y HN 0.648 nan 8.280 nan 0.000 0.525 32 D N 4.679 124.727 120.400 -0.587 0.000 2.613 32 D HA 0.081 4.720 4.640 -0.002 0.000 0.230 32 D C -0.716 175.345 176.300 -0.398 0.000 1.365 32 D CA -0.594 53.226 54.000 -0.300 0.000 0.976 32 D CB 0.774 41.458 40.800 -0.193 0.000 1.415 32 D HN 0.681 nan 8.370 nan 0.000 0.589 33 D N 2.145 122.416 120.400 -0.215 0.000 2.328 33 D HA 0.008 4.647 4.640 -0.002 0.000 0.221 33 D C 1.166 177.522 176.300 0.092 0.000 1.072 33 D CA 0.091 54.041 54.000 -0.084 0.000 0.850 33 D CB 0.362 41.196 40.800 0.056 0.000 0.922 33 D HN 0.173 nan 8.370 nan 0.000 0.516 34 V N 0.113 120.040 119.914 0.020 0.000 2.436 34 V HA 0.216 4.335 4.120 -0.002 0.000 0.240 34 V C 1.621 177.744 176.094 0.048 0.000 1.040 34 V CA 1.699 64.030 62.300 0.052 0.000 1.052 34 V CB -0.628 31.201 31.823 0.011 0.000 0.707 34 V HN 0.441 nan 8.190 nan 0.000 0.469 35 E N 1.534 121.708 120.200 -0.044 0.000 3.651 35 E HA 0.450 4.798 4.350 -0.002 0.000 0.220 35 E C -2.766 173.725 176.600 -0.182 0.000 1.222 35 E CA -1.769 54.580 56.400 -0.085 0.000 1.114 35 E CB 0.073 29.737 29.700 -0.060 0.000 1.278 35 E HN 0.473 nan 8.360 nan 0.000 0.412 36 P HA 0.254 nan 4.420 nan 0.000 0.274 36 P C -0.008 177.090 177.300 -0.337 0.000 1.231 36 P CA 0.068 62.936 63.100 -0.386 0.000 0.790 36 P CB 1.538 32.880 31.700 -0.596 0.000 0.951 37 E N 0.379 120.418 120.200 -0.267 0.000 2.431 37 E HA 0.150 4.499 4.350 -0.002 0.000 0.200 37 E C 0.198 176.640 176.600 -0.262 0.000 0.995 37 E CA 0.320 56.588 56.400 -0.220 0.000 0.915 37 E CB 0.303 29.928 29.700 -0.124 0.000 0.930 37 E HN 0.343 nan 8.360 nan 0.000 0.496 38 I N 1.874 122.267 120.570 -0.295 0.000 2.466 38 I HA 0.278 4.447 4.170 -0.002 0.000 0.289 38 I C -0.557 175.328 176.117 -0.386 0.000 1.026 38 I CA -0.813 60.304 61.300 -0.304 0.000 1.078 38 I CB 1.931 39.803 38.000 -0.214 0.000 1.249 38 I HN -0.260 nan 8.210 nan 0.000 0.429 39 V N 7.288 126.917 119.914 -0.475 0.000 2.378 39 V HA 0.478 4.597 4.120 -0.002 0.000 0.288 39 V C 0.077 176.096 176.094 -0.124 0.000 1.016 39 V CA -0.454 61.582 62.300 -0.441 0.000 0.840 39 V CB 2.094 33.441 31.823 -0.793 0.000 0.994 39 V HN 0.439 nan 8.190 nan 0.000 0.431 40 I N 3.548 124.118 120.570 -0.000 0.000 2.354 40 I HA 0.434 4.603 4.170 -0.002 0.000 0.292 40 I C 0.310 176.539 176.117 0.187 0.000 0.989 40 I CA -0.060 61.320 61.300 0.133 0.000 1.188 40 I CB 1.775 39.859 38.000 0.141 0.000 1.342 40 I HN 0.494 nan 8.210 nan 0.000 0.457 41 S N 7.048 122.916 115.700 0.280 0.000 2.437 41 S HA 0.660 5.128 4.470 -0.002 0.000 0.305 41 S C -0.495 174.279 174.600 0.290 0.000 1.109 41 S CA -0.527 57.850 58.200 0.295 0.000 1.099 41 S CB 0.483 63.922 63.200 0.399 0.000 1.004 41 S HN 0.406 nan 8.310 nan 0.000 0.475 42 I N 4.574 125.278 120.570 0.224 0.000 2.382 42 I HA 0.679 4.848 4.170 -0.002 0.000 0.286 42 I C 0.802 177.024 176.117 0.176 0.000 1.002 42 I CA -0.380 61.033 61.300 0.188 0.000 1.135 42 I CB 1.280 39.364 38.000 0.141 0.000 1.288 42 I HN 0.877 nan 8.210 nan 0.000 0.448 43 G N 4.355 113.266 108.800 0.185 0.000 2.350 43 G HA2 0.245 4.203 3.960 -0.002 0.000 0.085 43 G HA3 0.245 4.203 3.960 -0.002 0.000 0.085 43 G C -0.477 174.542 174.900 0.197 0.000 1.159 43 G CA -0.070 45.130 45.100 0.165 0.000 1.146 43 G HN 0.804 nan 8.290 nan 0.000 0.449 44 G N -1.265 107.650 108.800 0.191 0.000 2.971 44 G HA2 0.504 4.462 3.960 -0.002 0.000 0.235 44 G HA3 0.504 4.462 3.960 -0.002 0.000 0.235 44 G C 0.109 175.161 174.900 0.253 0.000 1.351 44 G CA 0.885 46.100 45.100 0.192 0.000 1.039 44 G HN 0.337 nan 8.290 nan 0.000 0.563 45 D N -0.345 120.192 120.400 0.229 0.000 2.183 45 D HA -0.034 4.605 4.640 -0.002 0.000 0.203 45 D C 2.529 179.037 176.300 0.346 0.000 0.969 45 D CA 1.353 55.549 54.000 0.327 0.000 0.842 45 D CB -0.449 40.502 40.800 0.253 0.000 0.957 45 D HN 0.388 nan 8.370 nan 0.000 0.484 46 G N 0.228 109.159 108.800 0.217 0.000 2.440 46 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.218 46 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.218 46 G C 1.688 176.682 174.900 0.157 0.000 1.154 46 G CA 1.560 46.745 45.100 0.142 0.000 0.767 46 G HN 0.232 nan 8.290 nan 0.000 0.552 47 T N 0.610 115.274 114.554 0.183 0.000 2.746 47 T HA -0.135 4.213 4.350 -0.002 0.000 0.267 47 T C 1.956 176.805 174.700 0.248 0.000 1.039 47 T CA 1.170 63.383 62.100 0.189 0.000 1.142 47 T CB -0.314 68.672 68.868 0.197 0.000 0.866 47 T HN 0.249 nan 8.240 nan 0.000 0.444 48 F N 1.436 121.502 119.950 0.193 0.000 2.134 48 F HA -0.065 4.460 4.527 -0.003 0.000 0.299 48 F C 1.912 177.793 175.800 0.135 0.000 1.097 48 F CA 0.823 58.941 58.000 0.197 0.000 1.264 48 F CB -0.271 38.881 39.000 0.254 0.000 1.001 48 F HN -0.021 nan 8.300 nan 0.000 0.479 49 L N -0.135 121.296 121.223 0.347 0.000 2.042 49 L HA -0.228 4.111 4.340 -0.002 0.000 0.210 49 L C 2.580 179.632 176.870 0.304 0.000 1.076 49 L CA 1.784 56.798 54.840 0.291 0.000 0.749 49 L CB -1.793 40.465 42.059 0.331 0.000 0.893 49 L HN 0.129 nan 8.230 nan 0.000 0.432 50 S N -0.315 115.511 115.700 0.210 0.000 2.368 50 S HA -0.159 4.309 4.470 -0.002 0.000 0.225 50 S C 2.130 176.805 174.600 0.125 0.000 1.030 50 S CA 1.103 59.402 58.200 0.165 0.000 0.999 50 S CB -0.264 62.997 63.200 0.100 0.000 0.844 50 S HN 0.530 nan 8.310 nan 0.000 0.459 51 A N 1.182 124.052 122.820 0.083 0.000 1.877 51 A HA -0.086 4.232 4.320 -0.002 0.000 0.216 51 A C 1.900 179.585 177.584 0.168 0.000 1.186 51 A CA 1.549 53.663 52.037 0.127 0.000 0.620 51 A CB -0.936 18.098 19.000 0.055 0.000 0.822 51 A HN 0.509 nan 8.150 nan 0.000 0.443 52 F N 0.383 120.140 119.950 -0.322 0.000 2.095 52 F HA -0.246 4.279 4.527 -0.004 0.000 0.298 52 F C 2.375 178.029 175.800 -0.243 0.000 1.104 52 F CA 2.342 60.016 58.000 -0.543 0.000 1.232 52 F CB -0.396 38.115 39.000 -0.816 0.000 0.987 52 F HN 0.385 nan 8.300 nan 0.000 0.475 53 H N -0.336 118.623 119.070 -0.185 0.000 2.502 53 H HA -0.076 4.481 4.556 0.001 0.000 0.283 53 H C 2.206 177.408 175.328 -0.209 0.000 1.015 53 H CA 1.293 57.203 56.048 -0.231 0.000 1.298 53 H CB -0.311 29.454 29.762 0.005 0.000 1.411 53 H HN 0.508 nan 8.280 nan 0.000 0.556 54 Q N 0.279 120.023 119.800 -0.092 0.000 2.084 54 Q HA -0.159 4.179 4.340 -0.002 0.000 0.202 54 Q C 0.302 175.998 176.000 -0.507 0.000 0.978 54 Q CA 1.371 56.984 55.803 -0.318 0.000 0.844 54 Q CB 0.227 28.726 28.738 -0.397 0.000 0.898 54 Q HN 0.441 nan 8.270 nan 0.000 0.426 55 Y N -0.017 120.228 120.300 -0.090 0.000 2.734 55 Y HA 0.148 4.697 4.550 -0.001 0.000 0.278 55 Y C 0.812 176.621 175.900 -0.151 0.000 1.108 55 Y CA -0.270 57.780 58.100 -0.084 0.000 1.211 55 Y CB 0.317 38.752 38.460 -0.042 0.000 1.182 55 Y HN 0.270 nan 8.280 nan 0.000 0.547 56 E N -0.839 119.231 120.200 -0.216 0.000 2.274 56 E HA -0.158 4.190 4.350 -0.002 0.000 0.194 56 E C 0.900 177.417 176.600 -0.138 0.000 0.996 56 E CA 1.076 57.262 56.400 -0.356 0.000 0.840 56 E CB 0.054 29.441 29.700 -0.521 0.000 0.772 56 E HN 0.291 nan 8.360 nan 0.000 0.491 57 E N 0.761 120.918 120.200 -0.070 0.000 2.482 57 E HA 0.034 4.382 4.350 -0.002 0.000 0.196 57 E C 0.871 177.473 176.600 0.004 0.000 1.047 57 E CA 0.447 56.830 56.400 -0.027 0.000 0.869 57 E CB 0.206 29.890 29.700 -0.026 0.000 0.836 57 E HN 0.157 nan 8.360 nan 0.000 0.520 58 R N -0.254 120.263 120.500 0.028 0.000 2.659 58 R HA 0.272 4.611 4.340 -0.002 0.000 0.418 58 R C 0.921 177.253 176.300 0.054 0.000 1.076 58 R CA -0.075 56.047 56.100 0.037 0.000 1.093 58 R CB 0.368 30.698 30.300 0.050 0.000 1.400 58 R HN 0.138 nan 8.270 nan 0.000 0.583 59 L N -0.002 121.274 121.223 0.088 0.000 2.141 59 L HA -0.152 4.187 4.340 -0.002 0.000 0.209 59 L C 1.700 178.714 176.870 0.240 0.000 1.094 59 L CA 1.271 56.221 54.840 0.182 0.000 0.763 59 L CB -0.191 41.961 42.059 0.155 0.000 0.908 59 L HN 0.148 nan 8.230 nan 0.000 0.437 60 D N 0.057 120.553 120.400 0.160 0.000 2.269 60 D HA -0.152 4.486 4.640 -0.002 0.000 0.208 60 D C 1.798 178.097 176.300 -0.002 0.000 0.963 60 D CA 0.891 54.970 54.000 0.131 0.000 0.864 60 D CB 0.286 41.135 40.800 0.082 0.000 0.936 60 D HN 0.237 nan 8.370 nan 0.000 0.505 61 E N -0.944 119.250 120.200 -0.010 0.000 2.452 61 E HA 0.261 4.610 4.350 -0.002 0.000 0.197 61 E C 0.050 176.580 176.600 -0.116 0.000 1.022 61 E CA 0.092 56.451 56.400 -0.069 0.000 0.890 61 E CB 0.860 30.521 29.700 -0.066 0.000 0.918 61 E HN 0.303 nan 8.360 nan 0.000 0.496 62 I N 0.763 121.264 120.570 -0.115 0.000 2.441 62 I HA 0.469 4.637 4.170 -0.002 0.000 0.295 62 I C -0.549 175.456 176.117 -0.187 0.000 0.994 62 I CA -1.202 59.933 61.300 -0.275 0.000 1.144 62 I CB 1.843 39.511 38.000 -0.552 0.000 1.314 62 I HN -0.116 nan 8.210 nan 0.000 0.445 63 A N 6.497 129.180 122.820 -0.227 0.000 2.271 63 A HA 0.699 5.017 4.320 -0.002 0.000 0.317 63 A C -0.913 176.544 177.584 -0.212 0.000 1.245 63 A CA -0.309 51.671 52.037 -0.094 0.000 0.857 63 A CB 0.175 19.168 19.000 -0.012 0.000 1.175 63 A HN 0.522 nan 8.150 nan 0.000 0.512 64 F N 1.587 121.506 119.950 -0.051 0.000 2.375 64 F HA 0.619 5.145 4.527 -0.002 0.000 0.333 64 F C 0.157 176.124 175.800 0.280 0.000 1.104 64 F CA -0.003 58.019 58.000 0.037 0.000 1.149 64 F CB 1.448 40.428 39.000 -0.033 0.000 1.190 64 F HN 0.334 nan 8.300 nan 0.000 0.533 65 I N 1.209 122.093 120.570 0.524 0.000 2.686 65 I HA 0.579 4.747 4.170 -0.002 0.000 0.295 65 I C -0.080 176.414 176.117 0.627 0.000 1.114 65 I CA -0.448 61.172 61.300 0.534 0.000 1.038 65 I CB 2.182 40.348 38.000 0.276 0.000 1.238 65 I HN 0.593 nan 8.210 nan 0.000 0.420 66 G N 5.671 114.843 108.800 0.620 0.000 2.470 66 G HA2 0.796 4.755 3.960 -0.002 0.000 0.320 66 G HA3 0.796 4.755 3.960 -0.002 0.000 0.320 66 G C -0.932 174.241 174.900 0.455 0.000 1.245 66 G CA -0.444 44.990 45.100 0.556 0.000 0.935 66 G HN 0.459 nan 8.290 nan 0.000 0.476 67 I N 1.689 122.473 120.570 0.357 0.000 2.404 67 I HA 0.273 4.442 4.170 -0.002 0.000 0.293 67 I C -0.331 175.934 176.117 0.247 0.000 0.992 67 I CA -1.105 60.359 61.300 0.273 0.000 1.149 67 I CB 1.985 40.080 38.000 0.158 0.000 1.315 67 I HN 0.744 nan 8.210 nan 0.000 0.446 68 H N 2.627 121.794 119.070 0.162 0.000 2.556 68 H HA 0.574 5.128 4.556 -0.003 0.000 0.310 68 H C -0.240 175.137 175.328 0.082 0.000 1.057 68 H CA -0.773 55.341 56.048 0.111 0.000 1.264 68 H CB 0.718 30.522 29.762 0.071 0.000 1.404 68 H HN 0.589 nan 8.280 nan 0.000 0.462 74 F N 1.008 120.722 119.950 -0.394 0.000 2.416 74 F HA 0.175 4.701 4.527 -0.002 0.000 0.296 74 F C 1.903 177.333 175.800 -0.616 0.000 1.099 74 F CA 0.924 58.593 58.000 -0.550 0.000 1.427 74 F CB 0.315 38.917 39.000 -0.664 0.000 1.079 74 F HN 0.560 nan 8.300 nan 0.000 0.536 75 Y N -0.677 119.526 120.300 -0.162 0.000 2.500 75 Y HA 0.423 4.971 4.550 -0.004 0.000 0.270 75 Y C 1.227 176.904 175.900 -0.372 0.000 1.134 75 Y CA -0.378 57.408 58.100 -0.522 0.000 1.293 75 Y CB -0.866 36.944 38.460 -1.083 0.000 1.063 75 Y HN -0.133 nan 8.280 nan 0.000 0.534 76 A N -0.402 122.417 122.820 -0.001 0.000 2.248 76 A HA 0.653 4.971 4.320 -0.002 0.000 0.316 76 A C -0.152 177.491 177.584 0.099 0.000 1.101 76 A CA 0.449 52.591 52.037 0.176 0.000 0.875 76 A CB 0.677 19.872 19.000 0.324 0.000 1.207 76 A HN 0.295 nan 8.150 nan 0.000 0.504 77 D N -3.093 117.457 120.400 0.250 0.000 1.939 77 D HA -0.065 4.574 4.640 -0.002 0.000 0.264 77 D C -1.197 175.064 176.300 -0.064 0.000 0.426 77 D CA 0.588 54.709 54.000 0.201 0.000 0.972 77 D CB -0.678 40.293 40.800 0.284 0.000 1.485 77 D HN 0.558 nan 8.370 nan 0.000 0.780 78 W N 2.117 123.524 121.300 0.178 0.000 2.998 78 W HA 0.600 5.258 4.660 -0.003 0.000 0.335 78 W C -0.197 176.214 176.519 -0.180 0.000 1.110 78 W CA -0.726 56.626 57.345 0.012 0.000 1.230 78 W CB 1.260 30.717 29.460 -0.005 0.000 1.405 78 W HN -0.259 nan 8.180 nan 0.000 0.493 79 R N 2.383 122.847 120.500 -0.061 0.000 2.615 79 R HA 0.178 4.516 4.340 -0.002 0.000 0.270 79 R C -1.510 174.733 176.300 -0.096 0.000 1.081 79 R CA -1.241 54.693 56.100 -0.277 0.000 1.154 79 R CB 0.445 30.648 30.300 -0.162 0.000 1.063 79 R HN 0.133 nan 8.270 nan 0.000 0.519 80 P HA -0.118 nan 4.420 nan 0.000 0.222 80 P C 0.535 177.815 177.300 -0.033 0.000 1.147 80 P CA 1.084 64.151 63.100 -0.055 0.000 0.790 80 P CB 0.209 31.877 31.700 -0.053 0.000 0.780 81 A N -0.230 122.571 122.820 -0.032 0.000 2.119 81 A HA -0.089 4.230 4.320 -0.002 0.000 0.216 81 A C 1.854 179.437 177.584 -0.002 0.000 1.152 81 A CA 0.922 52.947 52.037 -0.021 0.000 0.708 81 A CB -0.767 18.219 19.000 -0.023 0.000 0.805 81 A HN 0.166 nan 8.150 nan 0.000 0.460 82 E N -0.222 120.003 120.200 0.042 0.000 2.489 82 E HA 0.189 4.537 4.350 -0.002 0.000 0.193 82 E C 1.861 178.464 176.600 0.005 0.000 1.057 82 E CA 0.273 56.743 56.400 0.117 0.000 0.866 82 E CB 0.004 29.927 29.700 0.371 0.000 0.916 82 E HN 0.623 nan 8.360 nan 0.000 0.500 83 A N 1.655 124.435 122.820 -0.067 0.000 1.940 83 A HA -0.227 4.092 4.320 -0.002 0.000 0.219 83 A C 1.661 179.090 177.584 -0.260 0.000 1.176 83 A CA 1.560 53.490 52.037 -0.177 0.000 0.631 83 A CB -0.160 18.767 19.000 -0.122 0.000 0.814 83 A HN 0.108 nan 8.150 nan 0.000 0.446 84 D N -0.225 120.064 120.400 -0.185 0.000 2.144 84 D HA -0.055 4.583 4.640 -0.002 0.000 0.200 84 D C 2.344 178.509 176.300 -0.224 0.000 0.978 84 D CA 2.065 55.948 54.000 -0.195 0.000 0.833 84 D CB -0.308 40.422 40.800 -0.116 0.000 0.961 84 D HN 0.557 nan 8.370 nan 0.000 0.470 85 K N 0.897 121.185 120.400 -0.187 0.000 2.097 85 K HA -0.070 4.249 4.320 -0.002 0.000 0.205 85 K C 2.034 178.391 176.600 -0.406 0.000 1.050 85 K CA 0.830 57.004 56.287 -0.187 0.000 0.938 85 K CB -1.053 31.423 32.500 -0.041 0.000 0.718 85 K HN 0.071 nan 8.250 nan 0.000 0.442 86 L N 0.661 121.503 121.223 -0.634 0.000 2.046 86 L HA -0.064 4.274 4.340 -0.002 0.000 0.208 86 L C 2.490 178.915 176.870 -0.741 0.000 1.077 86 L CA 1.408 55.632 54.840 -1.027 0.000 0.747 86 L CB -0.376 40.960 42.059 -1.204 0.000 0.896 86 L HN 0.201 nan 8.230 nan 0.000 0.432 87 V N 0.318 119.847 119.914 -0.642 0.000 2.252 87 V HA -0.368 3.750 4.120 -0.002 0.000 0.249 87 V C 3.023 178.760 176.094 -0.595 0.000 1.056 87 V CA 2.742 64.570 62.300 -0.787 0.000 1.022 87 V CB -1.330 29.965 31.823 -0.881 0.000 0.641 87 V HN 0.624 nan 8.190 nan 0.000 0.445 88 K N -0.228 119.908 120.400 -0.441 0.000 2.002 88 K HA -0.134 4.185 4.320 -0.002 0.000 0.209 88 K C 2.051 178.480 176.600 -0.285 0.000 1.048 88 K CA 2.018 58.094 56.287 -0.351 0.000 0.930 88 K CB -1.088 31.341 32.500 -0.119 0.000 0.714 88 K HN 0.508 nan 8.250 nan 0.000 0.438 89 L N -0.223 120.845 121.223 -0.257 0.000 2.042 89 L HA -0.113 4.225 4.340 -0.002 0.000 0.210 89 L C 2.843 179.814 176.870 0.168 0.000 1.076 89 L CA 1.328 56.119 54.840 -0.082 0.000 0.749 89 L CB -0.365 41.502 42.059 -0.321 0.000 0.893 89 L HN 0.367 nan 8.230 nan 0.000 0.432 90 L N -0.546 120.663 121.223 -0.023 0.000 2.093 90 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 90 L C 2.705 179.645 176.870 0.118 0.000 1.085 90 L CA 1.235 56.221 54.840 0.244 0.000 0.755 90 L CB -0.251 41.840 42.059 0.053 0.000 0.904 90 L HN 0.219 nan 8.230 nan 0.000 0.435 91 A N -0.024 122.719 122.820 -0.128 0.000 1.898 91 A HA -0.198 4.121 4.320 -0.002 0.000 0.216 91 A C 2.425 179.946 177.584 -0.105 0.000 1.181 91 A CA 1.997 53.865 52.037 -0.281 0.000 0.620 91 A CB -0.757 nan 19.000 nan 0.000 0.819 91 A HN 0.360 nan 8.150 nan 0.000 0.442 92 K N -0.910 119.453 120.400 -0.061 0.000 2.525 92 K HA 0.351 4.670 4.320 -0.002 0.000 0.192 92 K C 1.483 178.136 176.600 0.088 0.000 1.029 92 K CA 1.236 57.547 56.287 0.041 0.000 1.029 92 K CB -1.536 30.997 32.500 0.054 0.000 0.814 92 K HN 1.959 nan 8.250 nan 0.000 0.503 93 G N 1.170 110.065 108.800 0.158 0.000 2.273 93 G HA2 -0.262 3.696 3.960 -0.002 0.000 0.280 93 G HA3 -0.262 3.696 3.960 -0.002 0.000 0.280 93 G C -0.004 174.918 174.900 0.036 0.000 1.047 93 G CA 0.401 45.579 45.100 0.130 0.000 0.869 93 G HN 0.693 nan 8.290 nan 0.000 0.502 94 E N -0.398 119.946 120.200 0.241 0.000 2.368 94 E HA 0.447 4.795 4.350 -0.002 0.000 0.283 94 E C 0.053 176.752 176.600 0.164 0.000 1.476 94 E CA -0.427 56.089 56.400 0.192 0.000 1.786 94 E CB -0.088 29.770 29.700 0.263 0.000 1.518 94 E HN 0.789 nan 8.360 nan 0.000 0.456 95 Y N -3.312 116.862 120.300 -0.209 0.000 2.534 95 Y HA 0.649 5.198 4.550 -0.002 0.000 0.345 95 Y C -0.481 175.272 175.900 -0.245 0.000 1.031 95 Y CA -1.346 56.464 58.100 -0.483 0.000 1.022 95 Y CB 0.360 38.063 38.460 -1.262 0.000 1.292 95 Y HN -0.062 nan 8.280 nan 0.000 0.459 96 Q N 2.473 122.244 119.800 -0.049 0.000 2.248 96 Q HA 0.670 5.008 4.340 -0.002 0.000 0.263 96 Q C -1.324 174.745 176.000 0.115 0.000 1.007 96 Q CA -1.252 54.543 55.803 -0.014 0.000 0.877 96 Q CB 1.584 30.333 28.738 0.018 0.000 1.315 96 Q HN 0.765 nan 8.270 nan 0.000 0.454 97 K N 0.168 120.635 120.400 0.112 0.000 2.164 97 K HA 0.727 5.046 4.320 -0.002 0.000 0.258 97 K C -1.085 175.631 176.600 0.193 0.000 0.951 97 K CA -0.761 55.637 56.287 0.185 0.000 0.844 97 K CB 2.158 34.757 32.500 0.165 0.000 1.099 97 K HN 0.452 nan 8.250 nan 0.000 0.435 98 V N 1.624 121.684 119.914 0.243 0.000 2.628 98 V HA 0.318 4.436 4.120 -0.002 0.000 0.306 98 V C -0.527 175.742 176.094 0.291 0.000 1.045 98 V CA -0.727 61.717 62.300 0.240 0.000 0.905 98 V CB 2.054 33.989 31.823 0.187 0.000 0.997 98 V HN 0.747 nan 8.190 nan 0.000 0.436 99 S N 3.150 119.015 115.700 0.276 0.000 2.482 99 S HA 0.760 5.229 4.470 -0.002 0.000 0.303 99 S C -1.382 173.448 174.600 0.384 0.000 1.091 99 S CA -0.433 57.890 58.200 0.205 0.000 1.057 99 S CB 1.022 64.302 63.200 0.134 0.000 1.031 99 S HN 0.510 nan 8.310 nan 0.000 0.485 100 Y N 1.856 122.209 120.300 0.089 0.000 2.446 100 Y HA 0.509 5.057 4.550 -0.003 0.000 0.338 100 Y C -2.443 173.433 175.900 -0.041 0.000 1.055 100 Y CA -2.987 55.139 58.100 0.042 0.000 1.101 100 Y CB 0.733 39.288 38.460 0.159 0.000 1.221 100 Y HN 0.391 nan 8.280 nan 0.000 0.460 101 P HA 0.328 nan 4.420 nan 0.000 0.274 101 P C -0.838 176.459 177.300 -0.005 0.000 1.231 101 P CA -0.068 63.033 63.100 0.002 0.000 0.790 101 P CB 0.871 32.543 31.700 -0.047 0.000 0.951 102 L N 0.843 122.063 121.223 -0.006 0.000 2.309 102 L HA 0.610 4.949 4.340 -0.002 0.000 0.261 102 L C -0.476 176.407 176.870 0.022 0.000 1.021 102 L CA -1.205 53.637 54.840 0.003 0.000 0.823 102 L CB 1.547 43.632 42.059 0.043 0.000 1.366 102 L HN 0.182 nan 8.230 nan 0.000 0.423 103 L N 1.835 123.086 121.223 0.047 0.000 2.296 103 L HA 0.445 4.783 4.340 -0.002 0.000 0.286 103 L C -0.336 176.607 176.870 0.122 0.000 1.023 103 L CA -0.058 54.822 54.840 0.067 0.000 0.812 103 L CB 1.189 43.277 42.059 0.048 0.000 1.223 103 L HN 0.459 nan 8.230 nan 0.000 0.421 104 K N 3.455 123.923 120.400 0.113 0.000 2.227 104 K HA 0.426 4.744 4.320 -0.002 0.000 0.280 104 K C -1.031 175.658 176.600 0.149 0.000 1.041 104 K CA -0.319 56.038 56.287 0.117 0.000 0.905 104 K CB 0.774 33.312 32.500 0.064 0.000 1.068 104 K HN 0.743 nan 8.250 nan 0.000 0.470 105 T N 2.907 117.560 114.554 0.164 0.000 2.794 105 T HA 0.256 4.605 4.350 -0.002 0.000 0.280 105 T C -0.790 173.915 174.700 0.008 0.000 0.987 105 T CA -0.447 61.706 62.100 0.088 0.000 0.993 105 T CB 1.512 70.498 68.868 0.196 0.000 0.939 105 T HN 0.481 nan 8.240 nan 0.000 0.449 106 T N 2.896 117.365 114.554 -0.141 0.000 2.792 106 T HA 0.505 4.853 4.350 -0.002 0.000 0.280 106 T C -0.305 174.255 174.700 -0.235 0.000 0.990 106 T CA -0.555 61.453 62.100 -0.154 0.000 0.960 106 T CB 1.066 69.847 68.868 -0.145 0.000 0.939 106 T HN 0.340 nan 8.240 nan 0.000 0.439 107 V N 4.649 124.430 119.914 -0.223 0.000 2.357 107 V HA 0.430 4.548 4.120 -0.002 0.000 0.284 107 V C 0.125 175.907 176.094 -0.520 0.000 1.018 107 V CA -0.875 61.195 62.300 -0.383 0.000 0.841 107 V CB 1.145 32.728 31.823 -0.401 0.000 0.991 107 V HN 0.711 nan 8.190 nan 0.000 0.437 108 K N 4.074 124.169 120.400 -0.510 0.000 2.138 108 K HA 0.682 5.000 4.320 -0.002 0.000 0.263 108 K C -1.356 174.914 176.600 -0.550 0.000 0.965 108 K CA -0.522 55.511 56.287 -0.423 0.000 0.868 108 K CB 1.958 34.337 32.500 -0.201 0.000 1.083 108 K HN 0.565 nan 8.250 nan 0.000 0.443 116 A N 2.599 125.428 122.820 0.015 0.000 2.350 116 A HA 0.804 5.123 4.320 -0.002 0.000 0.324 116 A C -0.632 176.765 177.584 -0.312 0.000 1.118 116 A CA -0.381 51.589 52.037 -0.110 0.000 0.783 116 A CB 2.051 21.083 19.000 0.054 0.000 1.236 116 A HN 0.326 nan 8.150 nan 0.000 0.457 117 T N 1.736 115.999 114.554 -0.486 0.000 2.824 117 T HA 0.651 4.999 4.350 -0.002 0.000 0.282 117 T C -1.589 172.770 174.700 -0.569 0.000 0.993 117 T CA 0.084 61.960 62.100 -0.373 0.000 0.967 117 T CB 0.403 69.166 68.868 -0.175 0.000 0.960 117 T HN 0.428 nan 8.240 nan 0.000 0.441 118 Y N 1.609 121.937 120.300 0.046 0.000 2.512 118 Y HA 0.629 5.179 4.550 0.001 0.000 0.348 118 Y C -0.363 175.611 175.900 0.123 0.000 0.990 118 Y CA -1.186 56.970 58.100 0.093 0.000 1.033 118 Y CB 1.460 39.981 38.460 0.101 0.000 1.259 118 Y HN 0.364 nan 8.280 nan 0.000 0.461 119 L N 2.628 124.054 121.223 0.338 0.000 2.317 119 L HA 0.871 5.209 4.340 -0.002 0.000 0.281 119 L C -0.312 176.826 176.870 0.446 0.000 1.024 119 L CA -0.872 54.158 54.840 0.317 0.000 0.810 119 L CB 1.547 43.764 42.059 0.264 0.000 1.240 119 L HN 0.813 nan 8.230 nan 0.000 0.427 120 A N 2.482 125.492 122.820 0.316 0.000 2.350 120 A HA 0.562 4.881 4.320 -0.002 0.000 0.324 120 A C -0.077 177.545 177.584 0.064 0.000 1.118 120 A CA -0.439 51.763 52.037 0.275 0.000 0.783 120 A CB 1.632 20.747 19.000 0.192 0.000 1.236 120 A HN 0.695 nan 8.150 nan 0.000 0.457 121 L N 1.329 122.490 121.223 -0.103 0.000 2.425 121 L HA 0.254 4.593 4.340 -0.002 0.000 0.215 121 L C 1.178 178.017 176.870 -0.051 0.000 1.065 121 L CA 1.504 56.129 54.840 -0.358 0.000 0.842 121 L CB -0.312 41.179 42.059 -0.946 0.000 1.033 121 L HN 0.715 nan 8.230 nan 0.000 0.474 122 N N -0.246 118.493 118.700 0.065 0.000 2.418 122 N HA 0.098 4.837 4.740 -0.002 0.000 0.199 122 N C -0.041 175.511 175.510 0.071 0.000 1.044 122 N CA 1.055 54.178 53.050 0.121 0.000 0.943 122 N CB 0.319 38.914 38.487 0.180 0.000 1.154 122 N HN 0.477 nan 8.380 nan 0.000 0.467 123 E N -1.095 119.156 120.200 0.086 0.000 2.422 123 E HA 0.292 4.641 4.350 -0.002 0.000 0.280 123 E C -1.504 175.131 176.600 0.057 0.000 1.091 123 E CA -0.652 55.771 56.400 0.037 0.000 0.849 123 E CB 1.223 30.938 29.700 0.025 0.000 1.353 123 E HN -0.068 nan 8.360 nan 0.000 0.449 124 S N 0.049 115.750 115.700 0.001 0.000 2.521 124 S HA 0.731 5.200 4.470 -0.002 0.000 0.295 124 S C -0.877 173.723 174.600 -0.001 0.000 1.098 124 S CA 0.175 58.407 58.200 0.053 0.000 0.999 124 S CB 1.008 64.331 63.200 0.204 0.000 1.034 124 S HN 0.767 nan 8.310 nan 0.000 0.483 125 T N 0.619 115.194 114.554 0.034 0.000 2.924 125 T HA 0.810 5.158 4.350 -0.002 0.000 0.291 125 T C -1.030 173.670 174.700 -0.000 0.000 1.045 125 T CA -0.688 61.407 62.100 -0.009 0.000 1.015 125 T CB 1.335 70.216 68.868 0.022 0.000 1.103 125 T HN 0.478 nan 8.240 nan 0.000 0.496 126 V N 1.934 121.801 119.914 -0.078 0.000 2.531 126 V HA 0.637 4.755 4.120 -0.002 0.000 0.301 126 V C -0.293 175.569 176.094 -0.387 0.000 1.034 126 V CA -0.832 61.402 62.300 -0.110 0.000 0.865 126 V CB 1.603 33.403 31.823 -0.039 0.000 0.995 126 V HN 0.990 nan 8.190 nan 0.000 0.424 127 K N 1.522 121.784 120.400 -0.231 0.000 2.409 127 K HA 0.747 5.065 4.320 -0.002 0.000 0.252 127 K C -0.194 176.448 176.600 0.070 0.000 1.036 127 K CA -0.683 55.401 56.287 -0.338 0.000 0.871 127 K CB 2.221 34.641 32.500 -0.133 0.000 1.374 127 K HN 0.779 nan 8.250 nan 0.000 0.459 128 S N -0.792 115.004 115.700 0.159 0.000 2.693 128 S HA 0.103 4.572 4.470 -0.002 0.000 0.276 128 S C 0.931 175.589 174.600 0.097 0.000 1.192 128 S CA -0.217 58.123 58.200 0.233 0.000 0.994 128 S CB 1.362 64.716 63.200 0.256 0.000 1.012 128 S HN 0.632 nan 8.310 nan 0.000 0.550 129 S N -0.041 115.679 115.700 0.033 0.000 2.481 129 S HA 0.352 4.820 4.470 -0.002 0.000 0.231 129 S C 1.232 175.843 174.600 0.020 0.000 0.996 129 S CA 0.043 58.254 58.200 0.018 0.000 0.942 129 S CB -0.906 62.288 63.200 -0.011 0.000 0.768 129 S HN 2.252 nan 8.310 nan 0.000 0.520 130 G N 0.015 108.832 108.800 0.029 0.000 2.905 130 G HA2 0.468 4.426 3.960 -0.002 0.000 0.210 130 G HA3 0.468 4.426 3.960 -0.002 0.000 0.210 130 G C 0.285 175.199 174.900 0.024 0.000 0.991 130 G CA -0.475 44.646 45.100 0.035 0.000 1.210 130 G HN 1.669 nan 8.290 nan 0.000 0.602 131 G N 1.038 109.853 108.800 0.024 0.000 3.391 131 G HA2 0.315 4.274 3.960 -0.002 0.000 0.683 131 G HA3 0.315 4.274 3.960 -0.002 0.000 0.683 131 G C -1.519 173.427 174.900 0.077 0.000 1.071 131 G CA -0.130 44.992 45.100 0.036 0.000 0.904 131 G HN 1.090 nan 8.290 nan 0.000 0.452 132 P HA 0.433 nan 4.420 nan 0.000 0.276 132 P C -0.492 176.908 177.300 0.167 0.000 1.230 132 P CA -0.322 62.837 63.100 0.098 0.000 0.776 132 P CB 0.841 32.563 31.700 0.038 0.000 0.888 133 F N 4.621 124.619 119.950 0.079 0.000 2.391 133 F HA 0.375 4.900 4.527 -0.003 0.000 0.359 133 F C -0.852 175.040 175.800 0.154 0.000 1.122 133 F CA -0.491 57.605 58.000 0.160 0.000 1.120 133 F CB 0.700 39.840 39.000 0.234 0.000 1.142 133 F HN 0.019 nan 8.300 nan 0.000 0.483 134 V N 7.443 127.146 119.914 -0.350 0.000 2.569 134 V HA 0.611 4.730 4.120 -0.002 0.000 0.301 134 V C -0.785 175.086 176.094 -0.372 0.000 1.044 134 V CA -0.776 61.327 62.300 -0.330 0.000 0.874 134 V CB 1.361 33.073 31.823 -0.184 0.000 1.002 134 V HN 0.739 nan 8.190 nan 0.000 0.424 135 V N 0.041 119.743 119.914 -0.353 0.000 3.078 135 V HA 0.746 4.865 4.120 -0.002 0.000 0.311 135 V C -1.156 174.897 176.094 -0.069 0.000 1.138 135 V CA -0.747 61.428 62.300 -0.208 0.000 1.007 135 V CB 2.574 34.227 31.823 -0.283 0.000 1.045 135 V HN 0.637 nan 8.190 nan 0.000 0.432 136 D N 1.800 122.167 120.400 -0.055 0.000 2.249 136 D HA 0.519 5.157 4.640 -0.002 0.000 0.246 136 D C -0.437 175.833 176.300 -0.050 0.000 1.114 136 D CA 0.064 54.044 54.000 -0.032 0.000 0.854 136 D CB 1.976 42.749 40.800 -0.045 0.000 1.132 136 D HN 0.542 nan 8.370 nan 0.000 0.461 137 V N 3.279 123.207 119.914 0.024 0.000 2.364 137 V HA 0.229 4.348 4.120 -0.002 0.000 0.272 137 V C 0.283 176.388 176.094 0.018 0.000 1.036 137 V CA -0.625 61.705 62.300 0.050 0.000 0.880 137 V CB 1.516 33.452 31.823 0.189 0.000 0.991 137 V HN 0.225 nan 8.190 nan 0.000 0.460 138 V N 7.020 126.881 119.914 -0.088 0.000 2.350 138 V HA 0.476 4.595 4.120 -0.002 0.000 0.285 138 V C -0.118 175.924 176.094 -0.087 0.000 1.014 138 V CA -0.360 61.862 62.300 -0.130 0.000 0.831 138 V CB 1.560 33.217 31.823 -0.277 0.000 1.000 138 V HN 0.679 nan 8.190 nan 0.000 0.433 139 I N 4.989 125.542 120.570 -0.028 0.000 2.321 139 I HA 0.402 4.571 4.170 -0.002 0.000 0.291 139 I C 0.355 176.430 176.117 -0.071 0.000 0.998 139 I CA -0.550 60.702 61.300 -0.080 0.000 1.227 139 I CB 1.025 39.004 38.000 -0.035 0.000 1.368 139 I HN 0.637 nan 8.210 nan 0.000 0.466 140 N N 5.603 124.229 118.700 -0.124 0.000 2.714 140 N HA -0.237 4.502 4.740 -0.002 0.000 0.252 140 N C -0.017 175.463 175.510 -0.050 0.000 1.014 140 N CA 1.207 54.186 53.050 -0.117 0.000 0.735 140 N CB -0.882 37.484 38.487 -0.201 0.000 0.924 140 N HN 0.791 nan 8.380 nan 0.000 0.540 141 D N -2.495 117.886 120.400 -0.031 0.000 2.705 141 D HA -0.213 4.426 4.640 -0.002 0.000 0.187 141 D C 0.576 176.933 176.300 0.095 0.000 1.015 141 D CA 1.593 55.604 54.000 0.019 0.000 1.030 141 D CB -1.272 39.539 40.800 0.018 0.000 1.100 141 D HN 0.805 nan 8.370 nan 0.000 0.439 142 I N -0.448 120.175 120.570 0.089 0.000 2.371 142 I HA 0.228 4.396 4.170 -0.002 0.000 0.290 142 I C 0.426 176.672 176.117 0.215 0.000 1.028 142 I CA -0.429 60.969 61.300 0.164 0.000 1.345 142 I CB 0.773 38.851 38.000 0.130 0.000 1.407 142 I HN -0.096 nan 8.210 nan 0.000 0.501 143 H N 5.919 125.038 119.070 0.082 0.000 3.082 143 H HA 0.018 4.573 4.556 -0.002 0.000 0.275 143 H C -0.224 175.194 175.328 0.149 0.000 1.032 143 H CA 0.345 56.451 56.048 0.096 0.000 1.477 143 H CB 1.144 30.936 29.762 0.049 0.000 1.520 143 H HN 0.800 nan 8.280 nan 0.000 0.521 144 F N 2.992 122.991 119.950 0.081 0.000 2.343 144 F HA 0.044 4.568 4.527 -0.004 0.000 0.286 144 F C 0.567 176.422 175.800 0.092 0.000 1.057 144 F CA 0.324 58.376 58.000 0.087 0.000 1.365 144 F CB 0.821 39.875 39.000 0.090 0.000 1.114 144 F HN 0.664 nan 8.300 nan 0.000 0.545 145 E N -0.342 119.888 120.200 0.051 0.000 2.388 145 E HA 0.231 4.580 4.350 -0.002 0.000 0.281 145 E C -1.283 175.366 176.600 0.082 0.000 1.046 145 E CA -1.029 55.360 56.400 -0.018 0.000 0.825 145 E CB 1.114 30.806 29.700 -0.015 0.000 1.243 145 E HN 0.096 nan 8.360 nan 0.000 0.438 146 R N 2.297 122.827 120.500 0.049 0.000 2.198 146 R HA 0.336 4.674 4.340 -0.002 0.000 0.339 146 R C -1.393 174.942 176.300 0.058 0.000 1.020 146 R CA -0.531 55.593 56.100 0.040 0.000 0.864 146 R CB 0.526 30.820 30.300 -0.011 0.000 1.105 146 R HN 0.532 nan 8.270 nan 0.000 0.463 147 F N 4.642 124.572 119.950 -0.034 0.000 2.424 147 F HA 0.371 4.895 4.527 -0.006 0.000 0.356 147 F C -0.374 175.391 175.800 -0.059 0.000 1.110 147 F CA -0.272 57.728 58.000 0.001 0.000 1.161 147 F CB 0.623 39.668 39.000 0.076 0.000 1.115 147 F HN 0.407 nan 8.300 nan 0.000 0.507 148 R N 4.687 124.787 120.500 -0.666 0.000 2.480 148 R HA 0.771 5.110 4.340 -0.002 0.000 0.306 148 R C -0.198 175.708 176.300 -0.657 0.000 0.958 148 R CA -0.745 55.069 56.100 -0.477 0.000 0.861 148 R CB 1.677 31.759 30.300 -0.363 0.000 1.171 148 R HN 0.938 nan 8.270 nan 0.000 0.445 149 G N 1.168 109.870 108.800 -0.164 0.000 2.399 149 G HA2 -0.068 3.891 3.960 -0.002 0.000 0.256 149 G HA3 -0.068 3.891 3.960 -0.002 0.000 0.256 149 G C -0.707 174.414 174.900 0.369 0.000 1.236 149 G CA -0.500 44.623 45.100 0.038 0.000 0.914 149 G HN 0.414 nan 8.290 nan 0.000 0.482 150 D N 0.064 120.665 120.400 0.335 0.000 2.240 150 D HA 0.421 5.059 4.640 -0.002 0.000 0.206 150 D C 1.238 177.537 176.300 -0.002 0.000 0.963 150 D CA 2.000 56.114 54.000 0.189 0.000 0.863 150 D CB 0.686 41.556 40.800 0.116 0.000 0.973 150 D HN 1.063 nan 8.370 nan 0.000 0.501 151 G N -1.062 107.764 108.800 0.042 0.000 2.324 151 G HA2 0.395 4.353 3.960 -0.002 0.000 0.293 151 G HA3 0.395 4.353 3.960 -0.002 0.000 0.293 151 G C -1.993 172.691 174.900 -0.360 0.000 1.297 151 G CA -0.896 43.880 45.100 -0.539 0.000 0.853 151 G HN 0.038 nan 8.290 nan 0.000 0.535 152 L N -0.690 120.286 121.223 -0.411 0.000 2.388 152 L HA 0.739 5.078 4.340 -0.002 0.000 0.264 152 L C -0.558 176.143 176.870 -0.281 0.000 0.998 152 L CA -0.917 53.707 54.840 -0.361 0.000 0.817 152 L CB 2.467 44.332 42.059 -0.324 0.000 1.338 152 L HN 0.784 nan 8.230 nan 0.000 0.414 153 C N 3.415 122.532 119.300 -0.304 0.000 2.396 153 C HA 0.783 5.242 4.460 -0.002 0.000 0.321 153 C C -0.423 174.374 174.990 -0.321 0.000 1.233 153 C CA -0.545 58.286 59.018 -0.311 0.000 1.440 153 C CB 1.153 28.637 27.740 -0.426 0.000 2.110 153 C HN 0.804 nan 8.230 nan 0.000 0.473 154 M N 5.438 124.799 119.600 -0.397 0.000 2.181 154 M HA 0.559 5.037 4.480 -0.002 0.000 0.323 154 M C -0.319 175.810 176.300 -0.285 0.000 1.004 154 M CA 0.378 55.395 55.300 -0.472 0.000 0.941 154 M CB 1.469 33.434 32.600 -1.058 0.000 1.579 154 M HN 0.746 nan 8.290 nan 0.000 0.427 155 S N 2.551 118.138 115.700 -0.188 0.000 2.503 155 S HA 0.818 5.287 4.470 -0.002 0.000 0.301 155 S C -0.238 174.307 174.600 -0.092 0.000 1.087 155 S CA -0.481 57.652 58.200 -0.112 0.000 1.042 155 S CB 0.945 64.085 63.200 -0.100 0.000 1.043 155 S HN 0.855 nan 8.310 nan 0.000 0.489 156 T N 2.522 117.037 114.554 -0.065 0.000 2.788 156 T HA 0.388 4.736 4.350 -0.002 0.000 0.287 156 T C -1.988 172.645 174.700 -0.112 0.000 1.007 156 T CA -1.234 60.822 62.100 -0.073 0.000 1.005 156 T CB 0.192 69.033 68.868 -0.045 0.000 1.012 156 T HN 0.369 nan 8.240 nan 0.000 0.530 157 P HA -0.102 nan 4.420 nan 0.000 0.215 157 P C 1.900 179.010 177.300 -0.318 0.000 1.153 157 P CA 1.473 64.406 63.100 -0.280 0.000 0.853 157 P CB -0.168 31.295 31.700 -0.396 0.000 0.788 158 S N -1.269 114.275 115.700 -0.260 0.000 2.453 158 S HA 0.005 4.474 4.470 -0.002 0.000 0.231 158 S C 2.210 176.783 174.600 -0.044 0.000 1.005 158 S CA 1.024 59.156 58.200 -0.114 0.000 0.949 158 S CB -1.733 61.593 63.200 0.211 0.000 0.774 158 S HN 0.193 nan 8.310 nan 0.000 0.510 159 G N 1.934 110.727 108.800 -0.013 0.000 2.598 159 G HA2 -0.055 3.904 3.960 -0.002 0.000 0.215 159 G HA3 -0.055 3.904 3.960 -0.002 0.000 0.215 159 G C 1.499 176.360 174.900 -0.066 0.000 1.131 159 G CA 1.072 46.170 45.100 -0.005 0.000 0.785 159 G HN 0.700 nan 8.290 nan 0.000 0.539 160 T N -0.791 113.702 114.554 -0.101 0.000 2.929 160 T HA -0.156 4.193 4.350 -0.002 0.000 0.271 160 T C 2.275 176.902 174.700 -0.122 0.000 1.085 160 T CA 1.879 63.922 62.100 -0.095 0.000 1.125 160 T CB -0.667 68.154 68.868 -0.077 0.000 0.874 160 T HN 0.305 nan 8.240 nan 0.000 0.494 161 T N -1.024 113.405 114.554 -0.209 0.000 3.148 161 T HA 0.615 4.964 4.350 -0.002 0.000 0.253 161 T C 1.247 175.876 174.700 -0.117 0.000 1.134 161 T CA 0.143 62.077 62.100 -0.277 0.000 1.051 161 T CB -0.175 68.215 68.868 -0.798 0.000 0.959 161 T HN 0.607 nan 8.240 nan 0.000 0.525 162 A N 0.687 123.461 122.820 -0.076 0.000 3.711 162 A HA 0.547 4.866 4.320 -0.002 0.000 0.185 162 A C 1.406 179.060 177.584 0.117 0.000 1.697 162 A CA -0.379 51.678 52.037 0.033 0.000 1.787 162 A CB -1.067 17.962 19.000 0.048 0.000 1.545 162 A HN 0.115 nan 8.150 nan 0.000 0.553 163 Y N 1.383 121.675 120.300 -0.013 0.000 2.102 163 Y HA -0.291 4.257 4.550 -0.004 0.000 0.280 163 Y C 2.346 178.221 175.900 -0.041 0.000 1.178 163 Y CA 2.273 60.362 58.100 -0.018 0.000 1.146 163 Y CB -1.141 37.312 38.460 -0.013 0.000 0.968 163 Y HN 0.756 nan 8.280 nan 0.000 0.504 164 N N 0.309 119.007 118.700 -0.004 0.000 2.069 164 N HA -0.313 4.426 4.740 -0.002 0.000 0.196 164 N C 2.023 177.484 175.510 -0.081 0.000 1.024 164 N CA 2.446 55.433 53.050 -0.105 0.000 0.869 164 N CB -0.438 37.994 38.487 -0.092 0.000 1.035 164 N HN 0.420 nan 8.380 nan 0.000 0.434 165 K N -0.317 120.047 120.400 -0.060 0.000 2.026 165 K HA -0.047 4.271 4.320 -0.002 0.000 0.208 165 K C 1.762 178.324 176.600 -0.064 0.000 1.048 165 K CA 1.692 57.918 56.287 -0.102 0.000 0.929 165 K CB -0.176 32.215 32.500 -0.181 0.000 0.713 165 K HN 0.155 nan 8.250 nan 0.000 0.439 166 S N 0.819 116.528 115.700 0.014 0.000 2.469 166 S HA -0.043 4.426 4.470 -0.002 0.000 0.238 166 S C 1.403 176.019 174.600 0.027 0.000 0.998 166 S CA 0.780 59.012 58.200 0.055 0.000 0.957 166 S CB -0.051 63.249 63.200 0.166 0.000 0.764 166 S HN 0.290 nan 8.310 nan 0.000 0.514 167 L N 0.428 121.632 121.223 -0.031 0.000 2.628 167 L HA 0.293 4.632 4.340 -0.002 0.000 0.229 167 L C 1.583 178.421 176.870 -0.054 0.000 1.137 167 L CA 0.237 55.036 54.840 -0.069 0.000 0.909 167 L CB -0.144 41.806 42.059 -0.182 0.000 1.137 167 L HN 0.451 nan 8.230 nan 0.000 0.470 168 G N -0.221 108.549 108.800 -0.050 0.000 2.175 168 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.244 168 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.244 168 G C 0.631 175.498 174.900 -0.056 0.000 0.982 168 G CA -0.211 44.862 45.100 -0.046 0.000 0.641 168 G HN 0.501 nan 8.290 nan 0.000 0.527 169 G N 0.182 108.939 108.800 -0.072 0.000 2.614 169 G HA2 0.624 4.583 3.960 -0.002 0.000 0.239 169 G HA3 0.624 4.583 3.960 -0.002 0.000 0.239 169 G C 0.653 175.514 174.900 -0.066 0.000 1.240 169 G CA 0.684 45.739 45.100 -0.074 0.000 0.842 169 G HN 1.589 nan 8.290 nan 0.000 0.584 170 A N 0.497 123.285 122.820 -0.053 0.000 2.371 170 A HA 0.560 4.879 4.320 -0.002 0.000 0.257 170 A C 0.383 177.963 177.584 -0.007 0.000 1.089 170 A CA -0.449 51.572 52.037 -0.027 0.000 0.794 170 A CB 0.311 19.300 19.000 -0.019 0.000 1.029 170 A HN 0.650 nan 8.150 nan 0.000 0.488 171 L N 2.515 123.772 121.223 0.057 0.000 2.281 171 L HA 0.355 4.694 4.340 -0.002 0.000 0.285 171 L C -0.106 176.901 176.870 0.227 0.000 1.074 171 L CA 0.197 55.122 54.840 0.141 0.000 0.817 171 L CB 0.481 42.687 42.059 0.245 0.000 1.168 171 L HN 0.676 nan 8.230 nan 0.000 0.434 172 M N 2.702 122.341 119.600 0.064 0.000 2.364 172 M HA 0.343 4.822 4.480 -0.002 0.000 0.334 172 M C -0.098 175.982 176.300 -0.367 0.000 1.107 172 M CA -0.693 54.594 55.300 -0.022 0.000 0.988 172 M CB 1.810 34.345 32.600 -0.108 0.000 1.673 172 M HN 0.453 nan 8.290 nan 0.000 0.441 173 H N 5.361 124.179 119.070 -0.420 0.000 3.004 173 H HA 0.068 4.623 4.556 -0.002 0.000 0.316 173 H C -1.738 173.105 175.328 -0.809 0.000 1.014 173 H CA -0.447 55.063 56.048 -0.896 0.000 1.454 173 H CB 1.075 30.583 29.762 -0.424 0.000 1.472 173 H HN 0.403 nan 8.280 nan 0.000 0.571 174 P HA -0.100 nan 4.420 nan 0.000 0.234 174 P C 1.178 178.126 177.300 -0.587 0.000 1.167 174 P CA 0.713 63.145 63.100 -1.113 0.000 0.763 174 P CB 0.029 30.572 31.700 -1.928 0.000 0.835 175 S N -1.015 114.539 115.700 -0.243 0.000 2.515 175 S HA -0.003 4.466 4.470 -0.002 0.000 0.231 175 S C 0.895 175.475 174.600 -0.033 0.000 0.987 175 S CA 0.056 58.256 58.200 -0.001 0.000 0.936 175 S CB -1.068 62.228 63.200 0.159 0.000 0.766 175 S HN 0.075 nan 8.310 nan 0.000 0.528 176 I N 2.337 122.856 120.570 -0.085 0.000 2.325 176 I HA 0.207 4.375 4.170 -0.002 0.000 0.291 176 I C -0.021 176.035 176.117 -0.102 0.000 1.019 176 I CA -0.267 60.987 61.300 -0.077 0.000 1.302 176 I CB 0.969 38.925 38.000 -0.073 0.000 1.401 176 I HN 0.150 nan 8.210 nan 0.000 0.485 177 E N 6.810 126.965 120.200 -0.074 0.000 1.893 177 E HA 0.524 4.873 4.350 -0.002 0.000 0.269 177 E C -0.364 176.187 176.600 -0.082 0.000 1.129 177 E CA -0.281 56.073 56.400 -0.077 0.000 0.904 177 E CB 0.696 30.358 29.700 -0.063 0.000 1.077 177 E HN 0.711 nan 8.360 nan 0.000 0.407 178 A N 3.144 125.914 122.820 -0.083 0.000 2.588 178 A HA 0.791 5.110 4.320 -0.002 0.000 0.290 178 A C -1.038 176.518 177.584 -0.047 0.000 1.136 178 A CA -0.956 51.044 52.037 -0.063 0.000 0.681 178 A CB 1.417 20.371 19.000 -0.077 0.000 1.282 178 A HN 0.492 nan 8.150 nan 0.000 0.421 179 M N -0.490 119.113 119.600 0.004 0.000 2.531 179 M HA 0.774 5.252 4.480 -0.002 0.000 0.286 179 M C -1.079 175.253 176.300 0.054 0.000 1.232 179 M CA -0.494 54.808 55.300 0.003 0.000 0.877 179 M CB 2.136 34.734 32.600 -0.004 0.000 1.726 179 M HN 0.721 nan 8.290 nan 0.000 0.463 180 Q N 2.254 122.047 119.800 -0.013 0.000 2.321 180 Q HA 0.674 5.013 4.340 -0.002 0.000 0.270 180 Q C -2.308 173.665 176.000 -0.045 0.000 1.032 180 Q CA -0.882 54.906 55.803 -0.026 0.000 0.784 180 Q CB 2.749 31.440 28.738 -0.078 0.000 1.264 180 Q HN 0.888 nan 8.270 nan 0.000 0.448 181 L N 3.846 125.076 121.223 0.012 0.000 2.296 181 L HA 0.611 4.949 4.340 -0.002 0.000 0.286 181 L C -0.892 175.935 176.870 -0.072 0.000 1.023 181 L CA 0.101 54.918 54.840 -0.038 0.000 0.812 181 L CB 1.758 43.871 42.059 0.090 0.000 1.223 181 L HN 0.791 nan 8.230 nan 0.000 0.421 182 T N 0.695 115.168 114.554 -0.134 0.000 2.912 182 T HA 0.600 4.949 4.350 -0.002 0.000 0.288 182 T C -0.364 174.247 174.700 -0.149 0.000 1.030 182 T CA -0.939 61.087 62.100 -0.122 0.000 1.020 182 T CB 1.458 70.238 68.868 -0.146 0.000 1.056 182 T HN 0.610 nan 8.240 nan 0.000 0.480 183 E N 1.409 121.574 120.200 -0.058 0.000 2.277 183 E HA 0.408 4.756 4.350 -0.002 0.000 0.274 183 E C -0.597 176.029 176.600 0.043 0.000 1.022 183 E CA -0.608 55.804 56.400 0.019 0.000 0.853 183 E CB 1.299 31.182 29.700 0.304 0.000 1.086 183 E HN 0.568 nan 8.360 nan 0.000 0.397 184 M N 1.598 121.266 119.600 0.114 0.000 2.101 184 M HA 0.354 4.832 4.480 -0.002 0.000 0.340 184 M C -0.213 176.235 176.300 0.248 0.000 1.057 184 M CA -0.617 54.751 55.300 0.113 0.000 0.984 184 M CB 1.614 34.230 32.600 0.027 0.000 1.560 184 M HN 0.709 nan 8.290 nan 0.000 0.435 185 A N 2.434 125.352 122.820 0.163 0.000 2.154 185 A HA -0.114 4.204 4.320 -0.002 0.000 0.274 185 A C 0.428 178.088 177.584 0.126 0.000 1.373 185 A CA 0.709 52.824 52.037 0.130 0.000 0.751 185 A CB -1.887 17.173 19.000 0.101 0.000 1.149 185 A HN 0.912 nan 8.150 nan 0.000 0.337 186 S N 0.849 116.616 115.700 0.111 0.000 2.565 186 S HA 0.661 5.130 4.470 -0.002 0.000 0.276 186 S C 0.226 174.773 174.600 -0.087 0.000 1.326 186 S CA -0.609 57.516 58.200 -0.125 0.000 1.045 186 S CB 1.133 64.275 63.200 -0.097 0.000 0.918 186 S HN 0.697 nan 8.310 nan 0.000 0.505 187 I N 3.124 123.612 120.570 -0.138 0.000 2.416 187 I HA 0.224 4.393 4.170 -0.002 0.000 0.288 187 I C 0.327 176.443 176.117 -0.002 0.000 1.051 187 I CA -0.109 61.177 61.300 -0.024 0.000 1.375 187 I CB 0.128 38.153 38.000 0.042 0.000 1.407 187 I HN 0.643 nan 8.210 nan 0.000 0.516 188 N N 6.144 124.853 118.700 0.016 0.000 2.410 188 N HA 0.352 5.090 4.740 -0.002 0.000 0.287 188 N C -1.233 174.272 175.510 -0.008 0.000 1.044 188 N CA -0.580 52.480 53.050 0.016 0.000 0.881 188 N CB 2.161 40.654 38.487 0.010 0.000 1.405 188 N HN 0.694 nan 8.380 nan 0.000 0.490 189 N N -0.338 118.337 118.700 -0.041 0.000 3.439 189 N HA 0.353 5.092 4.740 -0.002 0.000 0.343 189 N C 0.936 176.385 175.510 -0.103 0.000 1.597 189 N CA -0.598 52.397 53.050 -0.091 0.000 0.733 189 N CB 0.106 38.504 38.487 -0.148 0.000 1.973 189 N HN 0.234 nan 8.380 nan 0.000 0.646 190 R N -0.632 119.795 120.500 -0.122 0.000 2.189 190 R HA 0.286 4.625 4.340 -0.002 0.000 0.223 190 R C 2.045 178.266 176.300 -0.131 0.000 1.092 190 R CA 1.922 57.960 56.100 -0.104 0.000 0.989 190 R CB -2.036 28.209 30.300 -0.090 0.000 0.876 190 R HN 0.585 nan 8.270 nan 0.000 0.457 191 V N -1.204 118.560 119.914 -0.249 0.000 2.326 191 V HA 0.274 4.393 4.120 -0.002 0.000 0.237 191 V C 0.986 177.013 176.094 -0.112 0.000 1.044 191 V CA 0.400 62.519 62.300 -0.303 0.000 1.035 191 V CB -0.317 nan 31.823 nan 0.000 0.675 191 V HN 0.441 nan 8.190 nan 0.000 0.470 192 Y N 0.766 121.042 120.300 -0.040 0.000 2.308 192 Y HA 0.746 5.296 4.550 -0.001 0.000 0.329 192 Y C 0.430 176.296 175.900 -0.058 0.000 1.111 192 Y CA -1.334 56.734 58.100 -0.054 0.000 1.179 192 Y CB 0.203 38.621 38.460 -0.070 0.000 1.201 192 Y HN 0.490 nan 8.280 nan 0.000 0.483 193 R N 0.490 121.052 120.500 0.104 0.000 2.515 193 R HA 0.745 5.084 4.340 -0.002 0.000 0.291 193 R C -0.493 175.818 176.300 0.018 0.000 1.046 193 R CA -0.555 55.565 56.100 0.034 0.000 0.914 193 R CB 0.492 30.797 30.300 0.009 0.000 1.191 193 R HN 0.843 nan 8.270 nan 0.000 0.435 194 T N -1.498 113.077 114.554 0.034 0.000 2.940 194 T HA 0.505 4.853 4.350 -0.002 0.000 0.288 194 T C 0.985 175.744 174.700 0.098 0.000 1.045 194 T CA -0.153 62.005 62.100 0.095 0.000 1.018 194 T CB 1.333 70.316 68.868 0.190 0.000 1.151 194 T HN 0.556 nan 8.240 nan 0.000 0.529 195 I N 1.491 122.163 120.570 0.170 0.000 2.361 195 I HA 0.186 4.355 4.170 -0.002 0.000 0.251 195 I C 1.925 178.128 176.117 0.143 0.000 1.133 195 I CA 1.692 63.099 61.300 0.178 0.000 1.413 195 I CB -1.110 37.111 38.000 0.368 0.000 1.073 195 I HN 1.229 nan 8.210 nan 0.000 0.424 196 G N 0.855 109.750 108.800 0.158 0.000 2.305 196 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.287 196 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.287 196 G C 0.306 175.258 174.900 0.086 0.000 1.036 196 G CA 0.540 45.710 45.100 0.117 0.000 0.887 196 G HN 0.577 nan 8.290 nan 0.000 0.505 197 S N -0.477 115.276 115.700 0.089 0.000 2.543 197 S HA 0.595 5.064 4.470 -0.002 0.000 0.273 197 S C -2.722 171.894 174.600 0.028 0.000 1.152 197 S CA -0.823 57.405 58.200 0.046 0.000 0.910 197 S CB 2.558 65.783 63.200 0.043 0.000 1.105 197 S HN 0.145 nan 8.310 nan 0.000 0.465 198 P HA 0.271 nan 4.420 nan 0.000 0.267 198 P C -1.184 176.058 177.300 -0.096 0.000 1.200 198 P CA -0.148 62.922 63.100 -0.048 0.000 0.772 198 P CB 0.340 32.002 31.700 -0.063 0.000 0.855 199 L N 2.272 123.408 121.223 -0.146 0.000 2.333 199 L HA 0.456 4.794 4.340 -0.002 0.000 0.280 199 L C -0.523 176.054 176.870 -0.488 0.000 1.004 199 L CA -1.088 53.532 54.840 -0.366 0.000 0.820 199 L CB 1.976 43.778 42.059 -0.427 0.000 1.247 199 L HN 0.044 nan 8.230 nan 0.000 0.416 200 V N 3.577 123.160 119.914 -0.551 0.000 2.370 200 V HA 0.426 4.545 4.120 -0.002 0.000 0.283 200 V C -0.444 175.306 176.094 -0.573 0.000 1.023 200 V CA -0.291 61.763 62.300 -0.410 0.000 0.857 200 V CB 1.303 32.991 31.823 -0.225 0.000 0.985 200 V HN 0.379 nan 8.190 nan 0.000 0.443 201 F N 6.748 126.625 119.950 -0.122 0.000 2.469 201 F HA 0.612 5.137 4.527 -0.002 0.000 0.332 201 F C -1.851 173.834 175.800 -0.191 0.000 1.103 201 F CA -2.422 55.492 58.000 -0.142 0.000 0.979 201 F CB 1.915 40.877 39.000 -0.063 0.000 1.137 201 F HN 0.324 nan 8.300 nan 0.000 0.463 202 P HA 0.101 nan 4.420 nan 0.000 0.277 202 P C -0.861 176.377 177.300 -0.104 0.000 1.271 202 P CA -0.714 62.280 63.100 -0.177 0.000 0.795 202 P CB 0.832 32.349 31.700 -0.304 0.000 1.101 203 K N 0.096 120.420 120.400 -0.127 0.000 2.436 203 K HA -0.057 4.262 4.320 -0.002 0.000 0.275 203 K C 0.405 176.896 176.600 -0.181 0.000 0.999 203 K CA 0.387 56.528 56.287 -0.244 0.000 0.980 203 K CB -0.182 32.084 32.500 -0.390 0.000 0.919 203 K HN 0.608 nan 8.250 nan 0.000 0.484 204 H N -0.631 118.490 119.070 0.084 0.000 4.089 204 H HA -0.197 4.358 4.556 -0.002 0.000 0.142 204 H C -0.328 175.109 175.328 0.182 0.000 0.778 204 H CA 1.012 57.128 56.048 0.112 0.000 1.258 204 H CB -1.457 28.369 29.762 0.107 0.000 0.810 204 H HN 0.740 nan 8.280 nan 0.000 0.487 205 H N 0.680 119.804 119.070 0.089 0.000 2.683 205 H HA 0.386 4.940 4.556 -0.003 0.000 0.339 205 H C 0.155 175.447 175.328 -0.060 0.000 1.081 205 H CA -0.025 56.048 56.048 0.042 0.000 1.432 205 H CB 1.401 31.233 29.762 0.117 0.000 1.462 205 H HN -0.141 nan 8.280 nan 0.000 0.557 206 V N 5.187 125.072 119.914 -0.049 0.000 2.378 206 V HA 0.104 4.222 4.120 -0.002 0.000 0.288 206 V C -0.149 175.816 176.094 -0.215 0.000 1.016 206 V CA -0.668 61.565 62.300 -0.111 0.000 0.840 206 V CB 1.636 33.415 31.823 -0.074 0.000 0.994 206 V HN 0.433 nan 8.190 nan 0.000 0.431 207 V N 4.101 123.850 119.914 -0.274 0.000 2.370 207 V HA 0.496 4.615 4.120 -0.002 0.000 0.279 207 V C 0.298 176.295 176.094 -0.162 0.000 1.029 207 V CA -0.086 62.036 62.300 -0.296 0.000 0.870 207 V CB 1.709 33.257 31.823 -0.458 0.000 0.984 207 V HN 0.837 nan 8.190 nan 0.000 0.451 208 S N 5.983 121.586 115.700 -0.162 0.000 2.478 208 S HA 0.740 5.208 4.470 -0.002 0.000 0.312 208 S C -0.841 173.662 174.600 -0.162 0.000 1.094 208 S CA -0.615 57.479 58.200 -0.176 0.000 1.081 208 S CB 0.641 63.745 63.200 -0.160 0.000 1.007 208 S HN 0.565 nan 8.310 nan 0.000 0.475 209 L N 4.588 125.693 121.223 -0.197 0.000 2.307 209 L HA 0.581 4.919 4.340 -0.002 0.000 0.284 209 L C -0.265 176.481 176.870 -0.207 0.000 1.023 209 L CA -0.610 54.121 54.840 -0.182 0.000 0.810 209 L CB 1.641 43.589 42.059 -0.185 0.000 1.231 209 L HN 0.603 nan 8.230 nan 0.000 0.423 210 Q N 3.631 123.339 119.800 -0.154 0.000 2.337 210 Q HA 0.442 4.781 4.340 -0.002 0.000 0.270 210 Q C -2.541 173.440 176.000 -0.033 0.000 1.043 210 Q CA -2.024 53.719 55.803 -0.100 0.000 0.794 210 Q CB 2.628 31.317 28.738 -0.081 0.000 1.281 210 Q HN 0.323 nan 8.270 nan 0.000 0.446 211 P HA -0.043 nan 4.420 nan 0.000 0.269 211 P C -0.158 177.186 177.300 0.073 0.000 1.209 211 P CA -0.034 63.180 63.100 0.191 0.000 0.776 211 P CB 0.895 32.765 31.700 0.283 0.000 0.876 212 V N 1.583 121.522 119.914 0.042 0.000 2.922 212 V HA 0.014 4.132 4.120 -0.002 0.000 0.242 212 V C 1.169 177.265 176.094 0.003 0.000 1.094 212 V CA 1.465 63.767 62.300 0.004 0.000 1.106 212 V CB -0.712 31.089 31.823 -0.036 0.000 0.799 212 V HN 0.485 nan 8.190 nan 0.000 0.474 213 N N -0.733 117.965 118.700 -0.003 0.000 1.784 213 N HA 0.170 4.908 4.740 -0.002 0.000 0.206 213 N C -0.535 174.965 175.510 -0.016 0.000 1.201 213 N CA -0.092 52.948 53.050 -0.017 0.000 1.029 213 N CB 0.183 38.649 38.487 -0.034 0.000 1.344 213 N HN 0.133 nan 8.380 nan 0.000 0.412 214 D N 0.169 120.542 120.400 -0.046 0.000 3.763 214 D HA -0.128 4.511 4.640 -0.002 0.000 0.232 214 D C -0.667 175.520 176.300 -0.188 0.000 1.108 214 D CA 0.670 54.600 54.000 -0.116 0.000 1.117 214 D CB -0.270 40.456 40.800 -0.124 0.000 0.846 214 D HN 0.397 nan 8.370 nan 0.000 0.405 215 K N 0.829 121.116 120.400 -0.188 0.000 2.402 215 K HA 0.100 4.418 4.320 -0.002 0.000 0.204 215 K C -0.383 176.072 176.600 -0.242 0.000 1.056 215 K CA -0.459 55.770 56.287 -0.097 0.000 1.069 215 K CB 0.688 33.230 32.500 0.069 0.000 0.888 215 K HN 0.198 nan 8.250 nan 0.000 0.546 216 D N 0.687 120.819 120.400 -0.446 0.000 2.225 216 D HA 0.309 4.947 4.640 -0.002 0.000 0.248 216 D C -0.628 175.303 176.300 -0.615 0.000 1.096 216 D CA 0.090 53.905 54.000 -0.308 0.000 0.863 216 D CB 0.655 41.375 40.800 -0.134 0.000 1.156 216 D HN -0.131 nan 8.370 nan 0.000 0.450 217 F N 0.397 120.445 119.950 0.164 0.000 2.581 217 F HA 0.217 4.744 4.527 0.001 0.000 0.311 217 F C 0.233 176.124 175.800 0.152 0.000 1.113 217 F CA -1.166 56.936 58.000 0.170 0.000 0.935 217 F CB 1.736 40.845 39.000 0.182 0.000 1.232 217 F HN -0.046 nan 8.300 nan 0.000 0.445 218 Q N 3.281 123.243 119.800 0.270 0.000 2.324 218 Q HA 0.492 4.831 4.340 -0.002 0.000 0.257 218 Q C -1.132 174.969 176.000 0.168 0.000 1.080 218 Q CA 0.390 56.298 55.803 0.175 0.000 0.907 218 Q CB 0.231 29.021 28.738 0.086 0.000 1.274 218 Q HN 0.539 nan 8.270 nan 0.000 0.434 219 I N 2.732 123.423 120.570 0.201 0.000 2.354 219 I HA 0.357 4.525 4.170 -0.002 0.000 0.292 219 I C -0.119 176.014 176.117 0.028 0.000 0.989 219 I CA -0.765 60.592 61.300 0.095 0.000 1.188 219 I CB 1.717 39.719 38.000 0.004 0.000 1.342 219 I HN 0.595 nan 8.210 nan 0.000 0.457 220 S N 5.641 121.339 115.700 -0.004 0.000 2.509 220 S HA 0.758 5.226 4.470 -0.002 0.000 0.297 220 S C -0.727 173.849 174.600 -0.041 0.000 1.118 220 S CA -0.647 57.533 58.200 -0.033 0.000 1.074 220 S CB 2.018 65.216 63.200 -0.004 0.000 1.038 220 S HN 0.324 nan 8.310 nan 0.000 0.498 221 V N 3.761 123.628 119.914 -0.077 0.000 2.409 221 V HA 0.373 4.492 4.120 -0.002 0.000 0.290 221 V C -0.172 175.932 176.094 0.016 0.000 1.017 221 V CA -0.361 61.928 62.300 -0.019 0.000 0.841 221 V CB 0.480 32.260 31.823 -0.071 0.000 1.003 221 V HN 1.133 nan 8.190 nan 0.000 0.426 222 D N 1.527 121.989 120.400 0.105 0.000 3.771 222 D HA -0.333 4.306 4.640 -0.002 0.000 0.145 222 D C 1.427 177.791 176.300 0.107 0.000 0.892 222 D CA 2.014 56.107 54.000 0.154 0.000 1.080 222 D CB -0.495 40.474 40.800 0.282 0.000 0.498 222 D HN 0.750 nan 8.370 nan 0.000 0.499 223 H N 0.763 119.841 119.070 0.013 0.000 2.470 223 H HA 0.063 4.621 4.556 0.004 0.000 0.289 223 H C 0.953 176.257 175.328 -0.041 0.000 1.033 223 H CA 0.244 56.289 56.048 -0.005 0.000 1.331 223 H CB 0.004 29.778 29.762 0.020 0.000 1.414 223 H HN 0.161 nan 8.280 nan 0.000 0.545 224 L N 1.615 122.773 121.223 -0.108 0.000 2.410 224 L HA 0.147 4.485 4.340 -0.002 0.000 0.273 224 L C -0.294 176.484 176.870 -0.153 0.000 1.152 224 L CA 0.450 55.203 54.840 -0.145 0.000 0.855 224 L CB 1.252 43.226 42.059 -0.141 0.000 1.129 224 L HN -0.049 nan 8.230 nan 0.000 0.463 225 S N 6.309 121.924 115.700 -0.142 0.000 2.789 225 S HA 0.685 5.154 4.470 -0.002 0.000 0.286 225 S C -0.828 173.732 174.600 -0.066 0.000 1.153 225 S CA -0.713 57.428 58.200 -0.098 0.000 1.084 225 S CB 0.113 63.244 63.200 -0.115 0.000 1.036 225 S HN 0.548 nan 8.310 nan 0.000 0.484 226 I N 2.381 122.931 120.570 -0.033 0.000 2.608 226 I HA 0.591 4.760 4.170 -0.002 0.000 0.295 226 I C -0.764 175.339 176.117 -0.023 0.000 1.049 226 I CA -1.424 59.835 61.300 -0.069 0.000 1.063 226 I CB 1.719 39.621 38.000 -0.164 0.000 1.248 226 I HN 0.442 nan 8.210 nan 0.000 0.424 227 L N 5.085 126.277 121.223 -0.052 0.000 2.369 227 L HA 0.345 4.684 4.340 -0.002 0.000 0.279 227 L C -0.718 176.122 176.870 -0.051 0.000 1.108 227 L CA 0.639 55.492 54.840 0.021 0.000 0.852 227 L CB -0.248 41.818 42.059 0.012 0.000 1.169 227 L HN 0.478 nan 8.230 nan 0.000 0.452 228 H N 4.603 123.775 119.070 0.170 0.000 2.489 228 H HA 0.581 5.138 4.556 0.002 0.000 0.322 228 H C -0.443 175.031 175.328 0.244 0.000 1.091 228 H CA -0.402 55.800 56.048 0.257 0.000 1.291 228 H CB 0.914 30.887 29.762 0.351 0.000 1.436 228 H HN 0.521 nan 8.280 nan 0.000 0.480 229 R N 1.405 122.081 120.500 0.292 0.000 2.604 229 R HA 0.189 4.527 4.340 -0.002 0.000 0.287 229 R C -0.563 175.899 176.300 0.271 0.000 0.970 229 R CA -0.808 55.407 56.100 0.192 0.000 0.946 229 R CB 1.232 31.573 30.300 0.069 0.000 1.127 229 R HN 0.846 nan 8.270 nan 0.000 0.473 230 D N 0.786 121.310 120.400 0.207 0.000 2.699 230 D HA -0.142 4.497 4.640 -0.002 0.000 0.239 230 D C -1.022 175.481 176.300 0.338 0.000 1.136 230 D CA 0.437 54.566 54.000 0.215 0.000 0.668 230 D CB -0.531 40.360 40.800 0.152 0.000 1.060 230 D HN 0.158 nan 8.370 nan 0.000 0.429 231 V N 0.570 120.687 119.914 0.337 0.000 2.614 231 V HA 0.518 4.637 4.120 -0.002 0.000 0.291 231 V C 1.711 177.900 176.094 0.158 0.000 1.049 231 V CA 1.067 63.511 62.300 0.239 0.000 1.038 231 V CB 1.023 33.060 31.823 0.356 0.000 0.980 231 V HN 0.490 nan 8.190 nan 0.000 0.481 232 Q N 3.186 123.001 119.800 0.025 0.000 2.396 232 Q HA 0.307 4.645 4.340 -0.002 0.000 0.220 232 Q C 0.741 176.708 176.000 -0.055 0.000 0.900 232 Q CA 0.899 56.708 55.803 0.010 0.000 0.925 232 Q CB 0.559 29.299 28.738 0.003 0.000 1.065 232 Q HN 0.837 nan 8.270 nan 0.000 0.535 233 E N -1.119 118.996 120.200 -0.142 0.000 2.381 233 E HA 0.538 4.887 4.350 -0.002 0.000 0.286 233 E C -1.854 174.565 176.600 -0.302 0.000 0.960 233 E CA -0.495 55.783 56.400 -0.202 0.000 0.793 233 E CB 1.689 31.288 29.700 -0.169 0.000 1.225 233 E HN 0.382 nan 8.360 nan 0.000 0.420 234 I N 2.961 123.314 120.570 -0.362 0.000 2.433 234 I HA 0.523 4.691 4.170 -0.002 0.000 0.292 234 I C -0.196 175.612 176.117 -0.514 0.000 1.001 234 I CA -0.648 60.368 61.300 -0.473 0.000 1.119 234 I CB 1.873 39.544 38.000 -0.548 0.000 1.289 234 I HN 0.252 nan 8.210 nan 0.000 0.438 235 R N 4.676 124.852 120.500 -0.540 0.000 2.513 235 R HA 0.562 4.900 4.340 -0.002 0.000 0.301 235 R C -1.850 174.174 176.300 -0.461 0.000 0.968 235 R CA -0.640 55.212 56.100 -0.413 0.000 0.872 235 R CB 1.365 31.518 30.300 -0.244 0.000 1.177 235 R HN 0.413 nan 8.270 nan 0.000 0.444 236 Y N 2.285 122.498 120.300 -0.145 0.000 2.393 236 Y HA 0.375 4.922 4.550 -0.005 0.000 0.341 236 Y C -0.086 175.731 175.900 -0.138 0.000 0.988 236 Y CA -0.743 57.275 58.100 -0.135 0.000 1.078 236 Y CB 1.906 40.262 38.460 -0.172 0.000 1.203 236 Y HN 0.549 nan 8.280 nan 0.000 0.453 237 E N -0.043 120.214 120.200 0.095 0.000 2.390 237 E HA 0.449 4.798 4.350 -0.002 0.000 0.280 237 E C -1.913 174.701 176.600 0.023 0.000 0.992 237 E CA -1.044 55.372 56.400 0.026 0.000 0.790 237 E CB 1.702 31.410 29.700 0.012 0.000 1.248 237 E HN 0.256 nan 8.360 nan 0.000 0.447 238 V N 1.995 121.902 119.914 -0.010 0.000 2.493 238 V HA 0.014 4.133 4.120 -0.002 0.000 0.292 238 V C 0.740 176.819 176.094 -0.025 0.000 1.016 238 V CA 0.349 62.631 62.300 -0.029 0.000 1.097 238 V CB 0.831 32.612 31.823 -0.070 0.000 0.947 238 V HN 0.712 nan 8.190 nan 0.000 0.479 239 S N 4.380 120.082 115.700 0.003 0.000 2.572 239 S HA 0.311 4.779 4.470 -0.002 0.000 0.279 239 S C 1.336 175.939 174.600 0.005 0.000 1.341 239 S CA -0.017 58.195 58.200 0.019 0.000 1.043 239 S CB 1.211 64.439 63.200 0.046 0.000 0.887 239 S HN 0.983 nan 8.310 nan 0.000 0.516 240 A N 4.220 127.052 122.820 0.020 0.000 2.119 240 A HA 0.175 4.493 4.320 -0.002 0.000 0.216 240 A C 0.793 178.400 177.584 0.038 0.000 1.152 240 A CA 0.667 52.721 52.037 0.028 0.000 0.708 240 A CB -0.179 18.848 19.000 0.045 0.000 0.805 240 A HN 0.795 nan 8.150 nan 0.000 0.460 241 K N 0.616 121.041 120.400 0.042 0.000 2.144 241 K HA 0.484 4.803 4.320 -0.002 0.000 0.270 241 K C -0.589 176.028 176.600 0.027 0.000 1.005 241 K CA -0.117 56.200 56.287 0.051 0.000 0.932 241 K CB 1.050 33.588 32.500 0.063 0.000 1.021 241 K HN 0.169 nan 8.250 nan 0.000 0.462 242 K N 1.723 122.115 120.400 -0.014 0.000 2.426 242 K HA 0.387 4.705 4.320 -0.002 0.000 0.251 242 K C -0.782 175.650 176.600 -0.280 0.000 0.941 242 K CA -0.851 55.362 56.287 -0.124 0.000 0.808 242 K CB 2.303 34.708 32.500 -0.159 0.000 1.265 242 K HN 0.492 nan 8.250 nan 0.000 0.432 243 I N 2.474 122.895 120.570 -0.248 0.000 2.472 243 I HA 0.138 4.306 4.170 -0.002 0.000 0.290 243 I C -0.536 175.266 176.117 -0.525 0.000 1.016 243 I CA -0.366 60.746 61.300 -0.313 0.000 1.348 243 I CB 0.482 38.238 38.000 -0.406 0.000 1.417 243 I HN 0.521 nan 8.210 nan 0.000 0.521 244 H N 7.278 126.297 119.070 -0.084 0.000 2.466 244 H HA 0.342 4.897 4.556 -0.002 0.000 0.338 244 H C -1.296 173.942 175.328 -0.150 0.000 1.091 244 H CA -0.340 55.682 56.048 -0.043 0.000 1.207 244 H CB 1.276 31.068 29.762 0.049 0.000 1.466 244 H HN 0.405 nan 8.280 nan 0.000 0.493 245 F N 0.871 120.933 119.950 0.187 0.000 2.443 245 F HA 0.477 5.002 4.527 -0.003 0.000 0.335 245 F C 0.625 176.509 175.800 0.141 0.000 1.104 245 F CA -0.855 57.244 58.000 0.165 0.000 1.013 245 F CB 1.454 40.464 39.000 0.016 0.000 1.136 245 F HN 0.530 nan 8.300 nan 0.000 0.470 246 A N 2.616 125.602 122.820 0.276 0.000 2.309 246 A HA 0.981 5.299 4.320 -0.002 0.000 0.298 246 A C 0.078 177.767 177.584 0.175 0.000 1.165 246 A CA -0.108 51.951 52.037 0.036 0.000 0.821 246 A CB 0.590 19.325 19.000 -0.441 0.000 1.102 246 A HN 1.109 nan 8.150 nan 0.000 0.500 247 R N 0.202 120.733 120.500 0.052 0.000 2.765 247 R HA 0.734 5.072 4.340 -0.002 0.000 0.277 247 R C -0.438 175.915 176.300 0.088 0.000 1.028 247 R CA 0.206 56.461 56.100 0.259 0.000 0.860 247 R CB -0.214 nan 30.300 nan 0.000 1.270 247 R HN 1.424 nan 8.270 nan 0.000 0.484 248 F N -1.933 118.191 119.950 0.290 0.000 1.660 248 F HA 0.256 4.781 4.527 -0.003 0.000 0.394 248 F C 0.777 176.726 175.800 0.247 0.000 1.200 248 F CA 0.431 58.636 58.000 0.342 0.000 1.369 248 F CB -0.225 39.116 39.000 0.568 0.000 2.103 248 F HN 1.214 nan 8.300 nan 0.000 0.154 249 R N 0.605 121.318 120.500 0.355 0.000 2.734 249 R HA 0.723 5.061 4.340 -0.002 0.000 0.271 249 R C -0.745 175.634 176.300 0.132 0.000 1.021 249 R CA 0.058 56.255 56.100 0.161 0.000 0.893 249 R CB 1.044 31.350 30.300 0.009 0.000 1.244 249 R HN 0.164 nan 8.270 nan 0.000 0.464 250 S N 0.769 116.530 115.700 0.101 0.000 2.498 250 S HA 0.519 4.988 4.470 -0.002 0.000 0.281 250 S C -0.963 173.737 174.600 0.166 0.000 1.265 250 S CA -0.028 58.245 58.200 0.121 0.000 1.071 250 S CB -0.309 62.950 63.200 0.098 0.000 0.894 250 S HN 0.835 nan 8.310 nan 0.000 0.491 251 F N 7.810 127.744 119.950 -0.027 0.000 2.931 251 F HA 0.464 4.989 4.527 -0.002 0.000 0.375 251 F C -2.689 173.099 175.800 -0.020 0.000 1.243 251 F CA -2.661 55.300 58.000 -0.065 0.000 1.206 251 F CB 0.668 39.584 39.000 -0.141 0.000 1.643 251 F HN 0.389 nan 8.300 nan 0.000 0.593 252 P HA 0.080 nan 4.420 nan 0.000 0.268 252 P C 1.112 178.341 177.300 -0.119 0.000 1.205 252 P CA 0.003 63.133 63.100 0.049 0.000 0.771 252 P CB 0.541 32.330 31.700 0.148 0.000 0.858 253 F N 2.022 121.812 119.950 -0.267 0.000 2.087 253 F HA -0.231 4.294 4.527 -0.003 0.000 0.299 253 F C 1.593 177.226 175.800 -0.279 0.000 1.100 253 F CA 1.619 59.364 58.000 -0.425 0.000 1.226 253 F CB -0.583 37.976 39.000 -0.734 0.000 0.983 253 F HN 0.386 nan 8.300 nan 0.000 0.479 254 W N 0.090 121.443 121.300 0.090 0.000 2.402 254 W HA -0.097 4.562 4.660 -0.003 0.000 0.286 254 W C 2.763 179.254 176.519 -0.047 0.000 1.221 254 W CA 0.937 58.291 57.345 0.016 0.000 1.257 254 W CB -0.496 29.044 29.460 0.134 0.000 1.120 254 W HN -0.083 nan 8.180 nan 0.000 0.551 255 R N 1.060 121.640 120.500 0.133 0.000 2.073 255 R HA -0.145 4.193 4.340 -0.002 0.000 0.234 255 R C 2.346 178.621 176.300 -0.041 0.000 1.134 255 R CA 1.543 57.690 56.100 0.078 0.000 0.952 255 R CB -0.400 29.988 30.300 0.147 0.000 0.850 255 R HN 0.056 nan 8.270 nan 0.000 0.433 256 R N -0.093 120.135 120.500 -0.454 0.000 2.091 256 R HA -0.131 4.208 4.340 -0.002 0.000 0.238 256 R C 2.127 178.074 176.300 -0.589 0.000 1.136 256 R CA 1.833 57.457 56.100 -0.793 0.000 0.959 256 R CB -0.224 29.388 30.300 -1.146 0.000 0.856 256 R HN 0.156 nan 8.270 nan 0.000 0.437 257 V N 0.395 120.144 119.914 -0.276 0.000 2.343 257 V HA -0.272 3.846 4.120 -0.002 0.000 0.247 257 V C 2.436 178.650 176.094 0.199 0.000 1.051 257 V CA 2.052 64.438 62.300 0.143 0.000 1.036 257 V CB -0.808 31.105 31.823 0.150 0.000 0.654 257 V HN 0.511 nan 8.190 nan 0.000 0.451 258 H N 0.425 119.528 119.070 0.055 0.000 2.321 258 H HA -0.166 4.388 4.556 -0.002 0.000 0.300 258 H C 2.017 177.341 175.328 -0.006 0.000 1.087 258 H CA 2.080 58.166 56.048 0.064 0.000 1.319 258 H CB -0.125 29.674 29.762 0.062 0.000 1.379 258 H HN 0.382 nan 8.280 nan 0.000 0.501 259 D N -0.064 120.397 120.400 0.102 0.000 2.144 259 D HA -0.087 4.551 4.640 -0.002 0.000 0.199 259 D C 2.287 178.453 176.300 -0.223 0.000 0.984 259 D CA 1.210 55.205 54.000 -0.009 0.000 0.834 259 D CB -0.096 40.726 40.800 0.036 0.000 0.955 259 D HN 0.308 nan 8.370 nan 0.000 0.465 260 S N -0.983 114.485 115.700 -0.386 0.000 2.446 260 S HA 0.074 4.542 4.470 -0.002 0.000 0.225 260 S C 1.410 175.636 174.600 -0.624 0.000 1.016 260 S CA 0.354 58.183 58.200 -0.618 0.000 0.943 260 S CB 0.090 62.711 63.200 -0.965 0.000 0.786 260 S HN 0.253 nan 8.310 nan 0.000 0.508 261 F N -0.371 119.540 119.950 -0.065 0.000 2.711 261 F HA 0.370 4.895 4.527 -0.004 0.000 0.296 261 F C 1.604 177.338 175.800 -0.111 0.000 1.096 261 F CA -0.191 57.779 58.000 -0.051 0.000 1.280 261 F CB 0.274 39.274 39.000 -0.001 0.000 1.060 261 F HN 0.087 nan 8.300 nan 0.000 0.608 262 I N 0.242 120.763 120.570 -0.082 0.000 2.726 262 I HA 0.104 4.272 4.170 -0.002 0.000 0.243 262 I C 0.604 176.585 176.117 -0.227 0.000 1.082 262 I CA 0.857 62.037 61.300 -0.200 0.000 1.447 262 I CB -0.732 37.045 38.000 -0.371 0.000 1.250 262 I HN 0.091 nan 8.210 nan 0.000 0.453 263 E N 0.000 119.987 120.200 -0.354 0.000 2.725 263 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 263 E CA 0.000 56.301 56.400 -0.166 0.000 0.976 263 E CB 0.000 29.651 29.700 -0.081 0.000 0.812 263 E HN 0.000 nan 8.360 nan 0.000 0.440