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 2iu4_1_A DATA FIRST_RESID 8 DATA SEQUENCE NEIPEEMLKG IDLTYPQLTY LPETGILYDN TYNEKTVPII SGGGSGHEPA DATA SEQUENCE HVGYVGSGML AAAVTGPLFI PPKSKNILKA IRQVNSGKGV FVIIKNFEAD DATA SEQUENCE LKEFNEAIKE ARTEGIDVRY IVSHDDISVN AYNFHKRHRG VAGTILLHKI DATA SEQUENCE LGAFAKEGGS IDEIEQLALS LSPEIYTLGV ALAPVHFPHQ KTSFVLAEDE DATA SEQUENCE VSFGIGIXGE PGYRVEKFEG SERIAIELVN KLKAEINWQK KANKNYILLV DATA SEQUENCE NGLGSTTLME LYSFQYDVMR LLELEGLSVK FCKVGNLMTS CDMSGISLTL DATA SEQUENCE CSVKDPKWLD YLNVPTGAFA WLEHH 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.505 175.510 -0.009 0.000 1.280 8 N CA 0.000 53.039 53.050 -0.018 0.000 0.885 8 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 9 E N 1.151 121.343 120.200 -0.013 0.000 2.222 9 E HA 0.401 4.753 4.350 0.002 0.000 0.267 9 E C -0.381 176.219 176.600 -0.000 0.000 0.884 9 E CA -0.696 55.703 56.400 -0.002 0.000 0.764 9 E CB 2.508 32.206 29.700 -0.004 0.000 1.169 9 E HN 0.146 nan 8.360 nan 0.000 0.413 10 I N 4.102 124.685 120.570 0.021 0.000 2.775 10 I HA -0.030 4.142 4.170 0.002 0.000 0.290 10 I C -1.618 174.503 176.117 0.007 0.000 1.203 10 I CA -1.118 60.201 61.300 0.031 0.000 1.433 10 I CB 0.187 38.233 38.000 0.077 0.000 1.354 10 I HN 0.296 nan 8.210 nan 0.000 0.579 11 P HA 0.034 nan 4.420 nan 0.000 0.241 11 P C 0.215 177.467 177.300 -0.081 0.000 1.760 11 P CA 0.067 63.136 63.100 -0.052 0.000 1.081 11 P CB 0.527 32.186 31.700 -0.067 0.000 1.975 12 E N 2.367 122.545 120.200 -0.036 0.000 2.058 12 E HA -0.219 4.132 4.350 0.002 0.000 0.194 12 E C 1.626 178.182 176.600 -0.073 0.000 0.997 12 E CA 1.670 58.059 56.400 -0.017 0.000 0.801 12 E CB -0.280 29.463 29.700 0.072 0.000 0.746 12 E HN 0.394 nan 8.360 nan 0.000 0.450 13 E N -0.295 119.877 120.200 -0.045 0.000 2.110 13 E HA -0.210 4.142 4.350 0.002 0.000 0.193 13 E C 2.095 178.646 176.600 -0.081 0.000 0.988 13 E CA 1.292 57.664 56.400 -0.046 0.000 0.804 13 E CB -0.234 29.447 29.700 -0.032 0.000 0.745 13 E HN 0.398 nan 8.360 nan 0.000 0.458 14 M N 0.589 120.130 119.600 -0.098 0.000 2.132 14 M HA -0.153 4.328 4.480 0.002 0.000 0.263 14 M C 1.977 178.191 176.300 -0.143 0.000 1.065 14 M CA 1.400 56.642 55.300 -0.096 0.000 1.122 14 M CB 0.078 32.630 32.600 -0.081 0.000 1.365 14 M HN 0.087 nan 8.290 nan 0.000 0.411 15 L N 0.146 121.202 121.223 -0.278 0.000 2.109 15 L HA -0.173 4.168 4.340 0.002 0.000 0.207 15 L C 2.409 179.043 176.870 -0.394 0.000 1.086 15 L CA 1.211 55.749 54.840 -0.503 0.000 0.760 15 L CB -0.557 40.791 42.059 -1.185 0.000 0.910 15 L HN 0.261 nan 8.230 nan 0.000 0.437 16 K N 0.006 120.256 120.400 -0.250 0.000 2.097 16 K HA -0.119 4.203 4.320 0.002 0.000 0.206 16 K C 2.127 178.717 176.600 -0.016 0.000 1.049 16 K CA 1.274 57.556 56.287 -0.008 0.000 0.933 16 K CB -0.432 32.100 32.500 0.053 0.000 0.717 16 K HN 0.404 nan 8.250 nan 0.000 0.442 17 G N 1.431 110.199 108.800 -0.052 0.000 2.402 17 G HA2 -0.204 3.757 3.960 0.002 0.000 0.216 17 G HA3 -0.204 3.757 3.960 0.002 0.000 0.216 17 G C 1.507 176.378 174.900 -0.049 0.000 1.162 17 G CA 0.492 45.559 45.100 -0.054 0.000 0.777 17 G HN 0.117 nan 8.290 nan 0.000 0.539 18 I N 0.963 121.524 120.570 -0.015 0.000 2.151 18 I HA -0.206 3.966 4.170 0.002 0.000 0.243 18 I C 2.536 178.738 176.117 0.140 0.000 1.080 18 I CA 1.586 62.944 61.300 0.096 0.000 1.339 18 I CB -0.196 37.888 38.000 0.139 0.000 1.039 18 I HN 0.121 nan 8.210 nan 0.000 0.409 19 D N 1.163 121.616 120.400 0.088 0.000 2.123 19 D HA -0.181 4.460 4.640 0.002 0.000 0.196 19 D C 2.256 178.581 176.300 0.042 0.000 0.992 19 D CA 1.520 55.577 54.000 0.094 0.000 0.833 19 D CB -0.138 40.734 40.800 0.121 0.000 0.954 19 D HN 0.280 nan 8.370 nan 0.000 0.455 20 L N -0.070 121.152 121.223 -0.002 0.000 2.131 20 L HA -0.142 4.199 4.340 0.002 0.000 0.210 20 L C 2.528 179.331 176.870 -0.111 0.000 1.092 20 L CA 1.344 56.159 54.840 -0.043 0.000 0.759 20 L CB -0.421 41.608 42.059 -0.050 0.000 0.903 20 L HN 0.067 nan 8.230 nan 0.000 0.435 21 T N -2.092 112.342 114.554 -0.200 0.000 2.896 21 T HA -0.062 4.289 4.350 0.002 0.000 0.263 21 T C -0.151 174.203 174.700 -0.577 0.000 1.050 21 T CA 0.842 62.658 62.100 -0.474 0.000 1.140 21 T CB -0.094 68.315 68.868 -0.765 0.000 0.877 21 T HN 0.037 nan 8.240 nan 0.000 0.457 22 Y N 0.559 120.836 120.300 -0.037 0.000 2.328 22 Y HA 0.361 4.912 4.550 0.002 0.000 0.333 22 Y C -2.071 173.835 175.900 0.011 0.000 0.958 22 Y CA -2.958 55.142 58.100 -0.000 0.000 1.167 22 Y CB 1.551 40.035 38.460 0.040 0.000 1.151 22 Y HN -0.028 nan 8.280 nan 0.000 0.470 23 P HA -0.179 nan 4.420 nan 0.000 0.220 23 P C 1.203 178.554 177.300 0.086 0.000 1.148 23 P CA 1.228 64.375 63.100 0.080 0.000 0.803 23 P CB 0.388 32.127 31.700 0.064 0.000 0.782 24 Q N -0.669 119.205 119.800 0.123 0.000 2.425 24 Q HA 0.039 4.380 4.340 0.002 0.000 0.204 24 Q C 0.191 176.226 176.000 0.059 0.000 0.933 24 Q CA 0.596 56.456 55.803 0.094 0.000 0.939 24 Q CB -0.313 28.491 28.738 0.111 0.000 1.044 24 Q HN 0.292 nan 8.270 nan 0.000 0.513 25 L N 1.209 122.472 121.223 0.066 0.000 2.334 25 L HA 0.544 4.886 4.340 0.002 0.000 0.276 25 L C -0.516 176.297 176.870 -0.094 0.000 1.014 25 L CA -0.577 54.262 54.840 -0.000 0.000 0.815 25 L CB 2.258 44.378 42.059 0.102 0.000 1.268 25 L HN -0.153 nan 8.230 nan 0.000 0.428 26 T N 0.827 115.180 114.554 -0.336 0.000 2.886 26 T HA 0.377 4.729 4.350 0.002 0.000 0.292 26 T C -1.455 173.105 174.700 -0.233 0.000 1.012 26 T CA -0.429 61.451 62.100 -0.365 0.000 0.982 26 T CB 1.505 69.991 68.868 -0.638 0.000 1.018 26 T HN 0.278 nan 8.240 nan 0.000 0.451 27 Y N 3.199 123.435 120.300 -0.108 0.000 2.341 27 Y HA 0.620 5.171 4.550 0.003 0.000 0.337 27 Y C -1.120 174.830 175.900 0.084 0.000 1.014 27 Y CA -1.656 56.452 58.100 0.013 0.000 1.111 27 Y CB 0.677 39.156 38.460 0.031 0.000 1.194 27 Y HN 0.527 nan 8.280 nan 0.000 0.462 28 L N 9.501 130.388 121.223 -0.560 0.000 2.268 28 L HA 0.371 4.712 4.340 0.002 0.000 0.289 28 L C -2.216 174.116 176.870 -0.898 0.000 1.064 28 L CA -1.973 52.579 54.840 -0.479 0.000 0.824 28 L CB 0.631 42.598 42.059 -0.155 0.000 1.202 28 L HN 0.550 nan 8.230 nan 0.000 0.433 29 P HA -0.076 nan 4.420 nan 0.000 0.263 29 P C 0.104 177.296 177.300 -0.181 0.000 1.175 29 P CA 0.435 63.335 63.100 -0.333 0.000 0.761 29 P CB 0.313 31.962 31.700 -0.086 0.000 0.794 30 E N -0.567 119.632 120.200 -0.001 0.000 3.496 30 E HA -0.242 4.110 4.350 0.002 0.000 0.300 30 E C 0.553 177.174 176.600 0.036 0.000 0.877 30 E CA 1.385 57.815 56.400 0.049 0.000 1.050 30 E CB -2.158 27.555 29.700 0.021 0.000 1.532 30 E HN 0.709 nan 8.360 nan 0.000 0.447 31 T N -4.470 110.090 114.554 0.011 0.000 2.975 31 T HA 0.420 4.772 4.350 0.002 0.000 0.257 31 T C 1.513 176.287 174.700 0.123 0.000 1.003 31 T CA 0.893 63.009 62.100 0.026 0.000 0.932 31 T CB 1.010 69.856 68.868 -0.037 0.000 1.087 31 T HN 0.675 nan 8.240 nan 0.000 0.512 32 G N 1.855 110.836 108.800 0.302 0.000 2.189 32 G HA2 -0.232 3.729 3.960 0.002 0.000 0.267 32 G HA3 -0.232 3.729 3.960 0.002 0.000 0.267 32 G C 0.024 175.152 174.900 0.381 0.000 0.975 32 G CA 0.321 45.635 45.100 0.356 0.000 0.644 32 G HN 0.683 nan 8.290 nan 0.000 0.537 33 I N 0.770 121.535 120.570 0.326 0.000 2.325 33 I HA 0.515 4.687 4.170 0.002 0.000 0.291 33 I C 0.130 176.489 176.117 0.403 0.000 1.019 33 I CA -0.818 60.640 61.300 0.263 0.000 1.302 33 I CB 1.317 39.404 38.000 0.145 0.000 1.401 33 I HN 0.097 nan 8.210 nan 0.000 0.485 34 L N 9.661 131.101 121.223 0.362 0.000 2.322 34 L HA 0.548 4.890 4.340 0.002 0.000 0.281 34 L C -0.929 176.108 176.870 0.279 0.000 1.014 34 L CA -0.291 54.745 54.840 0.326 0.000 0.815 34 L CB 0.976 43.171 42.059 0.227 0.000 1.247 34 L HN 0.482 nan 8.230 nan 0.000 0.421 35 Y N 0.895 121.270 120.300 0.126 0.000 2.576 35 Y HA 0.621 5.173 4.550 0.002 0.000 0.346 35 Y C -0.819 175.134 175.900 0.088 0.000 1.018 35 Y CA -1.532 56.616 58.100 0.081 0.000 1.050 35 Y CB 0.858 39.359 38.460 0.067 0.000 1.280 35 Y HN 0.635 nan 8.280 nan 0.000 0.474 36 D N 1.885 122.412 120.400 0.211 0.000 2.344 36 D HA 0.035 4.677 4.640 0.002 0.000 0.253 36 D C 0.281 176.742 176.300 0.269 0.000 1.255 36 D CA -0.121 53.971 54.000 0.154 0.000 0.894 36 D CB 0.268 41.151 40.800 0.140 0.000 1.067 36 D HN 0.755 nan 8.370 nan 0.000 0.492 37 N N 1.628 120.399 118.700 0.119 0.000 2.521 37 N HA -0.084 4.657 4.740 0.002 0.000 0.188 37 N C 0.685 176.308 175.510 0.188 0.000 1.146 37 N CA 0.350 53.515 53.050 0.192 0.000 0.893 37 N CB 0.058 38.560 38.487 0.026 0.000 0.975 37 N HN 0.198 nan 8.380 nan 0.000 0.451 38 T N -1.116 113.539 114.554 0.169 0.000 3.081 38 T HA -0.000 4.351 4.350 0.002 0.000 0.250 38 T C -0.373 174.422 174.700 0.160 0.000 1.100 38 T CA -0.211 61.972 62.100 0.137 0.000 1.038 38 T CB -0.430 68.503 68.868 0.109 0.000 0.962 38 T HN 0.343 nan 8.240 nan 0.000 0.516 39 Y N 2.754 123.109 120.300 0.091 0.000 2.465 39 Y HA 0.224 4.776 4.550 0.003 0.000 0.331 39 Y C 0.616 176.548 175.900 0.054 0.000 1.102 39 Y CA -0.941 57.200 58.100 0.068 0.000 1.358 39 Y CB 0.044 38.553 38.460 0.082 0.000 1.213 39 Y HN -0.079 nan 8.280 nan 0.000 0.525 40 N N 4.052 122.437 118.700 -0.525 0.000 2.282 40 N HA 0.113 4.855 4.740 0.002 0.000 0.240 40 N C -0.673 174.488 175.510 -0.583 0.000 1.182 40 N CA 0.149 52.936 53.050 -0.439 0.000 0.874 40 N CB 0.118 38.489 38.487 -0.194 0.000 1.126 40 N HN 0.800 nan 8.380 nan 0.000 0.516 41 E N -0.672 118.807 120.200 -1.201 0.000 2.971 41 E HA -0.273 4.079 4.350 0.002 0.000 0.278 41 E C 0.419 176.848 176.600 -0.285 0.000 1.009 41 E CA 0.351 56.367 56.400 -0.641 0.000 0.862 41 E CB -0.480 29.059 29.700 -0.268 0.000 1.436 41 E HN 0.313 nan 8.360 nan 0.000 0.434 42 K N -0.195 120.039 120.400 -0.276 0.000 2.314 42 K HA 0.038 4.360 4.320 0.002 0.000 0.198 42 K C 1.239 177.809 176.600 -0.049 0.000 1.045 42 K CA 1.353 57.568 56.287 -0.120 0.000 0.988 42 K CB 0.391 32.828 32.500 -0.104 0.000 0.783 42 K HN 0.415 nan 8.250 nan 0.000 0.484 43 T N -2.155 112.406 114.554 0.012 0.000 2.926 43 T HA 0.440 4.791 4.350 0.002 0.000 0.289 43 T C 0.159 174.953 174.700 0.155 0.000 1.054 43 T CA -0.879 61.258 62.100 0.060 0.000 1.015 43 T CB 1.936 70.837 68.868 0.055 0.000 1.167 43 T HN -0.241 nan 8.240 nan 0.000 0.526 44 V N 3.952 123.909 119.914 0.072 0.000 2.529 44 V HA 0.275 4.397 4.120 0.002 0.000 0.292 44 V C -1.726 174.411 176.094 0.072 0.000 1.028 44 V CA -1.015 61.334 62.300 0.081 0.000 1.074 44 V CB 0.090 31.928 31.823 0.024 0.000 0.958 44 V HN 0.789 nan 8.190 nan 0.000 0.481 45 P HA 0.397 nan 4.420 nan 0.000 0.284 45 P C -1.059 176.213 177.300 -0.046 0.000 1.253 45 P CA -0.354 62.660 63.100 -0.143 0.000 0.800 45 P CB 1.326 32.888 31.700 -0.231 0.000 0.961 46 I N 4.277 124.797 120.570 -0.084 0.000 2.404 46 I HA 0.463 4.635 4.170 0.002 0.000 0.293 46 I C 0.763 176.854 176.117 -0.043 0.000 0.992 46 I CA -0.913 60.397 61.300 0.017 0.000 1.149 46 I CB 1.367 39.364 38.000 -0.006 0.000 1.315 46 I HN 0.411 nan 8.210 nan 0.000 0.446 47 I N 1.741 122.312 120.570 0.001 0.000 3.042 47 I HA 0.869 5.041 4.170 0.002 0.000 0.310 47 I C -0.356 175.734 176.117 -0.046 0.000 1.117 47 I CA -0.466 60.817 61.300 -0.028 0.000 1.003 47 I CB 2.438 40.449 38.000 0.019 0.000 1.228 47 I HN 0.530 nan 8.210 nan 0.000 0.443 48 S N 1.063 116.722 115.700 -0.068 0.000 2.757 48 S HA 0.993 5.464 4.470 0.002 0.000 0.285 48 S C -0.669 173.951 174.600 0.034 0.000 1.196 48 S CA 0.012 58.126 58.200 -0.144 0.000 0.856 48 S CB 1.546 64.501 63.200 -0.409 0.000 1.212 48 S HN 1.570 nan 8.310 nan 0.000 0.516 49 G N -0.933 107.868 108.800 0.000 0.000 2.317 49 G HA2 0.596 4.557 3.960 0.002 0.000 0.293 49 G HA3 0.596 4.557 3.960 0.002 0.000 0.293 49 G C -0.225 174.953 174.900 0.463 0.000 1.287 49 G CA 0.291 45.587 45.100 0.327 0.000 0.850 49 G HN 1.904 nan 8.290 nan 0.000 0.515 50 G N -2.031 107.059 108.800 0.484 0.000 2.356 50 G HA2 0.637 4.599 3.960 0.002 0.000 0.288 50 G HA3 0.637 4.599 3.960 0.002 0.000 0.288 50 G C 0.248 175.357 174.900 0.349 0.000 1.302 50 G CA 0.435 45.806 45.100 0.451 0.000 0.887 50 G HN 1.983 nan 8.290 nan 0.000 0.521 51 G N -0.441 108.558 108.800 0.332 0.000 2.594 51 G HA2 0.513 4.475 3.960 0.002 0.000 0.243 51 G HA3 0.513 4.475 3.960 0.002 0.000 0.243 51 G C 0.637 175.631 174.900 0.156 0.000 1.229 51 G CA 1.094 46.334 45.100 0.234 0.000 0.843 51 G HN 1.294 nan 8.290 nan 0.000 0.578 52 S N -1.133 114.582 115.700 0.024 0.000 2.600 52 S HA 0.494 4.966 4.470 0.002 0.000 0.265 52 S C 1.413 175.842 174.600 -0.284 0.000 1.325 52 S CA 1.031 59.184 58.200 -0.077 0.000 1.002 52 S CB 0.608 63.762 63.200 -0.076 0.000 0.921 52 S HN 2.108 nan 8.310 nan 0.000 0.554 53 G N 1.662 110.295 108.800 -0.278 0.000 2.179 53 G HA2 -0.129 3.833 3.960 0.002 0.000 0.220 53 G HA3 -0.129 3.833 3.960 0.002 0.000 0.220 53 G C 0.234 175.024 174.900 -0.184 0.000 0.990 53 G CA 0.285 45.192 45.100 -0.322 0.000 0.646 53 G HN 0.768 nan 8.290 nan 0.000 0.517 54 H N 0.375 119.527 119.070 0.137 0.000 2.784 54 H HA 0.285 4.842 4.556 0.002 0.000 0.273 54 H C 0.666 176.023 175.328 0.047 0.000 1.112 54 H CA 0.112 56.219 56.048 0.098 0.000 1.162 54 H CB 0.484 30.276 29.762 0.050 0.000 1.586 54 H HN 0.494 nan 8.280 nan 0.000 0.548 55 E N 3.349 123.608 120.200 0.099 0.000 2.608 55 E HA -0.055 4.297 4.350 0.002 0.000 0.259 55 E C -1.362 175.288 176.600 0.082 0.000 0.951 55 E CA -0.603 55.843 56.400 0.076 0.000 0.945 55 E CB 0.778 30.520 29.700 0.070 0.000 0.916 55 E HN 0.246 nan 8.360 nan 0.000 0.477 56 P HA 0.013 nan 4.420 nan 0.000 0.249 56 P C -0.423 176.780 177.300 -0.161 0.000 1.229 56 P CA 0.210 63.256 63.100 -0.090 0.000 0.788 56 P CB 0.367 31.924 31.700 -0.238 0.000 1.072 57 A N 0.918 123.787 122.820 0.083 0.000 2.491 57 A HA 0.105 4.427 4.320 0.002 0.000 0.261 57 A C 0.555 178.087 177.584 -0.086 0.000 1.101 57 A CA 0.132 52.198 52.037 0.048 0.000 0.772 57 A CB -0.498 18.411 19.000 -0.152 0.000 1.043 57 A HN 0.215 nan 8.150 nan 0.000 0.501 58 H N 2.487 121.704 119.070 0.245 0.000 2.893 58 H HA 0.040 4.598 4.556 0.003 0.000 0.270 58 H C 1.826 177.198 175.328 0.075 0.000 1.095 58 H CA 1.206 57.433 56.048 0.298 0.000 1.186 58 H CB 0.183 30.103 29.762 0.263 0.000 1.562 58 H HN 0.645 nan 8.280 nan 0.000 0.536 59 V N -1.126 118.825 119.914 0.062 0.000 2.594 59 V HA -0.018 4.104 4.120 0.002 0.000 0.253 59 V C 2.234 178.107 176.094 -0.369 0.000 1.069 59 V CA 1.962 64.248 62.300 -0.025 0.000 1.082 59 V CB -1.079 30.794 31.823 0.084 0.000 0.680 59 V HN 0.304 nan 8.190 nan 0.000 0.469 60 G N -1.772 106.535 108.800 -0.822 0.000 2.920 60 G HA2 -0.000 3.961 3.960 0.002 0.000 0.208 60 G HA3 -0.000 3.961 3.960 0.002 0.000 0.208 60 G C 0.846 175.026 174.900 -1.199 0.000 1.159 60 G CA 0.300 44.302 45.100 -1.830 0.000 0.784 60 G HN 0.643 nan 8.290 nan 0.000 0.535 61 Y N -0.087 120.067 120.300 -0.243 0.000 2.584 61 Y HA 0.364 4.915 4.550 0.002 0.000 0.254 61 Y C 0.625 176.457 175.900 -0.112 0.000 1.177 61 Y CA -1.259 56.795 58.100 -0.076 0.000 1.216 61 Y CB 0.324 38.858 38.460 0.124 0.000 1.172 61 Y HN -0.111 nan 8.280 nan 0.000 0.529 62 V N 1.106 120.983 119.914 -0.063 0.000 2.432 62 V HA 0.781 4.903 4.120 0.002 0.000 0.271 62 V C 0.580 176.658 176.094 -0.026 0.000 1.046 62 V CA 0.132 62.414 62.300 -0.030 0.000 0.945 62 V CB 0.524 32.347 31.823 -0.001 0.000 0.992 62 V HN 0.470 nan 8.190 nan 0.000 0.471 63 G N 3.005 111.805 108.800 -0.000 0.000 2.320 63 G HA2 0.286 4.247 3.960 0.002 0.000 0.297 63 G HA3 0.286 4.247 3.960 0.002 0.000 0.297 63 G C -0.762 174.157 174.900 0.033 0.000 1.344 63 G CA -0.292 44.824 45.100 0.028 0.000 0.851 63 G HN 0.670 nan 8.290 nan 0.000 0.567 64 S N -0.514 115.222 115.700 0.059 0.000 2.537 64 S HA 0.463 4.934 4.470 0.002 0.000 0.286 64 S C 1.659 176.277 174.600 0.030 0.000 1.299 64 S CA 1.816 60.055 58.200 0.065 0.000 1.067 64 S CB 0.153 63.398 63.200 0.076 0.000 0.864 64 S HN 2.640 nan 8.310 nan 0.000 0.494 65 G N 3.987 112.792 108.800 0.008 0.000 2.199 65 G HA2 -0.231 3.730 3.960 0.002 0.000 0.254 65 G HA3 -0.231 3.730 3.960 0.002 0.000 0.254 65 G C 0.239 175.095 174.900 -0.074 0.000 0.982 65 G CA 0.695 45.776 45.100 -0.031 0.000 0.632 65 G HN 0.616 nan 8.290 nan 0.000 0.529 66 M N -1.078 118.486 119.600 -0.060 0.000 2.315 66 M HA 0.522 5.004 4.480 0.002 0.000 0.227 66 M C 0.294 176.539 176.300 -0.091 0.000 1.356 66 M CA -0.602 54.650 55.300 -0.080 0.000 1.829 66 M CB 0.188 32.768 32.600 -0.034 0.000 1.261 66 M HN -0.029 nan 8.290 nan 0.000 0.901 67 L N 1.053 122.219 121.223 -0.094 0.000 2.416 67 L HA 0.189 4.530 4.340 0.002 0.000 0.272 67 L C 1.075 177.876 176.870 -0.115 0.000 1.161 67 L CA -0.420 54.341 54.840 -0.131 0.000 0.845 67 L CB 0.596 42.554 42.059 -0.169 0.000 1.119 67 L HN 0.738 nan 8.230 nan 0.000 0.464 68 A N 3.007 125.714 122.820 -0.188 0.000 2.016 68 A HA 0.430 4.752 4.320 0.002 0.000 0.217 68 A C 0.892 178.430 177.584 -0.076 0.000 1.162 68 A CA 1.215 53.093 52.037 -0.264 0.000 0.662 68 A CB -0.064 18.532 19.000 -0.673 0.000 0.812 68 A HN 0.804 nan 8.150 nan 0.000 0.450 69 A N -2.147 120.651 122.820 -0.037 0.000 2.604 69 A HA 0.721 5.042 4.320 0.002 0.000 0.295 69 A C -0.707 176.907 177.584 0.051 0.000 1.067 69 A CA 0.068 52.145 52.037 0.065 0.000 0.683 69 A CB 0.488 19.536 19.000 0.080 0.000 1.281 69 A HN 1.545 nan 8.150 nan 0.000 0.407 70 A N 0.269 123.152 122.820 0.105 0.000 2.435 70 A HA 0.778 5.100 4.320 0.002 0.000 0.304 70 A C -1.249 176.434 177.584 0.166 0.000 1.064 70 A CA -0.535 51.575 52.037 0.121 0.000 0.727 70 A CB 1.638 20.725 19.000 0.145 0.000 1.284 70 A HN 1.613 nan 8.150 nan 0.000 0.415 71 V N 1.670 121.692 119.914 0.179 0.000 2.407 71 V HA 0.570 4.691 4.120 0.002 0.000 0.291 71 V C -0.140 176.064 176.094 0.183 0.000 1.018 71 V CA -0.310 62.085 62.300 0.158 0.000 0.842 71 V CB 1.491 33.362 31.823 0.081 0.000 0.996 71 V HN 0.912 nan 8.190 nan 0.000 0.426 72 T N 3.910 118.567 114.554 0.172 0.000 2.797 72 T HA 0.682 5.033 4.350 0.002 0.000 0.279 72 T C 0.514 175.286 174.700 0.121 0.000 0.991 72 T CA -0.099 62.100 62.100 0.166 0.000 0.979 72 T CB 1.775 70.725 68.868 0.136 0.000 0.943 72 T HN 0.896 nan 8.240 nan 0.000 0.444 73 G N 3.040 111.908 108.800 0.114 0.000 2.671 73 G HA2 0.676 4.638 3.960 0.002 0.000 0.275 73 G HA3 0.676 4.638 3.960 0.002 0.000 0.275 73 G C -2.711 172.220 174.900 0.051 0.000 1.368 73 G CA -1.652 43.494 45.100 0.076 0.000 1.044 73 G HN 0.414 nan 8.290 nan 0.000 0.543 74 P HA 0.135 nan 4.420 nan 0.000 0.272 74 P C -0.007 177.282 177.300 -0.020 0.000 1.254 74 P CA -0.664 62.437 63.100 0.001 0.000 0.795 74 P CB 0.377 32.078 31.700 0.002 0.000 1.022 75 L N 2.146 123.315 121.223 -0.090 0.000 2.628 75 L HA 0.010 4.351 4.340 0.002 0.000 0.274 75 L C 0.018 176.849 176.870 -0.066 0.000 1.209 75 L CA 0.699 55.406 54.840 -0.223 0.000 0.930 75 L CB -1.685 40.172 42.059 -0.337 0.000 1.183 75 L HN 0.266 nan 8.230 nan 0.000 0.492 76 F N 3.505 123.408 119.950 -0.078 0.000 3.034 76 F HA -0.270 4.258 4.527 0.002 0.000 0.286 76 F C 0.254 176.055 175.800 0.003 0.000 0.804 76 F CA 0.653 58.635 58.000 -0.030 0.000 1.161 76 F CB -2.333 36.669 39.000 0.004 0.000 1.317 76 F HN 0.407 nan 8.300 nan 0.000 0.453 77 I N 1.638 122.314 120.570 0.177 0.000 2.498 77 I HA 0.337 4.509 4.170 0.002 0.000 0.290 77 I C -2.069 174.119 176.117 0.119 0.000 1.032 77 I CA -1.919 59.453 61.300 0.119 0.000 1.073 77 I CB 2.773 40.819 38.000 0.077 0.000 1.251 77 I HN -0.337 nan 8.210 nan 0.000 0.426 78 P HA 0.220 nan 4.420 nan 0.000 0.274 78 P C -2.683 174.658 177.300 0.069 0.000 1.246 78 P CA -1.521 61.667 63.100 0.146 0.000 0.795 78 P CB -0.254 31.556 31.700 0.183 0.000 1.006 79 P HA 0.100 nan 4.420 nan 0.000 0.272 79 P C -0.097 177.147 177.300 -0.092 0.000 1.223 79 P CA 0.062 63.145 63.100 -0.029 0.000 0.784 79 P CB 0.525 32.188 31.700 -0.061 0.000 0.923 80 K N 0.869 121.230 120.400 -0.066 0.000 2.355 80 K HA 0.040 4.361 4.320 0.002 0.000 0.270 80 K C 1.747 178.267 176.600 -0.133 0.000 1.003 80 K CA 0.217 56.457 56.287 -0.077 0.000 0.957 80 K CB 0.207 32.681 32.500 -0.043 0.000 0.939 80 K HN 0.495 nan 8.250 nan 0.000 0.482 81 S N 2.744 118.365 115.700 -0.132 0.000 2.387 81 S HA -0.264 4.207 4.470 0.002 0.000 0.230 81 S C 1.756 176.287 174.600 -0.115 0.000 1.035 81 S CA 1.704 59.813 58.200 -0.152 0.000 1.014 81 S CB -0.312 62.825 63.200 -0.105 0.000 0.836 81 S HN 0.739 nan 8.310 nan 0.000 0.466 82 K N 1.910 122.264 120.400 -0.077 0.000 2.152 82 K HA -0.132 4.190 4.320 0.002 0.000 0.206 82 K C 1.698 178.262 176.600 -0.061 0.000 1.048 82 K CA 1.868 58.120 56.287 -0.058 0.000 0.933 82 K CB -0.642 31.834 32.500 -0.040 0.000 0.721 82 K HN 0.545 nan 8.250 nan 0.000 0.447 83 N N 0.659 119.317 118.700 -0.069 0.000 2.250 83 N HA 0.059 4.800 4.740 0.002 0.000 0.181 83 N C 1.793 177.258 175.510 -0.075 0.000 1.017 83 N CA 0.945 53.962 53.050 -0.056 0.000 0.866 83 N CB -0.057 38.411 38.487 -0.031 0.000 0.985 83 N HN 0.107 nan 8.380 nan 0.000 0.429 84 I N 0.561 121.045 120.570 -0.143 0.000 2.208 84 I HA -0.242 3.930 4.170 0.002 0.000 0.245 84 I C 2.125 178.186 176.117 -0.094 0.000 1.097 84 I CA 0.774 61.966 61.300 -0.179 0.000 1.363 84 I CB -0.164 37.596 38.000 -0.401 0.000 1.051 84 I HN 0.192 nan 8.210 nan 0.000 0.413 85 L N 1.219 122.391 121.223 -0.086 0.000 2.046 85 L HA -0.215 4.127 4.340 0.002 0.000 0.208 85 L C 2.465 179.311 176.870 -0.040 0.000 1.077 85 L CA 1.896 56.704 54.840 -0.052 0.000 0.747 85 L CB -0.806 41.224 42.059 -0.049 0.000 0.896 85 L HN 0.115 nan 8.230 nan 0.000 0.432 86 K N -0.759 119.614 120.400 -0.044 0.000 2.032 86 K HA -0.204 4.118 4.320 0.002 0.000 0.209 86 K C 1.960 178.534 176.600 -0.043 0.000 1.048 86 K CA 1.555 57.818 56.287 -0.041 0.000 0.927 86 K CB -0.245 32.230 32.500 -0.041 0.000 0.712 86 K HN 0.449 nan 8.250 nan 0.000 0.441 87 A N 1.144 123.944 122.820 -0.034 0.000 1.898 87 A HA -0.109 4.212 4.320 0.002 0.000 0.216 87 A C 2.075 179.646 177.584 -0.021 0.000 1.181 87 A CA 1.364 53.386 52.037 -0.025 0.000 0.620 87 A CB -0.507 18.498 19.000 0.007 0.000 0.819 87 A HN 0.349 nan 8.150 nan 0.000 0.442 88 I N -0.878 119.686 120.570 -0.010 0.000 2.179 88 I HA -0.289 3.883 4.170 0.002 0.000 0.242 88 I C 2.791 178.907 176.117 -0.002 0.000 1.088 88 I CA 1.511 62.812 61.300 0.002 0.000 1.357 88 I CB -0.324 37.680 38.000 0.008 0.000 1.051 88 I HN 0.290 nan 8.210 nan 0.000 0.409 89 R N 0.155 120.647 120.500 -0.014 0.000 2.092 89 R HA -0.209 4.132 4.340 0.002 0.000 0.231 89 R C 2.316 178.603 176.300 -0.022 0.000 1.119 89 R CA 1.332 57.423 56.100 -0.015 0.000 0.970 89 R CB -0.353 29.934 30.300 -0.022 0.000 0.864 89 R HN 0.446 nan 8.270 nan 0.000 0.440 90 Q N 0.842 120.615 119.800 -0.045 0.000 2.084 90 Q HA -0.131 4.211 4.340 0.002 0.000 0.202 90 Q C 1.948 177.931 176.000 -0.029 0.000 0.978 90 Q CA 1.976 57.735 55.803 -0.074 0.000 0.844 90 Q CB 0.183 28.826 28.738 -0.158 0.000 0.898 90 Q HN 0.376 nan 8.270 nan 0.000 0.426 91 V N -1.162 118.753 119.914 0.002 0.000 3.235 91 V HA 0.060 4.181 4.120 0.002 0.000 0.259 91 V C 0.690 176.866 176.094 0.137 0.000 1.133 91 V CA 0.474 62.828 62.300 0.091 0.000 1.128 91 V CB -0.832 30.987 31.823 -0.007 0.000 0.757 91 V HN 0.232 nan 8.190 nan 0.000 0.469 92 N N 2.066 120.806 118.700 0.067 0.000 2.483 92 N HA 0.131 4.872 4.740 0.002 0.000 0.264 92 N C 0.657 176.202 175.510 0.058 0.000 1.197 92 N CA 0.954 54.042 53.050 0.063 0.000 0.927 92 N CB 0.972 39.480 38.487 0.035 0.000 1.065 92 N HN 0.519 nan 8.380 nan 0.000 0.461 93 S N 1.357 117.092 115.700 0.058 0.000 3.009 93 S HA 0.342 4.813 4.470 0.002 0.000 0.254 93 S C 0.965 175.579 174.600 0.023 0.000 1.004 93 S CA 0.033 58.251 58.200 0.030 0.000 1.119 93 S CB -0.275 62.934 63.200 0.015 0.000 1.075 93 S HN 0.986 nan 8.310 nan 0.000 0.618 94 G N 1.975 110.793 108.800 0.030 0.000 2.157 94 G HA2 -0.238 3.724 3.960 0.002 0.000 0.239 94 G HA3 -0.238 3.724 3.960 0.002 0.000 0.239 94 G C 0.410 175.326 174.900 0.027 0.000 0.982 94 G CA 0.276 45.391 45.100 0.024 0.000 0.650 94 G HN 0.559 nan 8.290 nan 0.000 0.527 95 K N 0.342 120.765 120.400 0.037 0.000 2.372 95 K HA 0.507 4.829 4.320 0.002 0.000 0.200 95 K C 1.071 177.702 176.600 0.052 0.000 1.022 95 K CA 0.262 56.572 56.287 0.038 0.000 1.125 95 K CB 1.021 33.543 32.500 0.037 0.000 0.855 95 K HN 1.507 nan 8.250 nan 0.000 0.524 96 G N 0.646 109.481 108.800 0.060 0.000 2.629 96 G HA2 -0.115 3.847 3.960 0.002 0.000 0.686 96 G HA3 -0.115 3.847 3.960 0.002 0.000 0.686 96 G C -1.157 173.796 174.900 0.089 0.000 1.232 96 G CA -1.119 44.027 45.100 0.076 0.000 0.803 96 G HN -0.043 nan 8.290 nan 0.000 0.638 97 V N 1.272 121.242 119.914 0.093 0.000 2.709 97 V HA 0.726 4.847 4.120 0.002 0.000 0.308 97 V C -0.547 175.624 176.094 0.127 0.000 1.062 97 V CA -0.728 61.630 62.300 0.096 0.000 0.901 97 V CB 1.944 33.802 31.823 0.059 0.000 1.003 97 V HN 0.954 nan 8.190 nan 0.000 0.425 98 F N 4.272 124.229 119.950 0.012 0.000 2.436 98 F HA 0.753 5.281 4.527 0.002 0.000 0.340 98 F C -0.280 175.530 175.800 0.017 0.000 1.113 98 F CA -0.424 57.585 58.000 0.016 0.000 1.022 98 F CB 1.673 40.668 39.000 -0.009 0.000 1.128 98 F HN 0.261 nan 8.300 nan 0.000 0.466 99 V N 7.299 126.988 119.914 -0.375 0.000 2.448 99 V HA 0.402 4.524 4.120 0.002 0.000 0.295 99 V C -0.092 175.867 176.094 -0.224 0.000 1.025 99 V CA -0.811 61.388 62.300 -0.169 0.000 0.859 99 V CB 1.677 33.446 31.823 -0.089 0.000 0.988 99 V HN 0.543 nan 8.190 nan 0.000 0.431 100 I N 5.915 126.426 120.570 -0.099 0.000 2.321 100 I HA 0.485 4.657 4.170 0.002 0.000 0.291 100 I C -0.520 175.420 176.117 -0.294 0.000 0.998 100 I CA -0.153 61.105 61.300 -0.068 0.000 1.227 100 I CB 1.229 39.297 38.000 0.114 0.000 1.368 100 I HN 0.436 nan 8.210 nan 0.000 0.466 101 I N 6.423 126.818 120.570 -0.292 0.000 2.474 101 I HA 0.350 4.521 4.170 0.002 0.000 0.294 101 I C -0.119 175.909 176.117 -0.148 0.000 1.005 101 I CA -0.894 60.137 61.300 -0.448 0.000 1.113 101 I CB 1.629 39.358 38.000 -0.452 0.000 1.289 101 I HN 0.441 nan 8.210 nan 0.000 0.436 102 K N 3.285 123.661 120.400 -0.040 0.000 2.218 102 K HA 0.146 4.468 4.320 0.002 0.000 0.276 102 K C 0.081 176.744 176.600 0.104 0.000 1.022 102 K CA -0.572 55.787 56.287 0.120 0.000 0.946 102 K CB 0.540 33.246 32.500 0.345 0.000 1.000 102 K HN 0.356 nan 8.250 nan 0.000 0.468 103 N N 3.263 121.921 118.700 -0.071 0.000 2.744 103 N HA 0.059 4.800 4.740 0.002 0.000 0.290 103 N C -1.666 173.587 175.510 -0.428 0.000 1.206 103 N CA 0.260 53.213 53.050 -0.161 0.000 1.119 103 N CB -0.506 37.902 38.487 -0.133 0.000 1.449 103 N HN 0.308 nan 8.380 nan 0.000 0.514 104 F N -0.423 119.559 119.950 0.053 0.000 2.565 104 F HA 0.259 4.788 4.527 0.002 0.000 0.313 104 F C 1.541 177.378 175.800 0.063 0.000 1.091 104 F CA -0.971 57.064 58.000 0.058 0.000 0.915 104 F CB 1.663 40.702 39.000 0.065 0.000 1.208 104 F HN 0.246 nan 8.300 nan 0.000 0.453 105 E N 2.060 122.392 120.200 0.221 0.000 2.085 105 E HA -0.202 4.150 4.350 0.002 0.000 0.194 105 E C 1.926 178.617 176.600 0.152 0.000 0.994 105 E CA 1.678 58.163 56.400 0.142 0.000 0.801 105 E CB 0.094 29.862 29.700 0.113 0.000 0.743 105 E HN 0.799 nan 8.360 nan 0.000 0.453 106 A N 1.078 124.007 122.820 0.182 0.000 1.902 106 A HA -0.208 4.114 4.320 0.002 0.000 0.217 106 A C 1.716 179.405 177.584 0.175 0.000 1.181 106 A CA 1.925 54.050 52.037 0.148 0.000 0.623 106 A CB -0.532 18.547 19.000 0.130 0.000 0.818 106 A HN 0.310 nan 8.150 nan 0.000 0.443 107 D N 0.008 120.559 120.400 0.251 0.000 2.097 107 D HA -0.082 4.560 4.640 0.002 0.000 0.197 107 D C 1.873 178.376 176.300 0.338 0.000 0.984 107 D CA 0.971 55.179 54.000 0.346 0.000 0.826 107 D CB -0.296 40.728 40.800 0.374 0.000 0.973 107 D HN 0.411 nan 8.370 nan 0.000 0.460 108 L N 0.523 121.869 121.223 0.204 0.000 2.042 108 L HA -0.197 4.145 4.340 0.002 0.000 0.210 108 L C 2.367 179.294 176.870 0.096 0.000 1.076 108 L CA 1.211 56.120 54.840 0.115 0.000 0.749 108 L CB -0.395 41.697 42.059 0.054 0.000 0.893 108 L HN 0.023 nan 8.230 nan 0.000 0.432 109 K N -0.102 120.353 120.400 0.091 0.000 2.032 109 K HA -0.210 4.112 4.320 0.002 0.000 0.209 109 K C 2.052 178.673 176.600 0.035 0.000 1.048 109 K CA 1.455 57.773 56.287 0.052 0.000 0.927 109 K CB 0.091 32.620 32.500 0.048 0.000 0.712 109 K HN 0.177 nan 8.250 nan 0.000 0.441 110 E N -0.069 120.158 120.200 0.044 0.000 2.076 110 E HA -0.111 4.240 4.350 0.002 0.000 0.190 110 E C 1.979 178.511 176.600 -0.113 0.000 0.979 110 E CA 1.006 57.374 56.400 -0.053 0.000 0.807 110 E CB -0.266 29.371 29.700 -0.105 0.000 0.761 110 E HN 0.309 nan 8.360 nan 0.000 0.454 111 F N 1.819 121.744 119.950 -0.041 0.000 2.146 111 F HA -0.085 4.443 4.527 0.002 0.000 0.298 111 F C 2.100 177.821 175.800 -0.131 0.000 1.096 111 F CA 1.095 59.047 58.000 -0.081 0.000 1.275 111 F CB -0.454 38.490 39.000 -0.094 0.000 1.008 111 F HN 0.071 nan 8.300 nan 0.000 0.480 112 N N -0.224 118.493 118.700 0.028 0.000 2.104 112 N HA -0.255 4.487 4.740 0.002 0.000 0.190 112 N C 1.894 177.375 175.510 -0.047 0.000 1.024 112 N CA 1.290 54.297 53.050 -0.071 0.000 0.853 112 N CB -0.260 38.185 38.487 -0.071 0.000 1.008 112 N HN 0.386 nan 8.380 nan 0.000 0.424 113 E N 0.958 121.138 120.200 -0.034 0.000 2.072 113 E HA -0.158 4.194 4.350 0.002 0.000 0.191 113 E C 1.962 178.537 176.600 -0.042 0.000 0.985 113 E CA 1.035 57.414 56.400 -0.035 0.000 0.801 113 E CB -0.022 29.656 29.700 -0.036 0.000 0.750 113 E HN 0.366 nan 8.360 nan 0.000 0.452 114 A N 1.013 123.797 122.820 -0.060 0.000 1.898 114 A HA -0.108 4.214 4.320 0.002 0.000 0.216 114 A C 2.160 179.726 177.584 -0.029 0.000 1.181 114 A CA 1.106 53.107 52.037 -0.060 0.000 0.620 114 A CB -0.544 18.391 19.000 -0.108 0.000 0.819 114 A HN 0.330 nan 8.150 nan 0.000 0.442 115 I N -0.399 120.159 120.570 -0.020 0.000 2.179 115 I HA -0.298 3.874 4.170 0.002 0.000 0.242 115 I C 2.471 178.584 176.117 -0.007 0.000 1.088 115 I CA 1.704 62.998 61.300 -0.011 0.000 1.357 115 I CB -0.307 37.665 38.000 -0.047 0.000 1.051 115 I HN 0.292 nan 8.210 nan 0.000 0.409 116 K N 0.488 120.878 120.400 -0.017 0.000 2.032 116 K HA -0.257 4.064 4.320 0.002 0.000 0.209 116 K C 2.089 178.687 176.600 -0.003 0.000 1.048 116 K CA 1.801 58.084 56.287 -0.006 0.000 0.927 116 K CB -0.211 32.283 32.500 -0.010 0.000 0.712 116 K HN 0.288 nan 8.250 nan 0.000 0.441 117 E N 0.699 120.893 120.200 -0.011 0.000 2.051 117 E HA -0.192 4.160 4.350 0.002 0.000 0.192 117 E C 1.951 178.548 176.600 -0.005 0.000 0.991 117 E CA 1.130 57.524 56.400 -0.010 0.000 0.799 117 E CB -0.060 29.630 29.700 -0.018 0.000 0.748 117 E HN 0.322 nan 8.360 nan 0.000 0.449 118 A N 1.245 124.063 122.820 -0.005 0.000 1.892 118 A HA -0.253 4.068 4.320 0.002 0.000 0.218 118 A C 2.173 179.762 177.584 0.008 0.000 1.188 118 A CA 1.895 53.932 52.037 0.001 0.000 0.631 118 A CB -0.612 18.391 19.000 0.005 0.000 0.822 118 A HN 0.220 nan 8.150 nan 0.000 0.447 119 R N -0.699 119.809 120.500 0.013 0.000 2.091 119 R HA -0.121 4.221 4.340 0.002 0.000 0.238 119 R C 2.454 178.762 176.300 0.013 0.000 1.136 119 R CA 1.935 58.046 56.100 0.018 0.000 0.959 119 R CB -0.929 29.385 30.300 0.025 0.000 0.856 119 R HN 0.777 nan 8.270 nan 0.000 0.437 120 T N -1.210 113.349 114.554 0.008 0.000 2.929 120 T HA -0.107 4.244 4.350 0.002 0.000 0.271 120 T C 1.426 176.129 174.700 0.005 0.000 1.085 120 T CA 1.141 63.244 62.100 0.006 0.000 1.125 120 T CB -0.074 68.796 68.868 0.003 0.000 0.874 120 T HN 0.341 nan 8.240 nan 0.000 0.494 121 E N 0.694 120.896 120.200 0.004 0.000 2.489 121 E HA 0.315 4.667 4.350 0.002 0.000 0.193 121 E C 1.491 178.095 176.600 0.006 0.000 1.057 121 E CA 0.178 56.580 56.400 0.003 0.000 0.866 121 E CB -0.085 29.615 29.700 0.000 0.000 0.916 121 E HN 0.721 nan 8.360 nan 0.000 0.500 122 G N 1.394 110.199 108.800 0.009 0.000 2.179 122 G HA2 -0.238 3.723 3.960 0.002 0.000 0.220 122 G HA3 -0.238 3.723 3.960 0.002 0.000 0.220 122 G C 0.193 175.102 174.900 0.015 0.000 0.990 122 G CA -0.373 44.734 45.100 0.011 0.000 0.646 122 G HN 0.176 nan 8.290 nan 0.000 0.517 123 I N 1.578 122.158 120.570 0.016 0.000 2.371 123 I HA 0.253 4.424 4.170 0.002 0.000 0.290 123 I C -0.029 176.105 176.117 0.028 0.000 1.028 123 I CA -0.573 60.740 61.300 0.022 0.000 1.345 123 I CB 1.198 39.210 38.000 0.020 0.000 1.407 123 I HN 0.018 nan 8.210 nan 0.000 0.501 124 D N 7.282 127.702 120.400 0.034 0.000 2.402 124 D HA 0.187 4.829 4.640 0.002 0.000 0.235 124 D C -0.701 175.629 176.300 0.049 0.000 1.226 124 D CA -0.040 53.984 54.000 0.041 0.000 0.918 124 D CB 0.544 41.370 40.800 0.043 0.000 1.043 124 D HN 0.078 nan 8.370 nan 0.000 0.506 125 V N 5.647 125.589 119.914 0.046 0.000 2.398 125 V HA 0.518 4.640 4.120 0.002 0.000 0.286 125 V C 0.546 176.665 176.094 0.041 0.000 1.026 125 V CA -0.793 61.533 62.300 0.043 0.000 0.868 125 V CB 1.449 33.297 31.823 0.041 0.000 0.982 125 V HN 0.370 nan 8.190 nan 0.000 0.443 126 R N 3.551 124.037 120.500 -0.022 0.000 2.892 126 R HA 0.734 5.075 4.340 0.002 0.000 0.265 126 R C -1.275 174.728 176.300 -0.496 0.000 1.025 126 R CA -0.698 55.320 56.100 -0.137 0.000 0.982 126 R CB 2.380 32.674 30.300 -0.009 0.000 1.185 126 R HN 0.812 nan 8.270 nan 0.000 0.484 127 Y N -1.764 118.130 120.300 -0.676 0.000 2.638 127 Y HA 0.759 5.310 4.550 0.003 0.000 0.335 127 Y C -1.451 174.153 175.900 -0.494 0.000 1.155 127 Y CA -1.402 56.207 58.100 -0.819 0.000 1.046 127 Y CB 1.297 39.522 38.460 -0.392 0.000 1.303 127 Y HN 0.501 nan 8.280 nan 0.000 0.460 128 I N 1.511 121.982 120.570 -0.166 0.000 2.686 128 I HA 0.708 4.879 4.170 0.002 0.000 0.295 128 I C -1.643 174.554 176.117 0.134 0.000 1.114 128 I CA -0.999 60.330 61.300 0.049 0.000 1.038 128 I CB 2.362 40.479 38.000 0.196 0.000 1.238 128 I HN 0.623 nan 8.210 nan 0.000 0.420 129 V N 5.782 125.790 119.914 0.156 0.000 2.370 129 V HA 0.435 4.556 4.120 0.002 0.000 0.283 129 V C 0.223 176.407 176.094 0.149 0.000 1.023 129 V CA -0.571 61.801 62.300 0.119 0.000 0.857 129 V CB 1.261 33.153 31.823 0.115 0.000 0.985 129 V HN 0.775 nan 8.190 nan 0.000 0.443 130 S N 4.319 120.054 115.700 0.058 0.000 2.528 130 S HA 0.271 4.743 4.470 0.002 0.000 0.277 130 S C 0.346 174.961 174.600 0.025 0.000 1.297 130 S CA -0.399 57.793 58.200 -0.013 0.000 1.052 130 S CB -0.122 63.051 63.200 -0.045 0.000 0.917 130 S HN 0.991 nan 8.310 nan 0.000 0.492 131 H N 3.242 122.263 119.070 -0.082 0.000 3.074 131 H HA 0.221 4.779 4.556 0.002 0.000 0.227 131 H C -0.296 174.997 175.328 -0.058 0.000 1.365 131 H CA -0.472 55.530 56.048 -0.076 0.000 1.078 131 H CB -0.680 29.033 29.762 -0.083 0.000 2.347 131 H HN 0.675 nan 8.280 nan 0.000 0.567 132 D N -0.475 119.809 120.400 -0.193 0.000 2.277 132 D HA -0.119 4.523 4.640 0.002 0.000 0.208 132 D C 0.339 176.634 176.300 -0.009 0.000 0.962 132 D CA -0.011 53.879 54.000 -0.184 0.000 0.865 132 D CB 0.006 40.719 40.800 -0.145 0.000 0.939 132 D HN 0.297 nan 8.370 nan 0.000 0.510 133 D N 1.162 121.592 120.400 0.050 0.000 2.472 133 D HA -0.055 4.586 4.640 0.002 0.000 0.248 133 D C 1.399 177.791 176.300 0.152 0.000 1.174 133 D CA -0.169 53.892 54.000 0.101 0.000 0.883 133 D CB 0.473 41.320 40.800 0.078 0.000 1.149 133 D HN 0.346 nan 8.370 nan 0.000 0.488 134 I N 0.581 121.247 120.570 0.160 0.000 3.812 134 I HA 0.063 4.234 4.170 0.002 0.000 0.320 134 I C 1.435 177.583 176.117 0.051 0.000 1.276 134 I CA -0.395 60.998 61.300 0.155 0.000 1.164 134 I CB 0.137 38.246 38.000 0.181 0.000 1.009 134 I HN 0.058 nan 8.210 nan 0.000 0.431 135 S N 2.069 117.817 115.700 0.080 0.000 2.380 135 S HA -0.197 4.274 4.470 0.002 0.000 0.229 135 S C 2.142 176.705 174.600 -0.062 0.000 1.043 135 S CA 2.069 60.355 58.200 0.142 0.000 1.038 135 S CB -0.574 62.827 63.200 0.335 0.000 0.872 135 S HN 0.670 nan 8.310 nan 0.000 0.456 136 V N 0.669 120.429 119.914 -0.256 0.000 2.515 136 V HA -0.096 4.026 4.120 0.002 0.000 0.250 136 V C 1.449 177.434 176.094 -0.180 0.000 1.058 136 V CA 1.951 64.034 62.300 -0.362 0.000 1.064 136 V CB -1.139 30.405 31.823 -0.464 0.000 0.675 136 V HN 0.342 nan 8.190 nan 0.000 0.461 137 N N 1.588 120.213 118.700 -0.126 0.000 2.250 137 N HA 0.126 4.867 4.740 0.002 0.000 0.181 137 N C 1.935 177.365 175.510 -0.133 0.000 1.017 137 N CA 1.293 54.306 53.050 -0.062 0.000 0.866 137 N CB -0.428 38.078 38.487 0.033 0.000 0.985 137 N HN 0.572 nan 8.380 nan 0.000 0.429 138 A N -0.087 122.595 122.820 -0.229 0.000 1.969 138 A HA -0.072 4.250 4.320 0.002 0.000 0.218 138 A C 0.847 178.069 177.584 -0.604 0.000 1.169 138 A CA 1.192 52.927 52.037 -0.503 0.000 0.635 138 A CB -0.354 18.193 19.000 -0.755 0.000 0.810 138 A HN 0.373 nan 8.150 nan 0.000 0.445 139 Y N -1.531 118.779 120.300 0.017 0.000 2.500 139 Y HA 0.248 4.800 4.550 0.003 0.000 0.246 139 Y C 0.258 176.169 175.900 0.019 0.000 1.146 139 Y CA -0.724 57.431 58.100 0.093 0.000 1.230 139 Y CB 0.329 38.935 38.460 0.243 0.000 1.214 139 Y HN 0.340 nan 8.280 nan 0.000 0.526 140 N N 0.070 118.764 118.700 -0.010 0.000 2.814 140 N HA -0.184 4.558 4.740 0.002 0.000 0.247 140 N C -1.238 173.967 175.510 -0.508 0.000 1.089 140 N CA 0.588 53.502 53.050 -0.227 0.000 0.682 140 N CB -1.920 36.428 38.487 -0.233 0.000 0.970 140 N HN 0.194 nan 8.380 nan 0.000 0.554 141 F N -0.098 119.595 119.950 -0.429 0.000 2.483 141 F HA 0.374 4.902 4.527 0.002 0.000 0.329 141 F C 1.381 176.885 175.800 -0.493 0.000 1.064 141 F CA -0.591 57.110 58.000 -0.499 0.000 0.986 141 F CB 0.898 39.566 39.000 -0.553 0.000 1.218 141 F HN 0.047 nan 8.300 nan 0.000 0.484 142 H N 2.454 121.570 119.070 0.075 0.000 2.508 142 H HA 0.346 4.903 4.556 0.003 0.000 0.224 142 H C -0.422 174.941 175.328 0.058 0.000 1.723 142 H CA -0.309 55.762 56.048 0.038 0.000 1.251 142 H CB -0.201 29.574 29.762 0.023 0.000 1.627 142 H HN 0.319 nan 8.280 nan 0.000 0.543 143 K N 1.138 121.592 120.400 0.091 0.000 2.378 143 K HA 0.346 4.668 4.320 0.002 0.000 0.244 143 K C 0.673 177.279 176.600 0.011 0.000 1.039 143 K CA -0.999 55.333 56.287 0.074 0.000 0.863 143 K CB 2.501 35.063 32.500 0.103 0.000 1.326 143 K HN 0.442 nan 8.250 nan 0.000 0.460 144 R N 1.004 121.523 120.500 0.032 0.000 2.694 144 R HA 0.138 4.479 4.340 0.002 0.000 0.268 144 R C -0.584 175.694 176.300 -0.037 0.000 1.061 144 R CA 0.066 56.187 56.100 0.035 0.000 1.133 144 R CB 0.262 30.570 30.300 0.013 0.000 1.020 144 R HN 0.473 nan 8.270 nan 0.000 0.475 145 H N 3.276 122.325 119.070 -0.034 0.000 2.846 145 H HA 0.148 4.706 4.556 0.003 0.000 0.278 145 H C 0.040 175.309 175.328 -0.098 0.000 1.117 145 H CA -0.412 55.624 56.048 -0.020 0.000 1.406 145 H CB 0.625 30.414 29.762 0.046 0.000 1.445 145 H HN 0.303 nan 8.280 nan 0.000 0.469 146 R N 1.482 121.921 120.500 -0.102 0.000 2.679 146 R HA 0.088 4.430 4.340 0.002 0.000 0.268 146 R C 0.771 176.944 176.300 -0.211 0.000 1.044 146 R CA -0.227 55.644 56.100 -0.382 0.000 1.105 146 R CB 0.554 30.670 30.300 -0.307 0.000 0.989 146 R HN 0.605 nan 8.270 nan 0.000 0.447 147 G N 1.649 110.272 108.800 -0.295 0.000 2.338 147 G HA2 0.408 4.369 3.960 0.002 0.000 0.295 147 G HA3 0.408 4.369 3.960 0.002 0.000 0.295 147 G C 0.170 175.125 174.900 0.092 0.000 1.132 147 G CA -0.474 44.597 45.100 -0.048 0.000 0.922 147 G HN 0.450 nan 8.290 nan 0.000 0.427 148 V N 0.511 120.456 119.914 0.053 0.000 5.269 148 V HA 0.822 4.943 4.120 0.002 0.000 0.294 148 V C 1.959 178.069 176.094 0.026 0.000 1.520 148 V CA 0.248 62.590 62.300 0.070 0.000 0.796 148 V CB 0.498 32.369 31.823 0.079 0.000 1.354 148 V HN 0.756 nan 8.190 nan 0.000 0.438 149 A N 0.230 123.066 122.820 0.026 0.000 2.024 149 A HA 0.053 4.374 4.320 0.002 0.000 0.220 149 A C 2.027 179.602 177.584 -0.014 0.000 1.164 149 A CA 2.241 54.286 52.037 0.013 0.000 0.643 149 A CB -1.551 17.469 19.000 0.035 0.000 0.806 149 A HN 1.550 nan 8.150 nan 0.000 0.451 150 G N -1.378 107.415 108.800 -0.011 0.000 2.559 150 G HA2 -0.048 3.913 3.960 0.002 0.000 0.216 150 G HA3 -0.048 3.913 3.960 0.002 0.000 0.216 150 G C 1.353 176.187 174.900 -0.110 0.000 1.126 150 G CA 1.351 46.432 45.100 -0.032 0.000 0.778 150 G HN 0.426 nan 8.290 nan 0.000 0.543 151 T N 1.752 116.226 114.554 -0.134 0.000 2.760 151 T HA -0.251 4.101 4.350 0.002 0.000 0.269 151 T C 2.327 176.739 174.700 -0.481 0.000 1.047 151 T CA 1.432 63.389 62.100 -0.238 0.000 1.139 151 T CB -0.276 68.504 68.868 -0.146 0.000 0.855 151 T HN 0.659 nan 8.240 nan 0.000 0.471 152 I N -0.866 119.449 120.570 -0.425 0.000 2.830 152 I HA 0.014 4.186 4.170 0.002 0.000 0.263 152 I C 1.956 177.918 176.117 -0.259 0.000 1.230 152 I CA 1.072 62.039 61.300 -0.555 0.000 1.480 152 I CB -0.626 37.114 38.000 -0.433 0.000 1.095 152 I HN 0.168 nan 8.210 nan 0.000 0.455 153 L N 0.734 121.869 121.223 -0.146 0.000 2.083 153 L HA -0.153 4.189 4.340 0.002 0.000 0.209 153 L C 2.641 179.361 176.870 -0.249 0.000 1.083 153 L CA 1.300 56.063 54.840 -0.129 0.000 0.752 153 L CB -0.573 41.432 42.059 -0.089 0.000 0.899 153 L HN 0.348 nan 8.230 nan 0.000 0.433 154 L N -1.240 119.827 121.223 -0.260 0.000 2.017 154 L HA -0.228 4.114 4.340 0.002 0.000 0.208 154 L C 2.783 179.572 176.870 -0.134 0.000 1.073 154 L CA 1.009 55.717 54.840 -0.220 0.000 0.745 154 L CB -0.918 41.054 42.059 -0.146 0.000 0.894 154 L HN 0.276 nan 8.230 nan 0.000 0.432 155 H N 0.025 118.982 119.070 -0.188 0.000 2.321 155 H HA -0.234 4.324 4.556 0.002 0.000 0.295 155 H C 2.215 177.375 175.328 -0.281 0.000 1.102 155 H CA 1.851 57.785 56.048 -0.191 0.000 1.266 155 H CB -0.299 29.354 29.762 -0.181 0.000 1.363 155 H HN 0.166 nan 8.280 nan 0.000 0.492 156 K N 0.525 120.754 120.400 -0.284 0.000 2.044 156 K HA 0.049 4.370 4.320 0.002 0.000 0.204 156 K C 2.291 178.659 176.600 -0.386 0.000 1.049 156 K CA 0.749 56.718 56.287 -0.529 0.000 0.945 156 K CB -0.284 31.553 32.500 -1.105 0.000 0.724 156 K HN 0.181 nan 8.250 nan 0.000 0.440 157 I N 0.524 120.886 120.570 -0.348 0.000 2.233 157 I HA -0.218 3.953 4.170 0.002 0.000 0.243 157 I C 1.978 177.869 176.117 -0.378 0.000 1.093 157 I CA 0.945 62.049 61.300 -0.328 0.000 1.380 157 I CB -0.119 37.634 38.000 -0.412 0.000 1.067 157 I HN 0.116 nan 8.210 nan 0.000 0.413 158 L N 0.139 121.160 121.223 -0.336 0.000 2.056 158 L HA -0.095 4.246 4.340 0.002 0.000 0.207 158 L C 2.690 179.423 176.870 -0.228 0.000 1.078 158 L CA 1.462 56.114 54.840 -0.312 0.000 0.749 158 L CB -1.277 40.579 42.059 -0.338 0.000 0.901 158 L HN 0.317 nan 8.230 nan 0.000 0.433 159 G N -0.063 108.618 108.800 -0.199 0.000 2.440 159 G HA2 -0.269 3.692 3.960 0.002 0.000 0.218 159 G HA3 -0.269 3.692 3.960 0.002 0.000 0.218 159 G C 1.781 176.586 174.900 -0.159 0.000 1.154 159 G CA 0.923 45.926 45.100 -0.161 0.000 0.767 159 G HN 0.464 nan 8.290 nan 0.000 0.552 160 A N 0.317 123.026 122.820 -0.185 0.000 1.873 160 A HA 0.091 4.413 4.320 0.002 0.000 0.215 160 A C 2.197 179.673 177.584 -0.179 0.000 1.186 160 A CA 1.616 53.573 52.037 -0.133 0.000 0.616 160 A CB -0.585 18.389 19.000 -0.043 0.000 0.823 160 A HN 0.397 nan 8.150 nan 0.000 0.442 161 F N 1.123 120.745 119.950 -0.546 0.000 2.134 161 F HA -0.059 4.470 4.527 0.002 0.000 0.299 161 F C 2.493 178.122 175.800 -0.286 0.000 1.097 161 F CA 1.012 58.662 58.000 -0.583 0.000 1.264 161 F CB -0.540 37.989 39.000 -0.785 0.000 1.001 161 F HN 0.246 nan 8.300 nan 0.000 0.479 162 A N 0.146 122.784 122.820 -0.305 0.000 1.883 162 A HA -0.262 4.059 4.320 0.002 0.000 0.217 162 A C 2.179 179.634 177.584 -0.215 0.000 1.186 162 A CA 2.044 53.914 52.037 -0.278 0.000 0.624 162 A CB -0.853 18.056 19.000 -0.152 0.000 0.822 162 A HN 0.387 nan 8.150 nan 0.000 0.444 163 K N 0.424 120.735 120.400 -0.149 0.000 2.147 163 K HA -0.115 4.207 4.320 0.002 0.000 0.205 163 K C 1.483 178.023 176.600 -0.100 0.000 1.049 163 K CA 1.789 58.028 56.287 -0.080 0.000 0.936 163 K CB -0.242 32.230 32.500 -0.048 0.000 0.722 163 K HN 0.620 nan 8.250 nan 0.000 0.446 164 E N -1.409 118.699 120.200 -0.154 0.000 2.502 164 E HA 0.104 4.455 4.350 0.002 0.000 0.194 164 E C 0.401 176.875 176.600 -0.210 0.000 1.062 164 E CA 0.431 56.751 56.400 -0.134 0.000 0.867 164 E CB 0.364 30.029 29.700 -0.058 0.000 0.888 164 E HN 0.547 nan 8.360 nan 0.000 0.510 165 G N 0.936 109.564 108.800 -0.286 0.000 2.175 165 G HA2 -0.184 3.778 3.960 0.002 0.000 0.182 165 G HA3 -0.184 3.778 3.960 0.002 0.000 0.182 165 G C 0.470 175.145 174.900 -0.374 0.000 1.003 165 G CA -0.505 44.442 45.100 -0.255 0.000 0.666 165 G HN 0.419 nan 8.290 nan 0.000 0.506 166 G N 0.889 109.255 108.800 -0.723 0.000 2.432 166 G HA2 0.556 4.517 3.960 0.002 0.000 0.239 166 G HA3 0.556 4.517 3.960 0.002 0.000 0.239 166 G C 0.779 175.492 174.900 -0.312 0.000 1.291 166 G CA 1.026 45.600 45.100 -0.877 0.000 0.863 166 G HN 1.571 nan 8.290 nan 0.000 0.560 167 S N 1.837 117.467 115.700 -0.118 0.000 2.624 167 S HA 0.124 4.596 4.470 0.002 0.000 0.263 167 S C 1.570 176.181 174.600 0.019 0.000 1.287 167 S CA -0.375 57.807 58.200 -0.030 0.000 0.990 167 S CB 1.193 64.397 63.200 0.007 0.000 0.950 167 S HN 0.617 nan 8.310 nan 0.000 0.561 168 I N 0.736 121.329 120.570 0.038 0.000 2.264 168 I HA -0.150 4.022 4.170 0.002 0.000 0.248 168 I C 1.513 177.684 176.117 0.091 0.000 1.111 168 I CA 1.795 63.144 61.300 0.082 0.000 1.382 168 I CB -0.647 37.415 38.000 0.104 0.000 1.060 168 I HN 0.693 nan 8.210 nan 0.000 0.418 169 D N 0.617 121.060 120.400 0.071 0.000 2.097 169 D HA -0.189 4.452 4.640 0.002 0.000 0.195 169 D C 2.155 178.494 176.300 0.066 0.000 0.989 169 D CA 1.588 55.627 54.000 0.064 0.000 0.827 169 D CB -0.244 40.585 40.800 0.049 0.000 0.966 169 D HN 0.514 nan 8.370 nan 0.000 0.456 170 E N -0.013 120.248 120.200 0.102 0.000 2.110 170 E HA -0.105 4.247 4.350 0.002 0.000 0.193 170 E C 2.278 178.952 176.600 0.123 0.000 0.988 170 E CA 0.432 56.930 56.400 0.163 0.000 0.804 170 E CB -0.002 29.906 29.700 0.346 0.000 0.745 170 E HN 0.314 nan 8.360 nan 0.000 0.458 171 I N 1.046 121.690 120.570 0.124 0.000 2.252 171 I HA -0.248 3.924 4.170 0.002 0.000 0.245 171 I C 2.629 178.547 176.117 -0.331 0.000 1.102 171 I CA 1.107 62.341 61.300 -0.109 0.000 1.385 171 I CB -0.130 37.722 38.000 -0.247 0.000 1.064 171 I HN 0.114 nan 8.210 nan 0.000 0.414 172 E N 0.498 120.626 120.200 -0.120 0.000 2.085 172 E HA -0.276 4.075 4.350 0.002 0.000 0.194 172 E C 2.209 178.796 176.600 -0.022 0.000 0.994 172 E CA 1.194 57.630 56.400 0.060 0.000 0.801 172 E CB 0.139 29.948 29.700 0.181 0.000 0.743 172 E HN 0.370 nan 8.360 nan 0.000 0.453 173 Q N 0.250 120.025 119.800 -0.042 0.000 2.079 173 Q HA -0.144 4.198 4.340 0.002 0.000 0.200 173 Q C 2.260 178.204 176.000 -0.093 0.000 0.974 173 Q CA 0.766 56.541 55.803 -0.048 0.000 0.840 173 Q CB -0.460 28.260 28.738 -0.030 0.000 0.898 173 Q HN 0.314 nan 8.270 nan 0.000 0.430 174 L N 0.642 121.748 121.223 -0.194 0.000 2.046 174 L HA -0.056 4.286 4.340 0.002 0.000 0.208 174 L C 2.053 178.780 176.870 -0.237 0.000 1.077 174 L CA 2.116 56.798 54.840 -0.262 0.000 0.747 174 L CB -0.979 40.760 42.059 -0.533 0.000 0.896 174 L HN 0.123 nan 8.230 nan 0.000 0.432 175 A N -0.617 122.055 122.820 -0.247 0.000 1.933 175 A HA -0.166 4.155 4.320 0.002 0.000 0.218 175 A C 2.260 179.796 177.584 -0.081 0.000 1.175 175 A CA 1.973 53.906 52.037 -0.175 0.000 0.628 175 A CB -0.867 18.100 19.000 -0.056 0.000 0.814 175 A HN 0.514 nan 8.150 nan 0.000 0.444 176 L N -0.946 120.252 121.223 -0.043 0.000 2.217 176 L HA -0.084 4.257 4.340 0.002 0.000 0.211 176 L C 2.825 179.698 176.870 0.005 0.000 1.107 176 L CA 1.259 56.092 54.840 -0.011 0.000 0.783 176 L CB -0.225 41.829 42.059 -0.009 0.000 0.919 176 L HN 0.499 nan 8.230 nan 0.000 0.442 177 S N -0.067 115.641 115.700 0.013 0.000 2.388 177 S HA -0.097 4.374 4.470 0.002 0.000 0.223 177 S C 1.835 176.523 174.600 0.147 0.000 1.034 177 S CA 0.634 58.898 58.200 0.107 0.000 0.963 177 S CB -0.019 63.291 63.200 0.183 0.000 0.827 177 S HN 0.274 nan 8.310 nan 0.000 0.481 178 L N 1.493 122.679 121.223 -0.062 0.000 2.044 178 L HA 0.132 4.473 4.340 0.002 0.000 0.205 178 L C 2.493 179.257 176.870 -0.176 0.000 1.075 178 L CA 2.345 56.988 54.840 -0.328 0.000 0.747 178 L CB -1.454 40.197 42.059 -0.679 0.000 0.903 178 L HN 0.363 nan 8.230 nan 0.000 0.435 179 S N -0.173 115.437 115.700 -0.150 0.000 2.359 179 S HA -0.123 4.349 4.470 0.002 0.000 0.223 179 S C -0.301 174.172 174.600 -0.211 0.000 1.039 179 S CA 1.978 60.076 58.200 -0.169 0.000 1.042 179 S CB -1.250 61.899 63.200 -0.085 0.000 0.915 179 S HN 0.379 nan 8.310 nan 0.000 0.439 180 P HA -0.040 nan 4.420 nan 0.000 0.223 180 P C 0.887 178.114 177.300 -0.122 0.000 1.144 180 P CA 0.916 63.963 63.100 -0.087 0.000 0.783 180 P CB -0.065 31.650 31.700 0.024 0.000 0.771 181 E N -0.989 119.202 120.200 -0.015 0.000 2.442 181 E HA 0.101 4.453 4.350 0.002 0.000 0.195 181 E C 0.790 177.479 176.600 0.149 0.000 1.030 181 E CA 0.136 56.640 56.400 0.173 0.000 0.869 181 E CB 0.066 29.957 29.700 0.319 0.000 0.857 181 E HN 0.371 nan 8.360 nan 0.000 0.505 182 I N 1.210 121.702 120.570 -0.129 0.000 2.342 182 I HA 0.148 4.319 4.170 0.002 0.000 0.291 182 I C -0.713 175.264 176.117 -0.235 0.000 1.010 182 I CA -0.469 60.789 61.300 -0.069 0.000 1.308 182 I CB 0.451 38.375 38.000 -0.128 0.000 1.400 182 I HN -0.178 nan 8.210 nan 0.000 0.488 183 Y N 3.470 123.812 120.300 0.070 0.000 2.373 183 Y HA 0.501 5.052 4.550 0.002 0.000 0.336 183 Y C -0.022 175.932 175.900 0.089 0.000 0.979 183 Y CA -0.687 57.460 58.100 0.079 0.000 1.080 183 Y CB 2.398 40.926 38.460 0.113 0.000 1.190 183 Y HN 0.388 nan 8.280 nan 0.000 0.446 184 T N 4.456 119.136 114.554 0.211 0.000 2.912 184 T HA 0.653 5.005 4.350 0.002 0.000 0.299 184 T C -1.838 172.965 174.700 0.173 0.000 1.052 184 T CA -0.587 61.613 62.100 0.167 0.000 0.996 184 T CB 1.700 70.632 68.868 0.107 0.000 1.070 184 T HN 0.394 nan 8.240 nan 0.000 0.465 185 L N 2.036 123.368 121.223 0.181 0.000 2.455 185 L HA 0.883 5.224 4.340 0.002 0.000 0.264 185 L C -0.309 176.684 176.870 0.204 0.000 0.968 185 L CA 0.035 54.997 54.840 0.203 0.000 0.827 185 L CB 1.866 44.057 42.059 0.220 0.000 1.317 185 L HN 0.822 nan 8.230 nan 0.000 0.407 186 G N 2.183 111.099 108.800 0.194 0.000 2.630 186 G HA2 0.702 4.663 3.960 0.002 0.000 0.296 186 G HA3 0.702 4.663 3.960 0.002 0.000 0.296 186 G C -1.994 172.972 174.900 0.110 0.000 1.285 186 G CA -0.568 44.611 45.100 0.132 0.000 0.958 186 G HN 0.777 nan 8.290 nan 0.000 0.479 187 V N -0.501 119.396 119.914 -0.028 0.000 2.841 187 V HA 0.823 4.944 4.120 0.002 0.000 0.310 187 V C -0.385 175.603 176.094 -0.177 0.000 1.090 187 V CA -0.444 61.727 62.300 -0.215 0.000 0.930 187 V CB 1.740 33.215 31.823 -0.579 0.000 1.014 187 V HN 1.485 nan 8.190 nan 0.000 0.425 188 A N 5.425 128.157 122.820 -0.146 0.000 2.301 188 A HA 0.710 5.032 4.320 0.002 0.000 0.312 188 A C -0.033 177.502 177.584 -0.081 0.000 1.182 188 A CA -0.384 51.627 52.037 -0.044 0.000 0.826 188 A CB 1.204 20.295 19.000 0.151 0.000 1.134 188 A HN 0.863 nan 8.150 nan 0.000 0.501 189 L N 1.288 122.457 121.223 -0.091 0.000 2.513 189 L HA 0.466 4.807 4.340 0.002 0.000 0.222 189 L C 1.024 177.833 176.870 -0.102 0.000 1.096 189 L CA 1.221 55.989 54.840 -0.120 0.000 0.857 189 L CB -0.802 41.164 42.059 -0.155 0.000 1.026 189 L HN 0.903 nan 8.230 nan 0.000 0.469 190 A N -0.674 122.097 122.820 -0.082 0.000 2.582 190 A HA 0.670 4.991 4.320 0.002 0.000 0.297 190 A C -2.788 174.655 177.584 -0.234 0.000 1.059 190 A CA -0.746 51.214 52.037 -0.128 0.000 0.705 190 A CB 1.033 19.995 19.000 -0.064 0.000 1.279 190 A HN -0.174 nan 8.150 nan 0.000 0.404 191 P HA 0.363 nan 4.420 nan 0.000 0.277 191 P C -0.097 176.857 177.300 -0.577 0.000 1.276 191 P CA -0.185 62.372 63.100 -0.904 0.000 0.788 191 P CB 0.532 31.409 31.700 -1.371 0.000 1.114 192 V N 1.102 120.719 119.914 -0.495 0.000 2.637 192 V HA 0.033 4.155 4.120 0.002 0.000 0.296 192 V C 0.386 176.042 176.094 -0.730 0.000 1.046 192 V CA 0.254 62.273 62.300 -0.467 0.000 1.066 192 V CB -0.931 30.611 31.823 -0.468 0.000 0.968 192 V HN 0.479 nan 8.190 nan 0.000 0.483 193 H N 4.435 123.186 119.070 -0.532 0.000 2.517 193 H HA 0.566 5.123 4.556 0.002 0.000 0.317 193 H C -0.462 174.548 175.328 -0.530 0.000 1.080 193 H CA -0.159 55.635 56.048 -0.424 0.000 1.301 193 H CB 0.651 30.268 29.762 -0.242 0.000 1.425 193 H HN 0.488 nan 8.280 nan 0.000 0.471 194 F N 2.529 122.492 119.950 0.022 0.000 2.518 194 F HA 0.427 4.954 4.527 0.001 0.000 0.338 194 F C -1.762 174.026 175.800 -0.020 0.000 1.065 194 F CA -2.518 55.478 58.000 -0.007 0.000 1.012 194 F CB 0.580 39.576 39.000 -0.006 0.000 1.297 194 F HN 0.429 nan 8.300 nan 0.000 0.489 195 P HA 0.039 nan 4.420 nan 0.000 0.269 195 P C -0.749 176.512 177.300 -0.065 0.000 1.217 195 P CA 0.517 63.549 63.100 -0.112 0.000 0.783 195 P CB 0.141 31.674 31.700 -0.278 0.000 0.898 196 H N 0.621 119.720 119.070 0.048 0.000 2.936 196 H HA -0.180 4.378 4.556 0.002 0.000 0.276 196 H C 0.087 175.440 175.328 0.042 0.000 1.216 196 H CA 1.006 57.075 56.048 0.035 0.000 1.132 196 H CB -2.385 27.393 29.762 0.027 0.000 1.303 196 H HN 0.635 nan 8.280 nan 0.000 0.370 197 Q N -2.342 117.524 119.800 0.110 0.000 2.489 197 Q HA -0.222 4.120 4.340 0.002 0.000 0.259 197 Q C 0.399 176.457 176.000 0.097 0.000 0.934 197 Q CA 1.836 57.694 55.803 0.091 0.000 1.131 197 Q CB -0.982 27.799 28.738 0.072 0.000 1.472 197 Q HN 0.747 nan 8.270 nan 0.000 0.560 198 K N 1.095 121.574 120.400 0.133 0.000 2.098 198 K HA 0.647 4.968 4.320 0.002 0.000 0.258 198 K C -0.143 176.520 176.600 0.105 0.000 0.973 198 K CA 0.264 56.629 56.287 0.131 0.000 0.898 198 K CB 1.189 33.796 32.500 0.179 0.000 1.057 198 K HN 0.196 nan 8.250 nan 0.000 0.447 199 T N -1.201 113.375 114.554 0.037 0.000 2.901 199 T HA 0.207 4.558 4.350 0.002 0.000 0.293 199 T C 0.805 175.515 174.700 0.016 0.000 1.084 199 T CA -0.422 61.593 62.100 -0.141 0.000 1.008 199 T CB 1.396 70.032 68.868 -0.387 0.000 1.170 199 T HN 0.590 nan 8.240 nan 0.000 0.509 200 S N -0.017 115.637 115.700 -0.077 0.000 2.453 200 S HA 0.251 4.722 4.470 0.002 0.000 0.231 200 S C 0.328 175.045 174.600 0.194 0.000 1.005 200 S CA -0.098 58.215 58.200 0.188 0.000 0.949 200 S CB -1.047 62.287 63.200 0.222 0.000 0.774 200 S HN 0.961 nan 8.310 nan 0.000 0.510 201 F N -1.763 118.178 119.950 -0.015 0.000 2.773 201 F HA 0.721 5.250 4.527 0.002 0.000 0.314 201 F C -1.113 174.655 175.800 -0.053 0.000 1.160 201 F CA -1.696 56.286 58.000 -0.029 0.000 0.920 201 F CB 1.407 40.380 39.000 -0.045 0.000 1.323 201 F HN -0.095 nan 8.300 nan 0.000 0.457 202 V N 2.878 122.902 119.914 0.182 0.000 2.439 202 V HA 0.812 4.934 4.120 0.002 0.000 0.282 202 V C -1.578 174.615 176.094 0.164 0.000 1.039 202 V CA -0.477 61.865 62.300 0.070 0.000 0.913 202 V CB 1.221 33.071 31.823 0.045 0.000 0.983 202 V HN 0.896 nan 8.190 nan 0.000 0.460 203 L N 6.985 128.243 121.223 0.058 0.000 2.476 203 L HA 0.859 5.200 4.340 0.002 0.000 0.269 203 L C 0.262 177.148 176.870 0.027 0.000 0.965 203 L CA 0.170 55.068 54.840 0.097 0.000 0.845 203 L CB 1.464 43.600 42.059 0.129 0.000 1.259 203 L HN 0.993 nan 8.230 nan 0.000 0.403 204 A N 3.181 126.025 122.820 0.039 0.000 2.492 204 A HA 0.157 4.478 4.320 0.002 0.000 0.236 204 A C 1.062 178.650 177.584 0.006 0.000 1.078 204 A CA 0.305 52.356 52.037 0.023 0.000 0.773 204 A CB 0.149 19.172 19.000 0.037 0.000 1.023 204 A HN 0.903 nan 8.150 nan 0.000 0.504 205 E N -0.102 120.095 120.200 -0.005 0.000 2.204 205 E HA -0.178 4.173 4.350 0.002 0.000 0.194 205 E C 0.344 176.922 176.600 -0.036 0.000 0.989 205 E CA 1.334 57.714 56.400 -0.034 0.000 0.824 205 E CB 0.024 29.704 29.700 -0.033 0.000 0.756 205 E HN 0.825 nan 8.360 nan 0.000 0.477 206 D N -0.024 120.390 120.400 0.025 0.000 2.336 206 D HA 0.034 4.676 4.640 0.002 0.000 0.228 206 D C -0.103 176.280 176.300 0.139 0.000 1.120 206 D CA 0.087 54.142 54.000 0.093 0.000 0.839 206 D CB -0.171 40.693 40.800 0.107 0.000 0.932 206 D HN 0.056 nan 8.370 nan 0.000 0.509 207 E N -0.263 119.989 120.200 0.087 0.000 2.244 207 E HA 0.520 4.871 4.350 0.002 0.000 0.266 207 E C -0.478 176.173 176.600 0.085 0.000 0.914 207 E CA -1.202 55.264 56.400 0.109 0.000 0.794 207 E CB 2.865 32.615 29.700 0.083 0.000 1.210 207 E HN 0.060 nan 8.360 nan 0.000 0.414 208 V N -1.400 118.575 119.914 0.102 0.000 3.126 208 V HA 0.727 4.848 4.120 0.002 0.000 0.314 208 V C -0.525 175.546 176.094 -0.039 0.000 1.138 208 V CA -0.817 61.482 62.300 -0.001 0.000 1.034 208 V CB 1.929 33.712 31.823 -0.067 0.000 1.075 208 V HN 0.531 nan 8.190 nan 0.000 0.442 209 S N 1.003 116.621 115.700 -0.137 0.000 2.718 209 S HA 0.672 5.144 4.470 0.002 0.000 0.294 209 S C -1.080 173.398 174.600 -0.204 0.000 1.157 209 S CA -0.402 57.716 58.200 -0.137 0.000 1.121 209 S CB -0.176 62.926 63.200 -0.163 0.000 1.015 209 S HN 0.530 nan 8.310 nan 0.000 0.479 210 F N 2.696 122.576 119.950 -0.118 0.000 2.399 210 F HA 0.552 5.080 4.527 0.002 0.000 0.342 210 F C 1.539 177.267 175.800 -0.121 0.000 1.106 210 F CA 0.752 58.708 58.000 -0.074 0.000 1.196 210 F CB 1.347 40.300 39.000 -0.079 0.000 1.163 210 F HN 0.827 nan 8.300 nan 0.000 0.547 211 G N 3.153 112.129 108.800 0.293 0.000 2.356 211 G HA2 -0.177 3.785 3.960 0.002 0.000 0.233 211 G HA3 -0.177 3.785 3.960 0.002 0.000 0.233 211 G C -0.718 174.246 174.900 0.105 0.000 1.105 211 G CA -0.275 45.027 45.100 0.336 0.000 0.861 211 G HN 0.624 nan 8.290 nan 0.000 0.493 212 I N -1.153 119.444 120.570 0.045 0.000 2.676 212 I HA 0.974 5.146 4.170 0.002 0.000 0.309 212 I C 1.079 177.202 176.117 0.009 0.000 0.990 212 I CA -0.532 60.737 61.300 -0.051 0.000 1.168 212 I CB 1.115 39.084 38.000 -0.052 0.000 1.343 212 I HN 0.232 nan 8.210 nan 0.000 0.482 213 G N 2.662 111.453 108.800 -0.015 0.000 3.271 213 G HA2 0.754 4.715 3.960 0.002 0.000 0.174 213 G HA3 0.754 4.715 3.960 0.002 0.000 0.174 213 G C -0.178 174.734 174.900 0.020 0.000 1.385 213 G CA -0.359 44.777 45.100 0.060 0.000 0.979 213 G HN 0.918 nan 8.290 nan 0.000 0.610 217 E N 1.873 122.095 120.200 0.036 0.000 2.390 217 E HA 0.281 4.633 4.350 0.002 0.000 0.261 217 E C -2.117 174.316 176.600 -0.279 0.000 1.076 217 E CA -1.350 55.032 56.400 -0.030 0.000 0.905 217 E CB 1.237 30.863 29.700 -0.123 0.000 0.984 217 E HN 0.160 nan 8.360 nan 0.000 0.427 218 P HA 0.033 nan 4.420 nan 0.000 0.269 218 P C 0.173 176.996 177.300 -0.796 0.000 1.215 218 P CA -0.099 62.227 63.100 -1.290 0.000 0.780 218 P CB 0.517 31.652 31.700 -0.942 0.000 0.898 219 G N 0.318 108.685 108.800 -0.722 0.000 2.588 219 G HA2 0.094 4.056 3.960 0.002 0.000 0.278 219 G HA3 0.094 4.056 3.960 0.002 0.000 0.278 219 G C -0.052 174.535 174.900 -0.522 0.000 1.307 219 G CA -0.224 44.570 45.100 -0.511 0.000 1.016 219 G HN 0.388 nan 8.290 nan 0.000 0.503 220 Y N -0.910 119.180 120.300 -0.350 0.000 2.475 220 Y HA 0.239 4.791 4.550 0.003 0.000 0.289 220 Y C 1.735 177.453 175.900 -0.303 0.000 1.121 220 Y CA 0.767 58.587 58.100 -0.467 0.000 1.257 220 Y CB 0.384 38.526 38.460 -0.530 0.000 1.026 220 Y HN 0.132 nan 8.280 nan 0.000 0.555 221 R N 0.555 120.903 120.500 -0.254 0.000 2.510 221 R HA 0.399 4.740 4.340 0.002 0.000 0.294 221 R C -1.791 174.459 176.300 -0.083 0.000 1.056 221 R CA -0.440 55.526 56.100 -0.224 0.000 0.918 221 R CB 1.566 31.525 30.300 -0.567 0.000 1.187 221 R HN -0.186 nan 8.270 nan 0.000 0.437 222 V N 4.461 124.363 119.914 -0.020 0.000 2.530 222 V HA 0.275 4.397 4.120 0.002 0.000 0.282 222 V C 0.255 176.411 176.094 0.103 0.000 1.048 222 V CA 0.074 62.397 62.300 0.039 0.000 0.997 222 V CB 1.387 33.224 31.823 0.023 0.000 0.987 222 V HN 0.701 nan 8.190 nan 0.000 0.477 223 E N 3.110 123.417 120.200 0.179 0.000 2.393 223 E HA 0.441 4.793 4.350 0.002 0.000 0.273 223 E C -1.157 175.558 176.600 0.192 0.000 0.918 223 E CA -1.215 55.304 56.400 0.199 0.000 0.773 223 E CB 2.024 31.910 29.700 0.311 0.000 1.275 223 E HN 0.364 nan 8.360 nan 0.000 0.451 224 K N 1.249 121.744 120.400 0.159 0.000 2.401 224 K HA 0.127 4.449 4.320 0.002 0.000 0.278 224 K C -0.231 176.497 176.600 0.214 0.000 1.018 224 K CA 0.026 56.411 56.287 0.164 0.000 0.981 224 K CB 0.087 32.656 32.500 0.114 0.000 0.933 224 K HN 0.408 nan 8.250 nan 0.000 0.477 225 F N 2.055 122.055 119.950 0.084 0.000 2.504 225 F HA 0.009 4.537 4.527 0.003 0.000 0.369 225 F C 0.821 176.672 175.800 0.084 0.000 1.082 225 F CA 0.115 58.166 58.000 0.084 0.000 1.216 225 F CB 0.647 39.678 39.000 0.051 0.000 1.108 225 F HN 0.537 nan 8.300 nan 0.000 0.554 226 E N 3.490 123.329 120.200 -0.601 0.000 2.810 226 E HA 0.391 4.743 4.350 0.002 0.000 0.214 226 E C -0.062 176.197 176.600 -0.568 0.000 0.980 226 E CA 0.398 56.551 56.400 -0.413 0.000 1.159 226 E CB 0.425 30.035 29.700 -0.151 0.000 1.047 226 E HN 0.973 nan 8.360 nan 0.000 0.484 227 G N -0.381 107.662 108.800 -1.262 0.000 2.570 227 G HA2 -0.200 3.762 3.960 0.002 0.000 0.686 227 G HA3 -0.200 3.762 3.960 0.002 0.000 0.686 227 G C 0.718 175.448 174.900 -0.284 0.000 1.257 227 G CA -0.211 44.470 45.100 -0.699 0.000 0.846 227 G HN 0.267 nan 8.290 nan 0.000 0.627 228 S N -0.522 115.223 115.700 0.075 0.000 2.402 228 S HA -0.069 4.403 4.470 0.002 0.000 0.229 228 S C 1.748 176.481 174.600 0.222 0.000 1.021 228 S CA 2.058 60.434 58.200 0.293 0.000 0.974 228 S CB -0.178 63.258 63.200 0.394 0.000 0.800 228 S HN 0.744 nan 8.310 nan 0.000 0.484 229 E N 1.600 121.851 120.200 0.085 0.000 2.077 229 E HA -0.054 4.298 4.350 0.002 0.000 0.193 229 E C 2.196 178.817 176.600 0.034 0.000 0.989 229 E CA 1.169 57.585 56.400 0.027 0.000 0.800 229 E CB -0.276 29.430 29.700 0.011 0.000 0.746 229 E HN 0.483 nan 8.360 nan 0.000 0.452 230 R N 0.656 121.172 120.500 0.027 0.000 2.096 230 R HA -0.024 4.317 4.340 0.002 0.000 0.235 230 R C 1.991 178.382 176.300 0.152 0.000 1.127 230 R CA 1.076 57.202 56.100 0.043 0.000 0.968 230 R CB -0.364 29.928 30.300 -0.013 0.000 0.861 230 R HN 0.206 nan 8.270 nan 0.000 0.440 231 I N 0.029 120.747 120.570 0.246 0.000 2.179 231 I HA -0.253 3.919 4.170 0.002 0.000 0.242 231 I C 2.299 178.708 176.117 0.487 0.000 1.088 231 I CA 1.340 62.925 61.300 0.474 0.000 1.357 231 I CB -0.500 37.783 38.000 0.473 0.000 1.051 231 I HN 0.303 nan 8.210 nan 0.000 0.409 232 A N 1.181 124.195 122.820 0.323 0.000 1.908 232 A HA -0.196 4.125 4.320 0.002 0.000 0.218 232 A C 2.290 179.918 177.584 0.073 0.000 1.181 232 A CA 1.535 53.603 52.037 0.052 0.000 0.627 232 A CB -0.874 17.851 19.000 -0.458 0.000 0.818 232 A HN 0.374 nan 8.150 nan 0.000 0.445 233 I N -0.536 120.066 120.570 0.053 0.000 2.194 233 I HA -0.312 3.860 4.170 0.002 0.000 0.246 233 I C 2.570 178.720 176.117 0.054 0.000 1.093 233 I CA 2.012 63.335 61.300 0.038 0.000 1.355 233 I CB -0.304 37.708 38.000 0.020 0.000 1.046 233 I HN 0.542 nan 8.210 nan 0.000 0.413 234 E N 1.463 121.709 120.200 0.077 0.000 2.051 234 E HA -0.200 4.151 4.350 0.002 0.000 0.192 234 E C 2.189 178.816 176.600 0.045 0.000 0.991 234 E CA 1.440 57.829 56.400 -0.018 0.000 0.799 234 E CB -0.289 29.273 29.700 -0.230 0.000 0.748 234 E HN 0.406 nan 8.360 nan 0.000 0.449 235 L N -0.093 121.262 121.223 0.220 0.000 2.012 235 L HA -0.181 4.160 4.340 0.002 0.000 0.210 235 L C 2.527 179.493 176.870 0.160 0.000 1.073 235 L CA 1.176 56.166 54.840 0.251 0.000 0.748 235 L CB -0.575 41.702 42.059 0.363 0.000 0.891 235 L HN 0.139 nan 8.230 nan 0.000 0.431 236 V N -0.034 119.967 119.914 0.145 0.000 2.358 236 V HA -0.244 3.878 4.120 0.002 0.000 0.246 236 V C 2.240 178.419 176.094 0.142 0.000 1.047 236 V CA 1.696 64.101 62.300 0.175 0.000 1.035 236 V CB -0.703 31.200 31.823 0.132 0.000 0.658 236 V HN 0.461 nan 8.190 nan 0.000 0.452 237 N N 0.378 119.106 118.700 0.047 0.000 2.069 237 N HA -0.151 4.591 4.740 0.002 0.000 0.191 237 N C 1.815 177.255 175.510 -0.116 0.000 1.031 237 N CA 1.215 54.240 53.050 -0.042 0.000 0.852 237 N CB -0.310 38.146 38.487 -0.053 0.000 1.018 237 N HN 0.360 nan 8.380 nan 0.000 0.423 238 K N 0.867 121.209 120.400 -0.097 0.000 2.097 238 K HA 0.045 4.367 4.320 0.002 0.000 0.205 238 K C 2.222 178.741 176.600 -0.136 0.000 1.050 238 K CA 0.395 56.591 56.287 -0.152 0.000 0.938 238 K CB -0.616 31.775 32.500 -0.182 0.000 0.718 238 K HN 0.246 nan 8.250 nan 0.000 0.442 239 L N 1.011 122.201 121.223 -0.055 0.000 2.046 239 L HA -0.157 4.184 4.340 0.002 0.000 0.208 239 L C 2.665 179.330 176.870 -0.341 0.000 1.077 239 L CA 1.277 56.086 54.840 -0.051 0.000 0.747 239 L CB -0.368 41.783 42.059 0.153 0.000 0.896 239 L HN 0.178 nan 8.230 nan 0.000 0.432 240 K N 0.289 120.331 120.400 -0.596 0.000 2.063 240 K HA -0.225 4.097 4.320 0.002 0.000 0.208 240 K C 2.076 178.215 176.600 -0.769 0.000 1.048 240 K CA 1.512 56.999 56.287 -1.333 0.000 0.928 240 K CB -0.133 31.730 32.500 -1.060 0.000 0.713 240 K HN 0.298 nan 8.250 nan 0.000 0.442 241 A N 0.879 123.430 122.820 -0.449 0.000 2.019 241 A HA -0.134 4.188 4.320 0.002 0.000 0.219 241 A C 1.689 179.118 177.584 -0.258 0.000 1.164 241 A CA 1.440 53.290 52.037 -0.311 0.000 0.644 241 A CB -0.223 18.644 19.000 -0.223 0.000 0.805 241 A HN 0.321 nan 8.150 nan 0.000 0.449 242 E N -0.434 119.609 120.200 -0.261 0.000 2.166 242 E HA 0.089 4.441 4.350 0.002 0.000 0.192 242 E C 1.866 178.278 176.600 -0.313 0.000 0.967 242 E CA 0.640 56.936 56.400 -0.174 0.000 0.840 242 E CB -0.224 29.460 29.700 -0.026 0.000 0.795 242 E HN 0.711 nan 8.360 nan 0.000 0.470 243 I N 0.971 121.235 120.570 -0.510 0.000 2.585 243 I HA -0.084 4.088 4.170 0.002 0.000 0.254 243 I C -0.016 175.926 176.117 -0.291 0.000 1.129 243 I CA 0.211 61.204 61.300 -0.511 0.000 1.455 243 I CB -0.116 37.642 38.000 -0.404 0.000 1.111 243 I HN -0.033 nan 8.210 nan 0.000 0.433 244 N N 1.263 119.696 118.700 -0.445 0.000 2.714 244 N HA -0.220 4.521 4.740 0.002 0.000 0.253 244 N C 0.258 175.655 175.510 -0.188 0.000 1.024 244 N CA 1.008 53.837 53.050 -0.368 0.000 0.726 244 N CB -1.286 37.083 38.487 -0.196 0.000 0.908 244 N HN 0.650 nan 8.380 nan 0.000 0.542 245 W N 0.933 122.198 121.300 -0.057 0.000 2.392 245 W HA -0.128 4.533 4.660 0.002 0.000 0.279 245 W C 1.996 178.527 176.519 0.020 0.000 1.225 245 W CA 1.258 58.612 57.345 0.016 0.000 1.233 245 W CB -0.725 28.695 29.460 -0.066 0.000 1.122 245 W HN 0.284 nan 8.180 nan 0.000 0.561 246 Q N 1.920 121.846 119.800 0.209 0.000 2.364 246 Q HA -0.149 4.193 4.340 0.002 0.000 0.209 246 Q C 1.211 177.266 176.000 0.090 0.000 0.977 246 Q CA 1.699 57.611 55.803 0.180 0.000 0.885 246 Q CB -0.681 28.105 28.738 0.080 0.000 0.941 246 Q HN 0.502 nan 8.270 nan 0.000 0.464 247 K N 0.477 120.909 120.400 0.053 0.000 2.353 247 K HA 0.162 4.483 4.320 0.002 0.000 0.195 247 K C 0.000 176.630 176.600 0.049 0.000 1.031 247 K CA -0.021 56.284 56.287 0.030 0.000 1.079 247 K CB 0.637 33.134 32.500 -0.005 0.000 0.857 247 K HN 0.036 nan 8.250 nan 0.000 0.535 248 K N 0.747 121.201 120.400 0.090 0.000 2.156 248 K HA 0.313 4.635 4.320 0.002 0.000 0.271 248 K C 0.629 177.274 176.600 0.076 0.000 0.995 248 K CA -0.209 56.129 56.287 0.084 0.000 0.890 248 K CB 1.627 34.198 32.500 0.119 0.000 1.073 248 K HN -0.122 nan 8.250 nan 0.000 0.454 249 A N 2.581 125.423 122.820 0.037 0.000 1.969 249 A HA -0.146 4.175 4.320 0.002 0.000 0.218 249 A C 1.003 178.595 177.584 0.014 0.000 1.169 249 A CA 0.965 53.016 52.037 0.022 0.000 0.635 249 A CB -0.319 18.683 19.000 0.002 0.000 0.810 249 A HN 0.722 nan 8.150 nan 0.000 0.445 250 N N 0.722 119.419 118.700 -0.005 0.000 2.401 250 N HA 0.092 4.833 4.740 0.002 0.000 0.255 250 N C 0.113 175.611 175.510 -0.020 0.000 1.110 250 N CA 0.002 53.023 53.050 -0.048 0.000 0.949 250 N CB 0.675 39.095 38.487 -0.112 0.000 1.110 250 N HN 0.055 nan 8.380 nan 0.000 0.490 251 K N 1.832 122.236 120.400 0.006 0.000 2.387 251 K HA 0.190 4.511 4.320 0.002 0.000 0.198 251 K C -0.466 176.192 176.600 0.097 0.000 1.022 251 K CA -0.132 56.218 56.287 0.104 0.000 1.128 251 K CB -0.050 32.491 32.500 0.069 0.000 0.853 251 K HN 0.449 nan 8.250 nan 0.000 0.523 252 N N 1.032 119.667 118.700 -0.109 0.000 2.438 252 N HA 0.215 4.957 4.740 0.002 0.000 0.282 252 N C -0.862 174.451 175.510 -0.328 0.000 1.037 252 N CA -0.151 52.837 53.050 -0.103 0.000 0.942 252 N CB 0.689 39.114 38.487 -0.103 0.000 1.136 252 N HN -0.049 nan 8.380 nan 0.000 0.481 253 Y N 0.492 120.805 120.300 0.022 0.000 2.545 253 Y HA 0.515 5.066 4.550 0.003 0.000 0.348 253 Y C 0.135 176.102 175.900 0.112 0.000 1.002 253 Y CA -0.843 57.292 58.100 0.059 0.000 1.039 253 Y CB 1.627 40.086 38.460 -0.001 0.000 1.271 253 Y HN 0.283 nan 8.280 nan 0.000 0.467 254 I N 3.500 124.258 120.570 0.314 0.000 2.385 254 I HA 0.348 4.520 4.170 0.002 0.000 0.294 254 I C -1.086 175.210 176.117 0.298 0.000 0.988 254 I CA -0.654 60.844 61.300 0.329 0.000 1.265 254 I CB 1.323 39.512 38.000 0.314 0.000 1.388 254 I HN 0.310 nan 8.210 nan 0.000 0.480 255 L N 7.666 129.044 121.223 0.258 0.000 2.385 255 L HA 0.614 4.955 4.340 0.002 0.000 0.273 255 L C -1.406 175.556 176.870 0.152 0.000 0.990 255 L CA -0.246 54.695 54.840 0.169 0.000 0.821 255 L CB 1.503 43.615 42.059 0.089 0.000 1.279 255 L HN 0.423 nan 8.230 nan 0.000 0.412 256 L N 5.747 127.048 121.223 0.130 0.000 2.322 256 L HA 0.621 4.962 4.340 0.002 0.000 0.281 256 L C -0.843 176.064 176.870 0.062 0.000 1.014 256 L CA -1.013 53.877 54.840 0.082 0.000 0.815 256 L CB 1.958 44.068 42.059 0.085 0.000 1.247 256 L HN 0.309 nan 8.230 nan 0.000 0.421 257 V N 2.438 122.364 119.914 0.020 0.000 2.311 257 V HA 0.264 4.386 4.120 0.002 0.000 0.275 257 V C -0.255 175.826 176.094 -0.022 0.000 1.022 257 V CA -0.531 61.786 62.300 0.028 0.000 0.830 257 V CB 1.276 33.115 31.823 0.027 0.000 1.012 257 V HN 0.712 nan 8.190 nan 0.000 0.452 258 N N 3.931 122.630 118.700 -0.001 0.000 2.424 258 N HA 0.578 5.319 4.740 0.002 0.000 0.271 258 N C 0.100 175.588 175.510 -0.036 0.000 0.985 258 N CA -0.119 52.923 53.050 -0.013 0.000 0.921 258 N CB 1.776 40.274 38.487 0.019 0.000 1.149 258 N HN 0.706 nan 8.380 nan 0.000 0.492 259 G N 2.354 111.126 108.800 -0.047 0.000 2.372 259 G HA2 0.333 4.295 3.960 0.002 0.000 0.283 259 G HA3 0.333 4.295 3.960 0.002 0.000 0.283 259 G C 0.674 175.562 174.900 -0.019 0.000 1.177 259 G CA -0.508 44.559 45.100 -0.055 0.000 0.842 259 G HN 0.697 nan 8.290 nan 0.000 0.503 260 L N 1.863 123.072 121.223 -0.023 0.000 2.591 260 L HA 0.276 4.618 4.340 0.002 0.000 0.228 260 L C 1.899 178.783 176.870 0.023 0.000 1.133 260 L CA 0.953 55.801 54.840 0.012 0.000 0.880 260 L CB 0.079 42.143 42.059 0.009 0.000 1.033 260 L HN 0.888 nan 8.230 nan 0.000 0.450 261 G N -0.919 107.882 108.800 0.001 0.000 4.455 261 G HA2 -0.215 3.746 3.960 0.002 0.000 0.182 261 G HA3 -0.215 3.746 3.960 0.002 0.000 0.182 261 G C 0.787 175.676 174.900 -0.018 0.000 1.631 261 G CA 0.306 45.408 45.100 0.003 0.000 0.878 261 G HN 0.186 nan 8.290 nan 0.000 0.295 262 S N 0.884 116.564 115.700 -0.033 0.000 2.539 262 S HA 0.348 4.820 4.470 0.002 0.000 0.221 262 S C 0.575 175.144 174.600 -0.050 0.000 0.987 262 S CA 0.951 59.123 58.200 -0.046 0.000 0.929 262 S CB 0.372 63.535 63.200 -0.062 0.000 0.832 262 S HN 0.447 nan 8.310 nan 0.000 0.492 263 T N 4.469 118.990 114.554 -0.054 0.000 2.853 263 T HA 0.310 4.661 4.350 0.002 0.000 0.298 263 T C 0.665 175.341 174.700 -0.040 0.000 0.978 263 T CA 0.281 62.345 62.100 -0.061 0.000 1.152 263 T CB 0.772 69.587 68.868 -0.089 0.000 0.914 263 T HN 0.628 nan 8.240 nan 0.000 0.539 264 T N 1.730 116.270 114.554 -0.024 0.000 2.860 264 T HA 0.190 4.541 4.350 0.002 0.000 0.299 264 T C 1.415 176.126 174.700 0.019 0.000 1.045 264 T CA -0.953 61.147 62.100 -0.000 0.000 1.071 264 T CB 0.495 69.369 68.868 0.010 0.000 0.985 264 T HN 0.204 nan 8.240 nan 0.000 0.537 265 L N 1.667 122.921 121.223 0.050 0.000 2.083 265 L HA -0.038 4.303 4.340 0.002 0.000 0.209 265 L C 2.679 179.663 176.870 0.189 0.000 1.083 265 L CA 2.033 56.940 54.840 0.112 0.000 0.752 265 L CB -1.103 41.062 42.059 0.178 0.000 0.899 265 L HN 0.932 nan 8.230 nan 0.000 0.433 266 M N -2.753 116.930 119.600 0.138 0.000 2.175 266 M HA -0.176 4.306 4.480 0.002 0.000 0.264 266 M C 1.854 178.238 176.300 0.139 0.000 1.063 266 M CA 1.758 57.145 55.300 0.145 0.000 1.119 266 M CB -0.865 31.785 32.600 0.083 0.000 1.377 266 M HN 0.146 nan 8.290 nan 0.000 0.415 267 E N 1.501 121.758 120.200 0.094 0.000 2.051 267 E HA -0.116 4.236 4.350 0.002 0.000 0.192 267 E C 2.238 178.904 176.600 0.110 0.000 0.991 267 E CA 1.564 58.020 56.400 0.094 0.000 0.799 267 E CB -0.269 29.451 29.700 0.034 0.000 0.748 267 E HN 0.561 nan 8.360 nan 0.000 0.449 268 L N -0.248 120.994 121.223 0.032 0.000 2.017 268 L HA -0.213 4.129 4.340 0.002 0.000 0.208 268 L C 2.325 179.179 176.870 -0.026 0.000 1.073 268 L CA 1.361 56.173 54.840 -0.047 0.000 0.745 268 L CB -0.498 41.437 42.059 -0.206 0.000 0.894 268 L HN 0.223 nan 8.230 nan 0.000 0.432 269 Y N -0.501 119.860 120.300 0.101 0.000 2.314 269 Y HA -0.173 4.379 4.550 0.002 0.000 0.293 269 Y C 2.895 178.878 175.900 0.139 0.000 1.129 269 Y CA 1.167 59.327 58.100 0.099 0.000 1.201 269 Y CB -0.183 38.311 38.460 0.056 0.000 0.999 269 Y HN 0.112 nan 8.280 nan 0.000 0.541 270 S N -0.138 115.726 115.700 0.273 0.000 2.368 270 S HA -0.192 4.279 4.470 0.002 0.000 0.225 270 S C 1.738 176.504 174.600 0.277 0.000 1.030 270 S CA 1.225 59.565 58.200 0.234 0.000 0.999 270 S CB -0.588 62.721 63.200 0.182 0.000 0.844 270 S HN 0.429 nan 8.310 nan 0.000 0.459 271 F N 2.246 122.265 119.950 0.114 0.000 2.146 271 F HA -0.054 4.474 4.527 0.003 0.000 0.298 271 F C 2.643 178.492 175.800 0.081 0.000 1.096 271 F CA 1.349 59.404 58.000 0.091 0.000 1.275 271 F CB -0.371 38.661 39.000 0.053 0.000 1.008 271 F HN 0.151 nan 8.300 nan 0.000 0.480 272 Q N -0.897 119.030 119.800 0.212 0.000 2.124 272 Q HA -0.282 4.060 4.340 0.002 0.000 0.202 272 Q C 2.200 178.234 176.000 0.057 0.000 0.977 272 Q CA 1.845 57.708 55.803 0.099 0.000 0.850 272 Q CB -0.637 28.159 28.738 0.097 0.000 0.901 272 Q HN 0.610 nan 8.270 nan 0.000 0.429 273 Y N 1.809 122.127 120.300 0.029 0.000 2.097 273 Y HA -0.282 4.269 4.550 0.002 0.000 0.282 273 Y C 2.093 177.957 175.900 -0.060 0.000 1.152 273 Y CA 2.257 60.358 58.100 0.002 0.000 1.136 273 Y CB -0.447 38.027 38.460 0.025 0.000 0.975 273 Y HN 0.203 nan 8.280 nan 0.000 0.498 274 D N -0.281 120.080 120.400 -0.064 0.000 2.092 274 D HA -0.184 4.458 4.640 0.002 0.000 0.193 274 D C 2.217 178.328 176.300 -0.315 0.000 0.994 274 D CA 2.011 55.890 54.000 -0.201 0.000 0.828 274 D CB -0.340 40.319 40.800 -0.235 0.000 0.963 274 D HN 0.301 nan 8.370 nan 0.000 0.450 275 V N 1.063 120.779 119.914 -0.329 0.000 2.343 275 V HA -0.237 3.884 4.120 0.002 0.000 0.247 275 V C 2.710 178.667 176.094 -0.228 0.000 1.051 275 V CA 1.370 63.510 62.300 -0.267 0.000 1.036 275 V CB -0.423 31.279 31.823 -0.201 0.000 0.654 275 V HN 0.289 nan 8.190 nan 0.000 0.451 276 M N -0.669 118.796 119.600 -0.224 0.000 2.108 276 M HA -0.129 4.352 4.480 0.002 0.000 0.261 276 M C 2.383 178.519 176.300 -0.274 0.000 1.066 276 M CA 1.684 56.853 55.300 -0.217 0.000 1.107 276 M CB -1.096 31.396 32.600 -0.179 0.000 1.356 276 M HN 0.285 nan 8.290 nan 0.000 0.406 277 R N 0.419 120.685 120.500 -0.390 0.000 2.075 277 R HA 0.010 4.351 4.340 0.002 0.000 0.232 277 R C 2.270 178.433 176.300 -0.228 0.000 1.126 277 R CA 1.033 56.927 56.100 -0.344 0.000 0.963 277 R CB -1.204 28.822 30.300 -0.456 0.000 0.858 277 R HN 0.432 nan 8.270 nan 0.000 0.435 278 L N 0.570 121.663 121.223 -0.216 0.000 2.046 278 L HA -0.167 4.175 4.340 0.002 0.000 0.208 278 L C 2.469 179.228 176.870 -0.185 0.000 1.077 278 L CA 1.231 55.975 54.840 -0.161 0.000 0.747 278 L CB -0.499 41.474 42.059 -0.142 0.000 0.896 278 L HN 0.122 nan 8.230 nan 0.000 0.432 279 L N -0.657 120.418 121.223 -0.247 0.000 2.056 279 L HA -0.193 4.149 4.340 0.002 0.000 0.207 279 L C 2.462 179.167 176.870 -0.275 0.000 1.078 279 L CA 1.192 55.822 54.840 -0.350 0.000 0.749 279 L CB -0.543 41.292 42.059 -0.373 0.000 0.901 279 L HN 0.272 nan 8.230 nan 0.000 0.433 280 E N 0.375 120.454 120.200 -0.201 0.000 2.118 280 E HA -0.223 4.128 4.350 0.002 0.000 0.195 280 E C 2.225 178.752 176.600 -0.121 0.000 0.992 280 E CA 1.118 57.430 56.400 -0.146 0.000 0.804 280 E CB -0.138 29.485 29.700 -0.127 0.000 0.741 280 E HN 0.458 nan 8.360 nan 0.000 0.458 281 L N 0.879 122.030 121.223 -0.119 0.000 2.478 281 L HA -0.068 4.274 4.340 0.002 0.000 0.223 281 L C 1.836 178.670 176.870 -0.060 0.000 1.140 281 L CA 0.397 55.191 54.840 -0.077 0.000 0.842 281 L CB 0.056 42.075 42.059 -0.067 0.000 0.953 281 L HN 0.004 nan 8.230 nan 0.000 0.452 282 E N 0.275 120.413 120.200 -0.103 0.000 2.502 282 E HA 0.033 4.384 4.350 0.002 0.000 0.194 282 E C 1.510 178.056 176.600 -0.090 0.000 1.062 282 E CA 0.706 57.059 56.400 -0.078 0.000 0.867 282 E CB 0.255 29.811 29.700 -0.240 0.000 0.888 282 E HN 0.424 nan 8.360 nan 0.000 0.510 283 G N 1.202 109.944 108.800 -0.098 0.000 2.137 283 G HA2 -0.268 3.694 3.960 0.002 0.000 0.237 283 G HA3 -0.268 3.694 3.960 0.002 0.000 0.237 283 G C 0.176 175.028 174.900 -0.081 0.000 1.002 283 G CA 0.321 45.383 45.100 -0.063 0.000 0.702 283 G HN 0.191 nan 8.290 nan 0.000 0.515 284 L N 0.418 121.544 121.223 -0.161 0.000 2.344 284 L HA 0.717 5.058 4.340 0.002 0.000 0.272 284 L C 0.328 177.156 176.870 -0.069 0.000 1.035 284 L CA -0.865 53.897 54.840 -0.129 0.000 0.807 284 L CB 1.956 43.818 42.059 -0.329 0.000 1.237 284 L HN 0.102 nan 8.230 nan 0.000 0.442 285 S N 1.049 116.754 115.700 0.010 0.000 2.456 285 S HA 0.431 4.903 4.470 0.002 0.000 0.316 285 S C -0.315 174.318 174.600 0.055 0.000 1.089 285 S CA -0.596 57.611 58.200 0.013 0.000 1.101 285 S CB 1.731 64.940 63.200 0.015 0.000 0.995 285 S HN 0.264 nan 8.310 nan 0.000 0.468 286 V N 5.010 124.944 119.914 0.032 0.000 2.385 286 V HA 0.252 4.374 4.120 0.002 0.000 0.269 286 V C 0.825 176.970 176.094 0.086 0.000 1.043 286 V CA -0.262 62.083 62.300 0.073 0.000 0.906 286 V CB 1.033 32.873 31.823 0.027 0.000 0.995 286 V HN 0.760 nan 8.190 nan 0.000 0.467 287 K N 3.685 124.166 120.400 0.135 0.000 2.352 287 K HA 0.269 4.591 4.320 0.002 0.000 0.194 287 K C -0.213 176.540 176.600 0.255 0.000 1.038 287 K CA 0.531 56.908 56.287 0.149 0.000 1.023 287 K CB 0.475 33.051 32.500 0.128 0.000 0.840 287 K HN 0.531 nan 8.250 nan 0.000 0.519 288 F N -0.236 119.774 119.950 0.100 0.000 2.596 288 F HA 0.298 4.827 4.527 0.002 0.000 0.311 288 F C -1.579 174.286 175.800 0.107 0.000 1.116 288 F CA -1.158 56.915 58.000 0.121 0.000 0.957 288 F CB 1.305 40.404 39.000 0.164 0.000 1.250 288 F HN -0.190 nan 8.300 nan 0.000 0.444 289 C N 6.579 125.587 119.300 -0.487 0.000 2.547 289 C HA 0.764 5.225 4.460 0.002 0.000 0.313 289 C C -1.325 173.376 174.990 -0.483 0.000 1.191 289 C CA -0.595 58.259 59.018 -0.273 0.000 1.474 289 C CB 1.068 28.724 27.740 -0.141 0.000 2.081 289 C HN 0.966 nan 8.230 nan 0.000 0.476 290 K N 4.360 124.631 120.400 -0.215 0.000 2.443 290 K HA 0.814 5.136 4.320 0.002 0.000 0.252 290 K C -1.771 174.734 176.600 -0.159 0.000 0.933 290 K CA -0.449 55.693 56.287 -0.241 0.000 0.792 290 K CB 1.788 34.109 32.500 -0.298 0.000 1.185 290 K HN 0.567 nan 8.250 nan 0.000 0.425 291 V N 2.680 122.492 119.914 -0.172 0.000 2.588 291 V HA 0.879 5.001 4.120 0.002 0.000 0.304 291 V C 0.135 176.095 176.094 -0.222 0.000 1.042 291 V CA -0.147 62.013 62.300 -0.233 0.000 0.877 291 V CB 1.375 32.936 31.823 -0.437 0.000 0.996 291 V HN 1.066 nan 8.190 nan 0.000 0.425 292 G N 3.417 112.107 108.800 -0.182 0.000 2.327 292 G HA2 0.148 4.109 3.960 0.002 0.000 0.291 292 G HA3 0.148 4.109 3.960 0.002 0.000 0.291 292 G C -1.597 173.272 174.900 -0.053 0.000 1.290 292 G CA -0.942 44.094 45.100 -0.108 0.000 0.857 292 G HN 0.473 nan 8.290 nan 0.000 0.520 293 N N 1.249 119.945 118.700 -0.007 0.000 2.415 293 N HA 0.422 5.163 4.740 0.002 0.000 0.250 293 N C 1.286 176.833 175.510 0.063 0.000 1.127 293 N CA -0.205 52.859 53.050 0.023 0.000 0.945 293 N CB 0.856 39.363 38.487 0.034 0.000 1.196 293 N HN 0.430 nan 8.380 nan 0.000 0.499 294 L N 0.480 121.751 121.223 0.080 0.000 2.425 294 L HA 0.383 4.725 4.340 0.002 0.000 0.215 294 L C 0.631 177.637 176.870 0.226 0.000 1.065 294 L CA 0.448 55.392 54.840 0.172 0.000 0.842 294 L CB 0.212 42.336 42.059 0.107 0.000 1.033 294 L HN 0.368 nan 8.230 nan 0.000 0.474 295 M N 1.102 120.782 119.600 0.133 0.000 2.215 295 M HA 0.281 4.763 4.480 0.002 0.000 0.251 295 M C -0.654 175.712 176.300 0.110 0.000 0.987 295 M CA -0.280 55.092 55.300 0.119 0.000 1.025 295 M CB 1.715 34.351 32.600 0.059 0.000 2.064 295 M HN 0.063 nan 8.290 nan 0.000 0.473 296 T N -0.008 114.642 114.554 0.161 0.000 2.889 296 T HA 0.654 5.005 4.350 0.002 0.000 0.278 296 T C -0.204 174.659 174.700 0.272 0.000 0.995 296 T CA -0.791 61.404 62.100 0.158 0.000 0.966 296 T CB 1.735 70.672 68.868 0.116 0.000 1.237 296 T HN 0.543 nan 8.240 nan 0.000 0.591 297 S N -0.112 115.723 115.700 0.225 0.000 2.389 297 S HA 0.487 4.958 4.470 0.002 0.000 0.201 297 S C 0.559 175.311 174.600 0.254 0.000 1.422 297 S CA -0.468 57.933 58.200 0.335 0.000 1.216 297 S CB -1.629 61.696 63.200 0.207 0.000 1.130 297 S HN 1.035 nan 8.310 nan 0.000 0.465 298 C N 2.351 121.760 119.300 0.182 0.000 0.187 298 C HA -0.265 4.197 4.460 0.002 0.000 0.018 298 C C 1.399 176.387 174.990 -0.003 0.000 0.174 298 C CA 1.512 60.538 59.018 0.013 0.000 0.500 298 C CB -1.415 26.278 27.740 -0.079 0.000 3.212 298 C HN 0.931 nan 8.230 nan 0.000 1.118 299 D N 1.641 122.012 120.400 -0.048 0.000 2.491 299 D HA 0.229 4.870 4.640 0.002 0.000 0.228 299 D C 0.182 176.468 176.300 -0.024 0.000 1.183 299 D CA -0.014 53.960 54.000 -0.043 0.000 0.827 299 D CB -0.579 40.179 40.800 -0.069 0.000 0.989 299 D HN 0.780 nan 8.370 nan 0.000 0.494 300 M N 1.101 120.691 119.600 -0.016 0.000 2.251 300 M HA 0.063 4.544 4.480 0.002 0.000 0.343 300 M C -0.610 175.674 176.300 -0.028 0.000 1.245 300 M CA 0.286 55.570 55.300 -0.025 0.000 1.061 300 M CB 0.508 33.112 32.600 0.007 0.000 1.723 300 M HN -0.168 nan 8.290 nan 0.000 0.449 301 S N 3.524 119.197 115.700 -0.044 0.000 2.499 301 S HA 0.842 5.314 4.470 0.002 0.000 0.279 301 S C 0.055 174.610 174.600 -0.075 0.000 1.219 301 S CA -0.276 57.886 58.200 -0.064 0.000 1.062 301 S CB 1.283 64.435 63.200 -0.080 0.000 0.978 301 S HN 1.014 nan 8.310 nan 0.000 0.489 302 G N 1.446 110.190 108.800 -0.094 0.000 2.313 302 G HA2 0.479 4.440 3.960 0.002 0.000 0.296 302 G HA3 0.479 4.440 3.960 0.002 0.000 0.296 302 G C -2.024 172.788 174.900 -0.147 0.000 1.356 302 G CA -0.814 44.212 45.100 -0.124 0.000 0.833 302 G HN 0.619 nan 8.290 nan 0.000 0.552 303 I N 0.665 121.129 120.570 -0.177 0.000 2.752 303 I HA 0.548 4.720 4.170 0.002 0.000 0.295 303 I C -0.119 175.952 176.117 -0.076 0.000 1.219 303 I CA -0.919 60.267 61.300 -0.189 0.000 1.030 303 I CB 2.565 40.286 38.000 -0.465 0.000 1.259 303 I HN 0.775 nan 8.210 nan 0.000 0.423 304 S N 6.148 121.844 115.700 -0.007 0.000 2.536 304 S HA 0.807 5.278 4.470 0.002 0.000 0.298 304 S C -1.046 173.616 174.600 0.104 0.000 1.083 304 S CA -0.816 57.423 58.200 0.066 0.000 0.995 304 S CB 1.984 65.225 63.200 0.068 0.000 1.058 304 S HN 0.496 nan 8.310 nan 0.000 0.488 305 L N 2.104 123.420 121.223 0.155 0.000 2.322 305 L HA 0.561 4.903 4.340 0.002 0.000 0.281 305 L C -0.369 176.592 176.870 0.152 0.000 1.014 305 L CA -0.514 54.425 54.840 0.165 0.000 0.815 305 L CB 2.193 44.375 42.059 0.205 0.000 1.247 305 L HN 0.741 nan 8.230 nan 0.000 0.421 306 T N 4.239 118.876 114.554 0.138 0.000 2.807 306 T HA 0.640 4.991 4.350 0.002 0.000 0.279 306 T C -0.334 174.474 174.700 0.180 0.000 0.993 306 T CA -0.399 61.795 62.100 0.156 0.000 0.970 306 T CB 1.523 70.467 68.868 0.127 0.000 0.950 306 T HN 0.276 nan 8.240 nan 0.000 0.441 307 L N 2.068 123.430 121.223 0.232 0.000 2.346 307 L HA 0.754 5.096 4.340 0.002 0.000 0.274 307 L C -0.554 176.552 176.870 0.394 0.000 1.007 307 L CA -0.877 54.128 54.840 0.275 0.000 0.818 307 L CB 1.939 44.111 42.059 0.190 0.000 1.284 307 L HN 0.702 nan 8.230 nan 0.000 0.424 308 C N 1.936 121.503 119.300 0.444 0.000 2.516 308 C HA 0.447 4.909 4.460 0.002 0.000 0.338 308 C C 0.301 175.505 174.990 0.356 0.000 1.132 308 C CA -0.651 58.612 59.018 0.408 0.000 1.310 308 C CB 1.314 29.216 27.740 0.271 0.000 1.898 308 C HN 0.861 nan 8.230 nan 0.000 0.452 309 S N 3.747 119.585 115.700 0.230 0.000 2.552 309 S HA 0.176 4.647 4.470 0.002 0.000 0.289 309 S C 0.234 174.798 174.600 -0.060 0.000 1.304 309 S CA -0.087 57.954 58.200 -0.265 0.000 1.063 309 S CB 0.475 63.566 63.200 -0.182 0.000 0.848 309 S HN 0.861 nan 8.310 nan 0.000 0.499 310 V N 7.818 127.606 119.914 -0.210 0.000 2.157 310 V HA 0.098 4.220 4.120 0.002 0.000 0.241 310 V C 1.617 177.476 176.094 -0.392 0.000 1.349 310 V CA 0.147 62.358 62.300 -0.149 0.000 1.319 310 V CB -0.392 31.362 31.823 -0.115 0.000 1.421 310 V HN 0.959 nan 8.190 nan 0.000 0.501 311 K N 1.826 121.833 120.400 -0.655 0.000 2.097 311 K HA -0.103 4.219 4.320 0.002 0.000 0.205 311 K C 0.649 176.760 176.600 -0.815 0.000 1.050 311 K CA 1.143 57.000 56.287 -0.717 0.000 0.938 311 K CB 0.298 32.334 32.500 -0.773 0.000 0.718 311 K HN 0.629 nan 8.250 nan 0.000 0.442 312 D N -0.915 118.723 120.400 -1.270 0.000 2.593 312 D HA 0.188 4.830 4.640 0.002 0.000 0.251 312 D C -2.226 173.693 176.300 -0.635 0.000 1.140 312 D CA -2.497 50.957 54.000 -0.909 0.000 0.855 312 D CB 2.016 42.154 40.800 -1.104 0.000 1.267 312 D HN -0.205 nan 8.370 nan 0.000 0.532 313 P HA -0.157 nan 4.420 nan 0.000 0.217 313 P C 1.211 178.381 177.300 -0.217 0.000 1.148 313 P CA 0.923 63.885 63.100 -0.230 0.000 0.828 313 P CB 0.403 32.000 31.700 -0.173 0.000 0.783 314 K N -1.502 118.738 120.400 -0.267 0.000 2.152 314 K HA -0.150 4.171 4.320 0.002 0.000 0.206 314 K C 1.762 178.109 176.600 -0.422 0.000 1.048 314 K CA 1.117 57.185 56.287 -0.364 0.000 0.933 314 K CB -0.884 31.415 32.500 -0.337 0.000 0.721 314 K HN 0.278 nan 8.250 nan 0.000 0.447 315 W N 1.289 122.388 121.300 -0.336 0.000 2.331 315 W HA -0.104 4.558 4.660 0.003 0.000 0.291 315 W C 1.964 178.363 176.519 -0.199 0.000 1.214 315 W CA 0.522 57.761 57.345 -0.177 0.000 1.228 315 W CB -1.071 28.351 29.460 -0.064 0.000 1.135 315 W HN 0.029 nan 8.180 nan 0.000 0.537 316 L N -0.351 120.885 121.223 0.023 0.000 2.156 316 L HA -0.177 4.164 4.340 0.002 0.000 0.208 316 L C 2.107 178.934 176.870 -0.072 0.000 1.095 316 L CA 1.163 55.995 54.840 -0.013 0.000 0.770 316 L CB -0.736 41.334 42.059 0.018 0.000 0.914 316 L HN -0.156 nan 8.230 nan 0.000 0.439 317 D N -0.212 120.085 120.400 -0.172 0.000 2.084 317 D HA -0.216 4.425 4.640 0.002 0.000 0.194 317 D C 2.103 178.344 176.300 -0.099 0.000 0.990 317 D CA 1.615 55.502 54.000 -0.189 0.000 0.826 317 D CB -0.416 40.208 40.800 -0.295 0.000 0.971 317 D HN 0.364 nan 8.370 nan 0.000 0.453 318 Y N 0.683 120.981 120.300 -0.003 0.000 2.224 318 Y HA -0.099 4.452 4.550 0.002 0.000 0.289 318 Y C 2.531 178.340 175.900 -0.153 0.000 1.146 318 Y CA 0.069 58.134 58.100 -0.058 0.000 1.182 318 Y CB -0.257 38.163 38.460 -0.068 0.000 0.983 318 Y HN -0.070 nan 8.280 nan 0.000 0.524 319 L N -0.028 121.151 121.223 -0.072 0.000 2.201 319 L HA -0.202 4.140 4.340 0.002 0.000 0.212 319 L C 1.594 178.413 176.870 -0.086 0.000 1.105 319 L CA 0.927 55.591 54.840 -0.295 0.000 0.775 319 L CB -0.340 41.281 42.059 -0.730 0.000 0.913 319 L HN 0.324 nan 8.230 nan 0.000 0.440 320 N N -0.753 117.980 118.700 0.055 0.000 2.353 320 N HA 0.042 4.784 4.740 0.002 0.000 0.185 320 N C 0.222 175.876 175.510 0.240 0.000 1.098 320 N CA 0.138 53.337 53.050 0.249 0.000 0.872 320 N CB 0.545 39.175 38.487 0.238 0.000 0.970 320 N HN 0.013 nan 8.380 nan 0.000 0.467 321 V N 4.561 124.554 119.914 0.131 0.000 2.599 321 V HA 0.052 4.173 4.120 0.002 0.000 0.300 321 V C -1.829 174.336 176.094 0.119 0.000 1.034 321 V CA -0.919 61.442 62.300 0.103 0.000 1.115 321 V CB 0.846 32.709 31.823 0.067 0.000 0.934 321 V HN 0.095 nan 8.190 nan 0.000 0.485 322 P HA 0.191 nan 4.420 nan 0.000 0.271 322 P C -0.338 177.011 177.300 0.081 0.000 1.216 322 P CA 0.105 63.271 63.100 0.111 0.000 0.776 322 P CB 0.781 32.368 31.700 -0.187 0.000 0.881 323 T N -1.868 112.765 114.554 0.133 0.000 2.864 323 T HA 0.619 4.971 4.350 0.002 0.000 0.289 323 T C 0.836 175.610 174.700 0.124 0.000 1.082 323 T CA -0.586 61.565 62.100 0.084 0.000 1.009 323 T CB 1.389 70.278 68.868 0.036 0.000 1.234 323 T HN 0.299 nan 8.240 nan 0.000 0.526 324 G N -0.283 108.573 108.800 0.094 0.000 3.434 324 G HA2 0.525 4.487 3.960 0.002 0.000 0.258 324 G HA3 0.525 4.487 3.960 0.002 0.000 0.258 324 G C 0.438 175.388 174.900 0.083 0.000 1.128 324 G CA -0.073 45.089 45.100 0.105 0.000 0.792 324 G HN 1.126 nan 8.290 nan 0.000 0.539 325 A N 0.597 123.463 122.820 0.076 0.000 2.328 325 A HA 0.529 4.850 4.320 0.002 0.000 0.284 325 A C 0.940 178.507 177.584 -0.029 0.000 1.160 325 A CA -0.688 51.343 52.037 -0.009 0.000 0.818 325 A CB 0.222 19.240 19.000 0.031 0.000 1.087 325 A HN 0.603 nan 8.150 nan 0.000 0.504 326 F N 1.694 121.532 119.950 -0.187 0.000 2.269 326 F HA 0.082 4.611 4.527 0.002 0.000 0.301 326 F C 1.542 177.307 175.800 -0.059 0.000 1.082 326 F CA 1.230 59.102 58.000 -0.213 0.000 1.360 326 F CB -0.401 38.222 39.000 -0.629 0.000 1.041 326 F HN 0.406 nan 8.300 nan 0.000 0.512 327 A N -1.833 120.817 122.820 -0.283 0.000 2.345 327 A HA 0.129 4.450 4.320 0.002 0.000 0.225 327 A C 0.392 178.092 177.584 0.193 0.000 1.243 327 A CA -0.101 51.870 52.037 -0.110 0.000 0.875 327 A CB -0.697 17.979 19.000 -0.540 0.000 0.929 327 A HN 0.605 nan 8.150 nan 0.000 0.502 328 W N 0.456 121.806 121.300 0.083 0.000 1.608 328 W HA 0.407 5.068 4.660 0.003 0.000 0.308 328 W C -0.784 175.840 176.519 0.175 0.000 0.925 328 W CA -0.692 56.769 57.345 0.193 0.000 1.614 328 W CB 0.122 29.751 29.460 0.283 0.000 1.796 328 W HN 0.120 nan 8.180 nan 0.000 0.407 329 L N 1.056 122.538 121.223 0.431 0.000 2.567 329 L HA 0.112 4.453 4.340 0.002 0.000 0.225 329 L C 1.140 178.242 176.870 0.387 0.000 1.119 329 L CA 0.361 55.419 54.840 0.364 0.000 0.871 329 L CB -0.023 42.192 42.059 0.261 0.000 1.036 329 L HN -0.014 nan 8.230 nan 0.000 0.459 330 E N 0.962 121.396 120.200 0.390 0.000 2.413 330 E HA 0.193 4.544 4.350 0.002 0.000 0.263 330 E C -0.614 176.215 176.600 0.381 0.000 1.015 330 E CA 0.074 56.628 56.400 0.258 0.000 0.916 330 E CB 0.168 30.019 29.700 0.252 0.000 0.947 330 E HN 0.322 nan 8.360 nan 0.000 0.440 331 H N -2.198 117.047 119.070 0.291 0.000 3.014 331 H HA 0.263 4.821 4.556 0.002 0.000 0.337 331 H C -0.309 175.181 175.328 0.270 0.000 1.320 331 H CA -0.951 55.276 56.048 0.299 0.000 1.128 331 H CB 0.431 30.337 29.762 0.240 0.000 1.862 331 H HN 0.607 nan 8.280 nan 0.000 0.536 332 H N 0.000 119.275 119.070 0.341 0.000 2.539 332 H HA 0.000 4.557 4.556 0.002 0.000 0.296 332 H CA 0.000 56.199 56.048 0.251 0.000 1.023 332 H CB 0.000 29.886 29.762 0.207 0.000 1.292 332 H HN 0.000 nan 8.280 nan 0.000 0.496