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 3cou_1_A DATA FIRST_RESID 3 DATA SEQUENCE GARRLELGEA LALGSGWRHV CHALLYAPDP GMLFGRIPLR YAILMQMRFD DATA SEQUENCE GRLGFPGGFV DTQDRSLEDG LNRELREELG EAAAAFRVER TDYRSSHVGS DATA SEQUENCE GPRVVAHFYA KRLTLEELLA VEAGATRAKD HGLEVLGLVR VPLYTLRDGV DATA SEQUENCE GGLPTFLENS FIGSAREQLL EALQDLGLLQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.890 174.900 -0.017 0.000 0.946 3 G CA 0.000 45.107 45.100 0.011 0.000 0.502 4 A N -0.426 122.379 122.820 -0.025 0.000 2.271 4 A HA 0.791 5.111 4.320 -0.000 0.000 0.288 4 A C 0.517 178.166 177.584 0.109 0.000 1.094 4 A CA -0.210 51.853 52.037 0.043 0.000 0.828 4 A CB 0.715 19.743 19.000 0.047 0.000 1.091 4 A HN 0.830 nan 8.150 nan 0.000 0.493 5 R N 0.597 121.172 120.500 0.124 0.000 2.357 5 R HA 0.301 4.641 4.340 -0.000 0.000 0.296 5 R C 0.131 176.515 176.300 0.139 0.000 1.052 5 R CA -0.437 55.732 56.100 0.114 0.000 0.988 5 R CB 0.501 30.834 30.300 0.054 0.000 1.025 5 R HN 0.787 nan 8.270 nan 0.000 0.469 6 R N 3.783 124.330 120.500 0.078 0.000 2.438 6 R HA 0.176 4.516 4.340 -0.000 0.000 0.287 6 R C -1.033 175.172 176.300 -0.158 0.000 1.077 6 R CA -0.270 55.692 56.100 -0.229 0.000 1.034 6 R CB 0.457 30.635 30.300 -0.202 0.000 0.993 6 R HN 0.364 nan 8.270 nan 0.000 0.459 7 L N 2.930 124.036 121.223 -0.194 0.000 2.354 7 L HA 0.341 4.681 4.340 -0.000 0.000 0.269 7 L C -0.090 176.747 176.870 -0.055 0.000 1.005 7 L CA -0.432 54.348 54.840 -0.100 0.000 0.819 7 L CB 1.943 43.948 42.059 -0.091 0.000 1.311 7 L HN 0.637 nan 8.230 nan 0.000 0.423 8 E N 0.998 121.183 120.200 -0.025 0.000 2.398 8 E HA -0.002 4.348 4.350 -0.000 0.000 0.263 8 E C 0.631 177.250 176.600 0.030 0.000 1.046 8 E CA -0.319 56.090 56.400 0.015 0.000 0.908 8 E CB 0.885 30.583 29.700 -0.004 0.000 0.963 8 E HN 0.412 nan 8.360 nan 0.000 0.431 9 L N 3.495 124.739 121.223 0.036 0.000 2.042 9 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 9 L C 1.968 178.806 176.870 -0.054 0.000 1.076 9 L CA 2.484 57.292 54.840 -0.052 0.000 0.749 9 L CB -0.975 40.871 42.059 -0.354 0.000 0.893 9 L HN 0.752 nan 8.230 nan 0.000 0.432 10 G N -1.344 107.422 108.800 -0.057 0.000 2.418 10 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.217 10 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.217 10 G C 1.506 176.386 174.900 -0.034 0.000 1.158 10 G CA 0.785 45.856 45.100 -0.049 0.000 0.771 10 G HN 0.552 nan 8.290 nan 0.000 0.545 11 E N 0.446 120.627 120.200 -0.033 0.000 2.051 11 E HA -0.054 4.296 4.350 -0.000 0.000 0.192 11 E C 2.813 179.377 176.600 -0.061 0.000 0.991 11 E CA 0.977 57.346 56.400 -0.051 0.000 0.799 11 E CB -0.255 29.411 29.700 -0.057 0.000 0.748 11 E HN 0.322 nan 8.360 nan 0.000 0.449 12 A N 1.055 123.867 122.820 -0.013 0.000 1.940 12 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 12 A C 2.168 179.850 177.584 0.164 0.000 1.176 12 A CA 1.167 53.234 52.037 0.049 0.000 0.631 12 A CB -0.606 18.526 19.000 0.220 0.000 0.814 12 A HN 0.334 nan 8.150 nan 0.000 0.446 13 L N -1.202 120.087 121.223 0.110 0.000 2.478 13 L HA -0.038 4.302 4.340 -0.000 0.000 0.223 13 L C 2.664 179.558 176.870 0.040 0.000 1.140 13 L CA 0.614 55.499 54.840 0.075 0.000 0.842 13 L CB -0.281 41.762 42.059 -0.026 0.000 0.953 13 L HN 0.443 nan 8.230 nan 0.000 0.452 14 A N -0.303 122.520 122.820 0.005 0.000 2.178 14 A HA 0.172 4.492 4.320 -0.000 0.000 0.211 14 A C 1.154 178.721 177.584 -0.028 0.000 1.157 14 A CA -0.170 51.858 52.037 -0.015 0.000 0.780 14 A CB -0.137 18.842 19.000 -0.034 0.000 0.828 14 A HN 0.206 nan 8.150 nan 0.000 0.476 15 L N 0.104 121.282 121.223 -0.074 0.000 2.499 15 L HA 0.206 4.546 4.340 -0.000 0.000 0.281 15 L C 1.369 178.263 176.870 0.040 0.000 1.234 15 L CA -0.118 54.604 54.840 -0.197 0.000 0.839 15 L CB 0.067 41.801 42.059 -0.542 0.000 1.104 15 L HN 0.343 nan 8.230 nan 0.000 0.500 16 G N -0.116 108.771 108.800 0.146 0.000 2.606 16 G HA2 0.166 4.125 3.960 -0.000 0.000 0.252 16 G HA3 0.166 4.125 3.960 -0.000 0.000 0.252 16 G C 0.974 176.076 174.900 0.336 0.000 1.206 16 G CA 0.101 45.356 45.100 0.259 0.000 0.861 16 G HN 0.816 nan 8.290 nan 0.000 0.561 17 S N -0.325 115.507 115.700 0.220 0.000 2.465 17 S HA -0.064 4.406 4.470 -0.000 0.000 0.241 17 S C 2.178 176.883 174.600 0.175 0.000 1.000 17 S CA 1.428 59.739 58.200 0.185 0.000 0.964 17 S CB -0.312 62.956 63.200 0.114 0.000 0.763 17 S HN 0.906 nan 8.310 nan 0.000 0.512 18 G N -0.392 108.511 108.800 0.172 0.000 2.572 18 G HA2 0.091 4.051 3.960 -0.000 0.000 0.216 18 G HA3 0.091 4.051 3.960 -0.000 0.000 0.216 18 G C -0.026 174.844 174.900 -0.050 0.000 1.133 18 G CA -0.464 44.657 45.100 0.035 0.000 0.791 18 G HN 0.552 nan 8.290 nan 0.000 0.538 19 W N 1.223 122.567 121.300 0.073 0.000 2.287 19 W HA 0.586 5.246 4.660 -0.000 0.000 0.313 19 W C 0.563 177.154 176.519 0.121 0.000 1.267 19 W CA -0.766 56.615 57.345 0.060 0.000 1.201 19 W CB 0.765 30.237 29.460 0.019 0.000 1.196 19 W HN -0.179 nan 8.180 nan 0.000 0.536 20 R N 2.343 123.010 120.500 0.278 0.000 2.407 20 R HA 0.385 4.725 4.340 -0.000 0.000 0.303 20 R C -1.129 175.403 176.300 0.387 0.000 0.981 20 R CA -1.156 55.165 56.100 0.369 0.000 0.905 20 R CB 1.188 31.658 30.300 0.284 0.000 1.099 20 R HN 0.419 nan 8.270 nan 0.000 0.459 21 H N 0.316 119.637 119.070 0.419 0.000 2.476 21 H HA 0.317 4.873 4.556 -0.000 0.000 0.328 21 H C -0.802 174.669 175.328 0.239 0.000 1.073 21 H CA -0.484 55.778 56.048 0.357 0.000 1.229 21 H CB 1.826 31.815 29.762 0.378 0.000 1.432 21 H HN 0.155 nan 8.280 nan 0.000 0.477 22 V N 3.974 123.946 119.914 0.097 0.000 2.628 22 V HA 0.494 4.614 4.120 -0.000 0.000 0.306 22 V C -0.828 175.233 176.094 -0.055 0.000 1.045 22 V CA -0.421 61.712 62.300 -0.279 0.000 0.905 22 V CB 1.033 32.395 31.823 -0.768 0.000 0.997 22 V HN 0.907 nan 8.190 nan 0.000 0.436 23 C N 6.401 125.577 119.300 -0.206 0.000 2.441 23 C HA 0.748 5.208 4.460 -0.000 0.000 0.318 23 C C -0.613 174.168 174.990 -0.349 0.000 1.222 23 C CA -0.666 58.327 59.018 -0.042 0.000 1.474 23 C CB 0.756 28.537 27.740 0.070 0.000 2.125 23 C HN 0.966 nan 8.230 nan 0.000 0.479 24 H N 0.684 119.925 119.070 0.285 0.000 2.865 24 H HA 0.781 5.337 4.556 -0.000 0.000 0.372 24 H C -0.521 174.880 175.328 0.122 0.000 1.173 24 H CA -0.383 55.822 56.048 0.262 0.000 1.147 24 H CB 2.165 32.174 29.762 0.411 0.000 1.805 24 H HN 0.782 nan 8.280 nan 0.000 0.553 25 A N 2.292 125.206 122.820 0.156 0.000 2.374 25 A HA 0.400 4.720 4.320 -0.000 0.000 0.305 25 A C -0.896 176.608 177.584 -0.133 0.000 1.053 25 A CA -0.722 51.240 52.037 -0.125 0.000 0.726 25 A CB 1.252 20.238 19.000 -0.024 0.000 1.229 25 A HN 0.618 nan 8.150 nan 0.000 0.431 26 L N 3.794 124.725 121.223 -0.487 0.000 2.278 26 L HA 0.534 4.874 4.340 -0.000 0.000 0.287 26 L C -1.187 175.678 176.870 -0.009 0.000 1.072 26 L CA -0.449 54.244 54.840 -0.244 0.000 0.819 26 L CB 0.163 41.997 42.059 -0.375 0.000 1.176 26 L HN 0.647 nan 8.230 nan 0.000 0.435 27 L N 6.802 128.092 121.223 0.113 0.000 2.295 27 L HA 0.506 4.845 4.340 -0.000 0.000 0.285 27 L C -0.758 176.206 176.870 0.156 0.000 1.035 27 L CA -0.709 54.164 54.840 0.055 0.000 0.806 27 L CB 1.083 43.145 42.059 0.004 0.000 1.214 27 L HN 0.608 nan 8.230 nan 0.000 0.426 28 Y N 1.861 122.118 120.300 -0.070 0.000 2.597 28 Y HA 0.892 5.442 4.550 -0.000 0.000 0.340 28 Y C -1.292 174.607 175.900 -0.001 0.000 1.097 28 Y CA -1.146 56.945 58.100 -0.016 0.000 1.037 28 Y CB 1.851 40.285 38.460 -0.043 0.000 1.305 28 Y HN 0.576 nan 8.280 nan 0.000 0.463 29 A N 2.656 125.481 122.820 0.008 0.000 2.520 29 A HA 0.791 5.111 4.320 -0.000 0.000 0.298 29 A C -3.296 174.421 177.584 0.221 0.000 1.051 29 A CA -2.140 49.874 52.037 -0.038 0.000 0.690 29 A CB 1.488 20.458 19.000 -0.051 0.000 1.281 29 A HN 0.499 nan 8.150 nan 0.000 0.402 30 P HA 0.270 nan 4.420 nan 0.000 0.268 30 P C -1.101 176.150 177.300 -0.082 0.000 1.204 30 P CA 0.405 63.486 63.100 -0.032 0.000 0.768 30 P CB 0.607 32.290 31.700 -0.029 0.000 0.842 31 D N 3.405 123.703 120.400 -0.171 0.000 2.542 31 D HA 0.201 4.841 4.640 -0.000 0.000 0.252 31 D C -1.934 174.291 176.300 -0.125 0.000 1.222 31 D CA -2.171 51.769 54.000 -0.100 0.000 0.895 31 D CB 1.571 42.340 40.800 -0.053 0.000 1.207 31 D HN 0.131 nan 8.370 nan 0.000 0.558 32 P HA 0.168 nan 4.420 nan 0.000 0.249 32 P C 0.791 178.050 177.300 -0.068 0.000 1.229 32 P CA -0.111 62.939 63.100 -0.083 0.000 0.788 32 P CB 0.297 31.960 31.700 -0.062 0.000 1.072 33 G N 1.230 109.993 108.800 -0.062 0.000 2.630 33 G HA2 0.303 4.263 3.960 -0.000 0.000 0.236 33 G HA3 0.303 4.263 3.960 -0.000 0.000 0.236 33 G C -0.018 174.838 174.900 -0.072 0.000 1.248 33 G CA -0.130 44.935 45.100 -0.059 0.000 0.844 33 G HN -0.032 nan 8.290 nan 0.000 0.588 34 M N 1.661 121.212 119.600 -0.081 0.000 2.142 34 M HA 0.227 4.707 4.480 -0.000 0.000 0.299 34 M C -0.617 175.587 176.300 -0.160 0.000 0.960 34 M CA -0.900 54.339 55.300 -0.102 0.000 0.920 34 M CB 1.430 33.992 32.600 -0.064 0.000 1.541 34 M HN 0.419 nan 8.290 nan 0.000 0.429 35 L N 4.994 126.050 121.223 -0.279 0.000 2.455 35 L HA 0.286 4.626 4.340 -0.000 0.000 0.272 35 L C -0.234 176.402 176.870 -0.389 0.000 1.174 35 L CA 0.953 55.487 54.840 -0.510 0.000 0.869 35 L CB -0.259 41.300 42.059 -0.834 0.000 1.130 35 L HN 0.662 nan 8.230 nan 0.000 0.474 36 F N 3.590 123.483 119.950 -0.095 0.000 3.100 36 F HA -0.186 4.341 4.527 -0.000 0.000 0.284 36 F C 1.615 177.380 175.800 -0.059 0.000 0.875 36 F CA 0.998 58.956 58.000 -0.070 0.000 1.039 36 F CB -2.414 36.540 39.000 -0.076 0.000 1.111 36 F HN 0.851 nan 8.300 nan 0.000 0.575 37 G N -0.057 108.774 108.800 0.051 0.000 2.180 37 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.263 37 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.263 37 G C 1.073 175.980 174.900 0.013 0.000 0.989 37 G CA 1.225 46.337 45.100 0.021 0.000 0.692 37 G HN 0.912 nan 8.290 nan 0.000 0.526 38 R N -1.635 118.871 120.500 0.010 0.000 2.637 38 R HA 0.429 4.769 4.340 -0.000 0.000 0.262 38 R C 0.648 176.934 176.300 -0.023 0.000 0.959 38 R CA -0.232 55.872 56.100 0.006 0.000 1.061 38 R CB 0.335 30.656 30.300 0.035 0.000 1.610 38 R HN 0.324 nan 8.270 nan 0.000 0.548 39 I N 4.502 125.025 120.570 -0.079 0.000 2.307 39 I HA 0.365 4.535 4.170 -0.000 0.000 0.289 39 I C -2.280 173.759 176.117 -0.129 0.000 1.021 39 I CA -2.810 58.413 61.300 -0.128 0.000 1.224 39 I CB 1.525 39.351 38.000 -0.291 0.000 1.376 39 I HN -0.180 nan 8.210 nan 0.000 0.470 40 P HA 0.084 nan 4.420 nan 0.000 0.267 40 P C 0.674 177.980 177.300 0.010 0.000 1.209 40 P CA 0.012 63.093 63.100 -0.033 0.000 0.763 40 P CB 0.928 32.620 31.700 -0.014 0.000 0.816 41 L N 2.562 123.779 121.223 -0.010 0.000 2.109 41 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 41 L C 1.664 178.554 176.870 0.033 0.000 1.086 41 L CA 0.837 55.711 54.840 0.057 0.000 0.760 41 L CB -0.419 41.647 42.059 0.012 0.000 0.910 41 L HN 0.453 nan 8.230 nan 0.000 0.437 42 R N -2.206 118.245 120.500 -0.082 0.000 1.242 42 R HA -0.245 4.095 4.340 -0.000 0.000 0.031 42 R C -0.482 175.454 176.300 -0.606 0.000 0.958 42 R CA 2.092 58.037 56.100 -0.259 0.000 1.982 42 R CB -1.532 28.741 30.300 -0.045 0.000 0.179 42 R HN 0.326 nan 8.270 nan 0.000 0.729 43 Y N -0.798 119.534 120.300 0.053 0.000 2.534 43 Y HA 0.683 5.233 4.550 -0.000 0.000 0.345 43 Y C -0.096 175.840 175.900 0.061 0.000 1.031 43 Y CA -0.439 57.711 58.100 0.082 0.000 1.022 43 Y CB 2.047 40.582 38.460 0.125 0.000 1.292 43 Y HN 0.367 nan 8.280 nan 0.000 0.459 44 A N 3.770 126.725 122.820 0.226 0.000 2.252 44 A HA 0.763 5.083 4.320 -0.000 0.000 0.309 44 A C -0.842 176.857 177.584 0.191 0.000 1.285 44 A CA -0.334 51.790 52.037 0.145 0.000 0.900 44 A CB -0.334 18.718 19.000 0.086 0.000 1.157 44 A HN 0.674 nan 8.150 nan 0.000 0.536 45 I N 3.448 124.105 120.570 0.144 0.000 2.436 45 I HA 0.293 4.463 4.170 -0.000 0.000 0.289 45 I C -0.691 175.511 176.117 0.141 0.000 1.010 45 I CA -0.362 61.037 61.300 0.165 0.000 1.098 45 I CB 1.829 39.906 38.000 0.128 0.000 1.266 45 I HN 0.492 nan 8.210 nan 0.000 0.434 46 L N 6.707 128.047 121.223 0.194 0.000 2.289 46 L HA 0.580 4.920 4.340 -0.000 0.000 0.285 46 L C -0.173 176.851 176.870 0.256 0.000 1.049 46 L CA -0.239 54.713 54.840 0.187 0.000 0.804 46 L CB 1.261 43.421 42.059 0.168 0.000 1.195 46 L HN 0.526 nan 8.230 nan 0.000 0.428 47 M N 2.332 122.029 119.600 0.161 0.000 2.761 47 M HA 0.469 4.949 4.480 -0.000 0.000 0.305 47 M C -0.943 175.404 176.300 0.079 0.000 1.235 47 M CA -0.791 54.553 55.300 0.075 0.000 0.850 47 M CB 2.418 35.022 32.600 0.006 0.000 1.744 47 M HN 0.386 nan 8.290 nan 0.000 0.480 48 Q N 1.781 121.598 119.800 0.029 0.000 2.321 48 Q HA 0.515 4.855 4.340 -0.000 0.000 0.270 48 Q C -1.317 174.674 176.000 -0.015 0.000 1.032 48 Q CA -0.597 55.235 55.803 0.049 0.000 0.784 48 Q CB 1.952 30.748 28.738 0.097 0.000 1.264 48 Q HN 0.615 nan 8.270 nan 0.000 0.448 49 M N 3.438 123.032 119.600 -0.010 0.000 2.227 49 M HA 0.322 4.802 4.480 -0.000 0.000 0.349 49 M C -1.048 175.234 176.300 -0.031 0.000 1.443 49 M CA 0.631 55.896 55.300 -0.058 0.000 1.110 49 M CB 0.342 32.913 32.600 -0.048 0.000 1.773 49 M HN 0.609 nan 8.290 nan 0.000 0.463 50 R N 4.128 124.574 120.500 -0.090 0.000 2.549 50 R HA 0.374 4.714 4.340 -0.000 0.000 0.267 50 R C 0.828 177.050 176.300 -0.130 0.000 1.045 50 R CA -0.339 55.712 56.100 -0.082 0.000 1.115 50 R CB 0.167 30.352 30.300 -0.191 0.000 1.121 50 R HN 0.832 nan 8.270 nan 0.000 0.543 51 F N 0.439 120.384 119.950 -0.009 0.000 2.236 51 F HA -0.204 4.323 4.527 -0.000 0.000 0.302 51 F C 1.107 176.895 175.800 -0.021 0.000 1.073 51 F CA 1.247 59.238 58.000 -0.016 0.000 1.336 51 F CB -0.423 38.575 39.000 -0.004 0.000 1.040 51 F HN 0.516 nan 8.300 nan 0.000 0.507 52 D N -0.653 119.252 120.400 -0.826 0.000 2.328 52 D HA 0.193 4.832 4.640 -0.000 0.000 0.226 52 D C 1.820 177.959 176.300 -0.269 0.000 1.066 52 D CA 0.479 54.187 54.000 -0.487 0.000 0.861 52 D CB -0.250 40.188 40.800 -0.603 0.000 0.912 52 D HN 0.544 nan 8.370 nan 0.000 0.521 53 G N 0.168 108.831 108.800 -0.228 0.000 2.141 53 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.242 53 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.242 53 G C 0.128 174.897 174.900 -0.219 0.000 0.982 53 G CA -0.227 44.768 45.100 -0.176 0.000 0.662 53 G HN 0.453 nan 8.290 nan 0.000 0.527 54 R N -0.583 119.764 120.500 -0.256 0.000 2.664 54 R HA 0.686 5.026 4.340 -0.000 0.000 0.286 54 R C 0.304 176.423 176.300 -0.301 0.000 0.967 54 R CA -0.872 55.055 56.100 -0.288 0.000 0.933 54 R CB 1.318 31.474 30.300 -0.241 0.000 1.146 54 R HN 0.172 nan 8.270 nan 0.000 0.468 55 L N 1.445 122.412 121.223 -0.427 0.000 2.349 55 L HA 0.492 4.832 4.340 -0.000 0.000 0.275 55 L C 0.810 177.531 176.870 -0.250 0.000 1.115 55 L CA 0.010 54.617 54.840 -0.388 0.000 0.820 55 L CB 1.269 42.931 42.059 -0.662 0.000 1.135 55 L HN 0.824 nan 8.230 nan 0.000 0.445 56 G N 1.621 110.293 108.800 -0.213 0.000 2.815 56 G HA2 0.592 4.551 3.960 -0.000 0.000 0.305 56 G HA3 0.592 4.551 3.960 -0.000 0.000 0.305 56 G C -1.675 173.030 174.900 -0.325 0.000 1.277 56 G CA -0.537 44.408 45.100 -0.257 0.000 0.795 56 G HN 0.201 nan 8.290 nan 0.000 0.528 57 F N 1.347 121.337 119.950 0.067 0.000 2.470 57 F HA 0.547 5.074 4.527 -0.000 0.000 0.329 57 F C -1.697 174.238 175.800 0.224 0.000 1.072 57 F CA -2.119 55.991 58.000 0.183 0.000 0.989 57 F CB 1.937 41.135 39.000 0.330 0.000 1.193 57 F HN 0.081 nan 8.300 nan 0.000 0.481 58 P HA 0.434 nan 4.420 nan 0.000 0.272 58 P C 0.019 177.559 177.300 0.400 0.000 1.223 58 P CA 0.143 63.456 63.100 0.355 0.000 0.784 58 P CB 1.169 33.033 31.700 0.272 0.000 0.923 59 G N -0.345 108.641 108.800 0.311 0.000 2.291 59 G HA2 0.482 4.442 3.960 -0.000 0.000 0.249 59 G HA3 0.482 4.442 3.960 -0.000 0.000 0.249 59 G C -0.699 174.249 174.900 0.079 0.000 1.340 59 G CA 0.298 45.477 45.100 0.132 0.000 1.017 59 G HN 0.872 nan 8.290 nan 0.000 0.470 60 G N -1.932 106.785 108.800 -0.138 0.000 2.344 60 G HA2 0.552 4.512 3.960 -0.000 0.000 0.282 60 G HA3 0.552 4.512 3.960 -0.000 0.000 0.282 60 G C -1.539 173.271 174.900 -0.150 0.000 1.281 60 G CA -0.393 44.660 45.100 -0.078 0.000 0.877 60 G HN 1.004 nan 8.290 nan 0.000 0.494 61 F N 0.759 120.749 119.950 0.067 0.000 2.412 61 F HA 0.485 5.011 4.527 -0.000 0.000 0.348 61 F C 1.224 177.072 175.800 0.081 0.000 1.102 61 F CA -0.212 57.843 58.000 0.092 0.000 1.196 61 F CB 1.654 40.714 39.000 0.101 0.000 1.144 61 F HN 0.184 nan 8.300 nan 0.000 0.541 62 V N 3.717 123.804 119.914 0.289 0.000 2.655 62 V HA 0.043 4.163 4.120 -0.000 0.000 0.300 62 V C -0.010 176.206 176.094 0.204 0.000 1.044 62 V CA -0.214 62.204 62.300 0.197 0.000 1.095 62 V CB 0.575 32.508 31.823 0.184 0.000 0.952 62 V HN 0.769 nan 8.190 nan 0.000 0.485 63 D N 2.083 122.557 120.400 0.124 0.000 2.592 63 D HA 0.279 4.919 4.640 -0.000 0.000 0.259 63 D C 1.102 177.440 176.300 0.064 0.000 1.144 63 D CA 0.021 54.078 54.000 0.094 0.000 1.080 63 D CB 0.794 41.636 40.800 0.070 0.000 1.225 63 D HN 0.493 nan 8.370 nan 0.000 0.619 64 T N -3.357 111.227 114.554 0.049 0.000 3.072 64 T HA -0.080 4.270 4.350 -0.000 0.000 0.266 64 T C 1.116 175.829 174.700 0.022 0.000 1.127 64 T CA 0.868 62.990 62.100 0.036 0.000 1.107 64 T CB -0.358 68.528 68.868 0.030 0.000 0.910 64 T HN 0.471 nan 8.240 nan 0.000 0.513 65 Q N 0.542 120.354 119.800 0.019 0.000 2.247 65 Q HA 0.151 4.491 4.340 -0.000 0.000 0.211 65 Q C -0.548 175.454 176.000 0.004 0.000 0.861 65 Q CA -0.322 55.487 55.803 0.009 0.000 0.949 65 Q CB 0.524 29.267 28.738 0.008 0.000 1.115 65 Q HN 0.494 nan 8.270 nan 0.000 0.507 66 D N 1.011 121.416 120.400 0.007 0.000 2.348 66 D HA 0.035 4.675 4.640 -0.000 0.000 0.253 66 D C 0.892 177.182 176.300 -0.017 0.000 1.161 66 D CA 0.061 54.059 54.000 -0.004 0.000 0.876 66 D CB 0.987 41.788 40.800 0.002 0.000 1.160 66 D HN -0.033 nan 8.370 nan 0.000 0.459 67 R N 0.773 121.260 120.500 -0.023 0.000 2.276 67 R HA 0.009 4.349 4.340 -0.000 0.000 0.203 67 R C 0.568 176.842 176.300 -0.043 0.000 1.017 67 R CA 0.278 56.361 56.100 -0.029 0.000 1.010 67 R CB -0.175 30.110 30.300 -0.025 0.000 0.900 67 R HN 0.500 nan 8.270 nan 0.000 0.469 68 S N -1.941 113.729 115.700 -0.050 0.000 2.547 68 S HA 0.275 4.745 4.470 -0.000 0.000 0.270 68 S C 0.804 175.362 174.600 -0.070 0.000 1.150 68 S CA -0.890 57.271 58.200 -0.065 0.000 0.850 68 S CB 1.059 64.227 63.200 -0.055 0.000 1.118 68 S HN -0.041 nan 8.310 nan 0.000 0.461 69 L N 0.745 121.912 121.223 -0.092 0.000 2.043 69 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 69 L C 2.464 179.290 176.870 -0.073 0.000 1.075 69 L CA 1.871 56.667 54.840 -0.073 0.000 0.752 69 L CB -0.665 41.336 42.059 -0.096 0.000 0.891 69 L HN 0.754 nan 8.230 nan 0.000 0.432 70 E N -0.184 119.970 120.200 -0.077 0.000 2.106 70 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 70 E C 1.816 178.350 176.600 -0.110 0.000 0.984 70 E CA 0.959 57.278 56.400 -0.134 0.000 0.806 70 E CB -0.152 29.506 29.700 -0.070 0.000 0.750 70 E HN 0.371 nan 8.360 nan 0.000 0.458 71 D N -0.257 120.100 120.400 -0.072 0.000 2.097 71 D HA -0.106 4.534 4.640 -0.000 0.000 0.195 71 D C 2.001 178.269 176.300 -0.053 0.000 0.989 71 D CA 1.499 55.465 54.000 -0.057 0.000 0.827 71 D CB -0.737 40.038 40.800 -0.041 0.000 0.966 71 D HN 0.296 nan 8.370 nan 0.000 0.456 72 G N 0.887 109.662 108.800 -0.042 0.000 2.446 72 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 72 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 72 G C 1.589 176.463 174.900 -0.043 0.000 1.168 72 G CA 0.890 45.978 45.100 -0.019 0.000 0.771 72 G HN 0.256 nan 8.290 nan 0.000 0.551 73 L N 1.374 122.538 121.223 -0.098 0.000 1.989 73 L HA -0.083 4.257 4.340 -0.000 0.000 0.211 73 L C 2.356 179.162 176.870 -0.107 0.000 1.071 73 L CA 2.168 56.921 54.840 -0.145 0.000 0.749 73 L CB -0.796 41.065 42.059 -0.329 0.000 0.890 73 L HN 0.150 nan 8.230 nan 0.000 0.431 74 N N -0.351 118.280 118.700 -0.115 0.000 2.166 74 N HA -0.227 4.513 4.740 -0.000 0.000 0.186 74 N C 2.019 177.480 175.510 -0.081 0.000 1.019 74 N CA 1.437 54.425 53.050 -0.103 0.000 0.856 74 N CB -0.336 38.084 38.487 -0.111 0.000 0.993 74 N HN 0.426 nan 8.380 nan 0.000 0.426 75 R N 1.388 121.854 120.500 -0.056 0.000 2.073 75 R HA -0.092 4.248 4.340 -0.000 0.000 0.234 75 R C 1.677 177.970 176.300 -0.012 0.000 1.134 75 R CA 1.208 57.289 56.100 -0.033 0.000 0.952 75 R CB 0.092 30.382 30.300 -0.016 0.000 0.850 75 R HN 0.143 nan 8.270 nan 0.000 0.433 76 E N 0.710 120.910 120.200 0.000 0.000 2.077 76 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 76 E C 2.141 178.763 176.600 0.038 0.000 0.989 76 E CA 1.019 57.438 56.400 0.031 0.000 0.800 76 E CB -0.167 29.554 29.700 0.034 0.000 0.746 76 E HN 0.434 nan 8.360 nan 0.000 0.452 77 L N 0.264 121.497 121.223 0.017 0.000 2.083 77 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 77 L C 2.611 179.490 176.870 0.015 0.000 1.083 77 L CA 1.142 56.005 54.840 0.039 0.000 0.752 77 L CB -0.228 41.849 42.059 0.030 0.000 0.899 77 L HN 0.036 nan 8.230 nan 0.000 0.433 78 R N -0.245 120.238 120.500 -0.029 0.000 2.093 78 R HA -0.105 4.235 4.340 -0.000 0.000 0.224 78 R C 2.122 178.421 176.300 -0.002 0.000 1.101 78 R CA 0.917 56.991 56.100 -0.043 0.000 0.979 78 R CB -0.102 30.152 30.300 -0.077 0.000 0.877 78 R HN 0.400 nan 8.270 nan 0.000 0.441 79 E N 0.439 120.649 120.200 0.016 0.000 2.110 79 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 79 E C 1.827 178.463 176.600 0.060 0.000 0.988 79 E CA 1.212 57.633 56.400 0.037 0.000 0.804 79 E CB 0.089 29.814 29.700 0.043 0.000 0.745 79 E HN 0.379 nan 8.360 nan 0.000 0.458 80 E N 0.431 120.677 120.200 0.076 0.000 2.086 80 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 80 E C 1.748 178.411 176.600 0.105 0.000 0.975 80 E CA 0.592 57.056 56.400 0.107 0.000 0.813 80 E CB 0.251 30.031 29.700 0.133 0.000 0.768 80 E HN 0.171 nan 8.360 nan 0.000 0.457 81 L N -0.526 120.748 121.223 0.085 0.000 2.609 81 L HA 0.377 4.717 4.340 -0.000 0.000 0.230 81 L C 1.037 177.937 176.870 0.050 0.000 1.087 81 L CA 0.077 54.966 54.840 0.082 0.000 0.874 81 L CB 0.707 42.830 42.059 0.106 0.000 1.114 81 L HN 0.341 nan 8.230 nan 0.000 0.488 82 G N 1.606 110.424 108.800 0.030 0.000 2.660 82 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.215 82 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.215 82 G C 0.520 175.412 174.900 -0.014 0.000 1.345 82 G CA 0.125 45.232 45.100 0.012 0.000 0.877 82 G HN 0.435 nan 8.290 nan 0.000 0.549 83 E N -0.153 120.038 120.200 -0.015 0.000 2.268 83 E HA 0.200 4.549 4.350 -0.000 0.000 0.195 83 E C 2.423 178.998 176.600 -0.042 0.000 0.995 83 E CA 1.694 58.074 56.400 -0.034 0.000 0.836 83 E CB -0.188 29.499 29.700 -0.021 0.000 0.763 83 E HN 1.335 nan 8.360 nan 0.000 0.491 84 A N 1.487 124.300 122.820 -0.012 0.000 2.070 84 A HA 0.079 4.399 4.320 -0.000 0.000 0.220 84 A C 2.391 179.968 177.584 -0.012 0.000 1.159 84 A CA 1.265 53.312 52.037 0.016 0.000 0.656 84 A CB -0.505 18.531 19.000 0.060 0.000 0.800 84 A HN 0.428 nan 8.150 nan 0.000 0.453 85 A N -0.531 122.223 122.820 -0.109 0.000 2.119 85 A HA 0.363 4.683 4.320 -0.000 0.000 0.217 85 A C 2.143 179.297 177.584 -0.716 0.000 1.153 85 A CA 1.250 53.035 52.037 -0.420 0.000 0.692 85 A CB -0.542 18.326 19.000 -0.220 0.000 0.799 85 A HN 0.936 nan 8.150 nan 0.000 0.458 86 A N -0.474 122.138 122.820 -0.347 0.000 2.206 86 A HA 0.407 4.727 4.320 -0.000 0.000 0.211 86 A C 2.103 179.547 177.584 -0.233 0.000 1.158 86 A CA 1.092 52.963 52.037 -0.277 0.000 0.761 86 A CB -0.558 18.355 19.000 -0.144 0.000 0.801 86 A HN 0.855 nan 8.150 nan 0.000 0.473 87 A N -0.420 122.283 122.820 -0.195 0.000 2.121 87 A HA 0.348 4.668 4.320 -0.000 0.000 0.218 87 A C 0.654 178.277 177.584 0.065 0.000 1.154 87 A CA 1.006 53.034 52.037 -0.015 0.000 0.679 87 A CB -0.529 18.545 19.000 0.122 0.000 0.795 87 A HN 0.961 nan 8.150 nan 0.000 0.458 88 F N -3.951 115.988 119.950 -0.019 0.000 2.664 88 F HA 0.804 5.331 4.527 -0.000 0.000 0.317 88 F C -0.579 175.203 175.800 -0.029 0.000 1.108 88 F CA -1.676 56.309 58.000 -0.025 0.000 0.957 88 F CB 1.206 40.188 39.000 -0.030 0.000 1.365 88 F HN -0.247 nan 8.300 nan 0.000 0.475 89 R N 1.387 122.003 120.500 0.194 0.000 2.532 89 R HA 0.607 4.947 4.340 -0.000 0.000 0.297 89 R C -1.728 174.669 176.300 0.160 0.000 0.984 89 R CA -1.049 55.100 56.100 0.082 0.000 0.884 89 R CB 2.562 32.869 30.300 0.012 0.000 1.182 89 R HN 0.643 nan 8.270 nan 0.000 0.442 90 V N 3.919 123.907 119.914 0.124 0.000 2.508 90 V HA 0.128 4.248 4.120 -0.000 0.000 0.281 90 V C 0.498 176.592 176.094 -0.001 0.000 1.041 90 V CA 0.113 62.444 62.300 0.052 0.000 1.016 90 V CB 0.946 32.733 31.823 -0.061 0.000 0.984 90 V HN 0.644 nan 8.190 nan 0.000 0.478 91 E N 3.083 123.323 120.200 0.067 0.000 2.334 91 E HA 0.410 4.760 4.350 -0.000 0.000 0.256 91 E C 0.697 177.416 176.600 0.199 0.000 0.958 91 E CA -1.093 55.358 56.400 0.085 0.000 0.821 91 E CB 1.365 31.102 29.700 0.062 0.000 1.269 91 E HN 0.405 nan 8.360 nan 0.000 0.413 92 R N 0.462 121.057 120.500 0.158 0.000 2.152 92 R HA -0.106 4.234 4.340 -0.000 0.000 0.232 92 R C 1.824 178.215 176.300 0.151 0.000 1.117 92 R CA 2.398 58.602 56.100 0.172 0.000 0.981 92 R CB -0.989 29.340 30.300 0.050 0.000 0.870 92 R HN 0.668 nan 8.270 nan 0.000 0.451 93 T N -2.230 112.390 114.554 0.111 0.000 2.977 93 T HA -0.071 4.278 4.350 -0.000 0.000 0.271 93 T C 0.906 175.666 174.700 0.100 0.000 1.105 93 T CA 1.336 63.489 62.100 0.088 0.000 1.116 93 T CB -0.184 68.719 68.868 0.057 0.000 0.878 93 T HN 0.177 nan 8.240 nan 0.000 0.509 94 D N -0.070 120.423 120.400 0.154 0.000 2.349 94 D HA 0.091 4.731 4.640 -0.000 0.000 0.215 94 D C 0.236 176.589 176.300 0.088 0.000 1.016 94 D CA -0.106 53.981 54.000 0.146 0.000 0.870 94 D CB -0.289 40.629 40.800 0.197 0.000 0.917 94 D HN 0.550 nan 8.370 nan 0.000 0.524 95 Y N 2.168 122.400 120.300 -0.114 0.000 2.620 95 Y HA -0.022 4.528 4.550 -0.000 0.000 0.330 95 Y C 1.119 176.835 175.900 -0.307 0.000 1.186 95 Y CA 0.377 58.144 58.100 -0.555 0.000 1.467 95 Y CB 0.571 38.764 38.460 -0.445 0.000 1.262 95 Y HN -0.319 nan 8.280 nan 0.000 0.550 96 R N 2.436 122.286 120.500 -1.084 0.000 2.243 96 R HA 0.236 4.576 4.340 -0.000 0.000 0.193 96 R C -0.462 175.323 176.300 -0.858 0.000 0.933 96 R CA 0.891 56.579 56.100 -0.686 0.000 1.105 96 R CB -0.306 29.842 30.300 -0.254 0.000 1.169 96 R HN 0.712 nan 8.270 nan 0.000 0.599 97 S N -1.099 113.973 115.700 -1.046 0.000 2.595 97 S HA 0.606 5.076 4.470 -0.000 0.000 0.270 97 S C -1.087 173.421 174.600 -0.155 0.000 1.145 97 S CA -0.797 57.123 58.200 -0.466 0.000 0.825 97 S CB 2.219 65.334 63.200 -0.141 0.000 1.107 97 S HN -0.064 nan 8.310 nan 0.000 0.461 98 S N 1.141 116.800 115.700 -0.068 0.000 2.538 98 S HA 0.723 5.193 4.470 -0.000 0.000 0.288 98 S C -1.507 172.895 174.600 -0.329 0.000 1.108 98 S CA -0.739 57.450 58.200 -0.018 0.000 0.971 98 S CB 0.974 64.278 63.200 0.174 0.000 1.041 98 S HN 0.715 nan 8.310 nan 0.000 0.483 99 H N 0.464 119.509 119.070 -0.040 0.000 2.851 99 H HA 0.542 5.098 4.556 -0.000 0.000 0.372 99 H C -1.340 173.973 175.328 -0.025 0.000 1.158 99 H CA -0.586 55.444 56.048 -0.030 0.000 1.159 99 H CB 1.917 31.664 29.762 -0.025 0.000 1.757 99 H HN 0.320 nan 8.280 nan 0.000 0.546 100 V N 1.894 121.882 119.914 0.123 0.000 2.487 100 V HA 0.424 4.544 4.120 -0.000 0.000 0.298 100 V C 0.720 176.899 176.094 0.141 0.000 1.028 100 V CA -0.649 61.734 62.300 0.138 0.000 0.860 100 V CB 1.608 33.500 31.823 0.115 0.000 0.991 100 V HN 0.941 nan 8.190 nan 0.000 0.427 101 G N 2.859 111.740 108.800 0.136 0.000 2.537 101 G HA2 0.502 4.462 3.960 -0.000 0.000 0.297 101 G HA3 0.502 4.462 3.960 -0.000 0.000 0.297 101 G C -0.042 174.921 174.900 0.104 0.000 1.310 101 G CA -0.417 44.741 45.100 0.096 0.000 1.027 101 G HN 0.620 nan 8.290 nan 0.000 0.505 102 S N -1.251 114.491 115.700 0.070 0.000 2.617 102 S HA 0.619 5.089 4.470 -0.000 0.000 0.269 102 S C 0.956 175.583 174.600 0.045 0.000 1.292 102 S CA 0.710 58.946 58.200 0.061 0.000 1.010 102 S CB 0.912 64.136 63.200 0.040 0.000 0.944 102 S HN 1.889 nan 8.310 nan 0.000 0.536 103 G N 2.280 111.096 108.800 0.027 0.000 2.662 103 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.236 103 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.236 103 G C -2.714 172.161 174.900 -0.043 0.000 1.212 103 G CA -0.762 44.337 45.100 -0.002 0.000 0.968 103 G HN 0.675 nan 8.290 nan 0.000 0.576 104 P HA 0.384 nan 4.420 nan 0.000 0.266 104 P C -0.006 177.163 177.300 -0.217 0.000 1.193 104 P CA 0.050 63.086 63.100 -0.107 0.000 0.770 104 P CB 0.162 31.843 31.700 -0.032 0.000 0.836 105 R N 1.262 121.476 120.500 -0.476 0.000 2.605 105 R HA 0.287 4.627 4.340 -0.000 0.000 0.271 105 R C -0.775 175.295 176.300 -0.384 0.000 1.418 105 R CA -0.090 55.366 56.100 -1.073 0.000 1.102 105 R CB -0.347 29.043 30.300 -1.518 0.000 1.131 105 R HN 0.218 nan 8.270 nan 0.000 0.554 106 V N 2.753 122.696 119.914 0.049 0.000 2.733 106 V HA 0.246 4.366 4.120 -0.000 0.000 0.306 106 V C -0.651 175.643 176.094 0.333 0.000 1.084 106 V CA -0.920 61.541 62.300 0.268 0.000 0.905 106 V CB 2.335 34.313 31.823 0.259 0.000 1.010 106 V HN 0.300 nan 8.190 nan 0.000 0.424 107 V N 4.425 124.438 119.914 0.165 0.000 2.513 107 V HA 0.931 5.051 4.120 -0.000 0.000 0.299 107 V C 0.150 176.138 176.094 -0.176 0.000 1.035 107 V CA -0.108 62.157 62.300 -0.058 0.000 0.889 107 V CB 1.685 33.353 31.823 -0.258 0.000 0.988 107 V HN 1.168 nan 8.190 nan 0.000 0.440 108 A N 6.286 129.024 122.820 -0.136 0.000 2.273 108 A HA 0.707 5.027 4.320 -0.000 0.000 0.315 108 A C -0.464 177.097 177.584 -0.037 0.000 1.256 108 A CA -0.551 51.476 52.037 -0.018 0.000 0.851 108 A CB 0.277 19.358 19.000 0.134 0.000 1.172 108 A HN 0.979 nan 8.150 nan 0.000 0.508 109 H N 1.553 120.798 119.070 0.292 0.000 2.473 109 H HA 0.472 5.027 4.556 -0.000 0.000 0.327 109 H C -1.550 174.019 175.328 0.401 0.000 1.105 109 H CA -0.119 56.135 56.048 0.342 0.000 1.280 109 H CB 1.717 31.738 29.762 0.431 0.000 1.450 109 H HN 0.597 nan 8.280 nan 0.000 0.492 110 F N 2.896 122.924 119.950 0.130 0.000 2.520 110 F HA 0.383 4.909 4.527 -0.000 0.000 0.322 110 F C -1.478 174.219 175.800 -0.171 0.000 1.103 110 F CA -0.865 57.174 58.000 0.064 0.000 0.926 110 F CB 1.006 39.988 39.000 -0.031 0.000 1.154 110 F HN 0.387 nan 8.300 nan 0.000 0.453 111 Y N 2.765 122.577 120.300 -0.814 0.000 2.545 111 Y HA 0.774 5.324 4.550 -0.000 0.000 0.348 111 Y C -0.521 174.861 175.900 -0.863 0.000 1.002 111 Y CA -1.328 56.417 58.100 -0.590 0.000 1.039 111 Y CB 2.194 40.507 38.460 -0.245 0.000 1.271 111 Y HN 0.731 nan 8.280 nan 0.000 0.467 112 A N 2.322 124.955 122.820 -0.311 0.000 2.374 112 A HA 0.767 5.087 4.320 -0.000 0.000 0.305 112 A C -1.531 176.048 177.584 -0.010 0.000 1.053 112 A CA -0.832 51.077 52.037 -0.213 0.000 0.726 112 A CB 1.496 20.379 19.000 -0.195 0.000 1.229 112 A HN 0.553 nan 8.150 nan 0.000 0.431 113 K N 1.849 122.260 120.400 0.019 0.000 2.463 113 K HA 0.406 4.726 4.320 -0.000 0.000 0.255 113 K C -0.509 175.966 176.600 -0.210 0.000 0.942 113 K CA -0.404 55.849 56.287 -0.057 0.000 0.814 113 K CB 1.100 33.536 32.500 -0.107 0.000 1.122 113 K HN 0.704 nan 8.250 nan 0.000 0.425 114 R N 5.344 125.659 120.500 -0.309 0.000 2.401 114 R HA 0.295 4.634 4.340 -0.000 0.000 0.299 114 R C -0.647 175.366 176.300 -0.479 0.000 1.064 114 R CA -0.130 55.568 56.100 -0.670 0.000 1.000 114 R CB 0.248 30.284 30.300 -0.440 0.000 0.973 114 R HN 0.648 nan 8.270 nan 0.000 0.438 115 L N 2.479 123.389 121.223 -0.521 0.000 2.313 115 L HA 0.451 4.791 4.340 -0.000 0.000 0.268 115 L C 0.661 177.384 176.870 -0.244 0.000 1.010 115 L CA -1.160 53.456 54.840 -0.374 0.000 0.814 115 L CB 1.946 43.763 42.059 -0.403 0.000 1.304 115 L HN 0.723 nan 8.230 nan 0.000 0.441 116 T N -1.762 112.701 114.554 -0.152 0.000 2.868 116 T HA 0.144 4.494 4.350 -0.000 0.000 0.292 116 T C 0.833 175.488 174.700 -0.075 0.000 1.028 116 T CA -0.552 61.494 62.100 -0.091 0.000 1.059 116 T CB 1.101 69.938 68.868 -0.052 0.000 0.991 116 T HN 0.450 nan 8.240 nan 0.000 0.531 117 L N 0.694 121.888 121.223 -0.048 0.000 2.083 117 L HA 0.013 4.353 4.340 -0.000 0.000 0.209 117 L C 2.601 179.460 176.870 -0.018 0.000 1.083 117 L CA 1.714 56.536 54.840 -0.029 0.000 0.752 117 L CB -1.064 40.982 42.059 -0.022 0.000 0.899 117 L HN 0.742 nan 8.230 nan 0.000 0.433 118 E N -0.055 120.136 120.200 -0.016 0.000 2.077 118 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 118 E C 2.077 178.682 176.600 0.008 0.000 0.989 118 E CA 1.479 57.878 56.400 -0.003 0.000 0.800 118 E CB -0.059 29.641 29.700 -0.001 0.000 0.746 118 E HN 0.653 nan 8.360 nan 0.000 0.452 119 E N 0.664 120.864 120.200 0.001 0.000 2.077 119 E HA -0.163 4.186 4.350 -0.000 0.000 0.193 119 E C 2.293 178.910 176.600 0.028 0.000 0.989 119 E CA 0.649 57.065 56.400 0.026 0.000 0.800 119 E CB -0.142 29.558 29.700 -0.001 0.000 0.746 119 E HN 0.120 nan 8.360 nan 0.000 0.452 120 L N 0.818 122.030 121.223 -0.018 0.000 2.017 120 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 120 L C 2.225 179.112 176.870 0.028 0.000 1.073 120 L CA 1.154 55.991 54.840 -0.004 0.000 0.745 120 L CB -0.078 41.968 42.059 -0.022 0.000 0.894 120 L HN 0.153 nan 8.230 nan 0.000 0.432 121 L N -0.611 120.624 121.223 0.020 0.000 2.083 121 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 121 L C 2.785 179.673 176.870 0.030 0.000 1.083 121 L CA 1.118 55.971 54.840 0.023 0.000 0.752 121 L CB -0.826 41.241 42.059 0.014 0.000 0.899 121 L HN 0.381 nan 8.230 nan 0.000 0.433 122 A N -0.258 122.585 122.820 0.038 0.000 1.883 122 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 122 A C 2.334 179.953 177.584 0.057 0.000 1.186 122 A CA 1.879 53.943 52.037 0.045 0.000 0.624 122 A CB -0.871 18.162 19.000 0.054 0.000 0.822 122 A HN 0.184 nan 8.150 nan 0.000 0.444 123 V N 0.180 120.146 119.914 0.087 0.000 2.252 123 V HA -0.330 3.790 4.120 -0.000 0.000 0.249 123 V C 2.450 178.583 176.094 0.065 0.000 1.056 123 V CA 2.487 64.848 62.300 0.102 0.000 1.022 123 V CB -0.989 30.928 31.823 0.157 0.000 0.641 123 V HN 0.660 nan 8.190 nan 0.000 0.445 124 E N 0.156 120.388 120.200 0.054 0.000 2.085 124 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 124 E C 2.274 178.881 176.600 0.011 0.000 0.994 124 E CA 1.362 57.782 56.400 0.034 0.000 0.801 124 E CB -0.367 29.352 29.700 0.033 0.000 0.743 124 E HN 0.613 nan 8.360 nan 0.000 0.453 125 A N 0.742 123.571 122.820 0.014 0.000 2.015 125 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 125 A C 2.246 179.824 177.584 -0.010 0.000 1.163 125 A CA 1.558 53.595 52.037 0.001 0.000 0.646 125 A CB -0.435 18.570 19.000 0.008 0.000 0.806 125 A HN 0.341 nan 8.150 nan 0.000 0.448 126 G N -1.820 106.979 108.800 -0.002 0.000 3.020 126 G HA2 0.329 4.289 3.960 -0.000 0.000 0.217 126 G HA3 0.329 4.289 3.960 -0.000 0.000 0.217 126 G C 1.316 176.202 174.900 -0.022 0.000 1.144 126 G CA 0.853 45.949 45.100 -0.007 0.000 0.760 126 G HN 0.634 nan 8.290 nan 0.000 0.548 127 A N 1.085 123.884 122.820 -0.035 0.000 2.066 127 A HA 0.027 4.347 4.320 -0.000 0.000 0.218 127 A C 2.555 180.053 177.584 -0.144 0.000 1.157 127 A CA 2.188 54.202 52.037 -0.039 0.000 0.670 127 A CB -0.751 18.246 19.000 -0.005 0.000 0.804 127 A HN 0.441 nan 8.150 nan 0.000 0.453 128 T N -1.337 113.060 114.554 -0.262 0.000 2.962 128 T HA -0.142 4.208 4.350 -0.000 0.000 0.270 128 T C 1.609 176.214 174.700 -0.158 0.000 1.088 128 T CA 1.258 63.047 62.100 -0.518 0.000 1.127 128 T CB -0.330 68.335 68.868 -0.337 0.000 0.883 128 T HN 0.682 nan 8.240 nan 0.000 0.493 129 R N 0.961 121.432 120.500 -0.048 0.000 2.393 129 R HA 0.626 4.965 4.340 -0.000 0.000 0.244 129 R C 0.727 177.054 176.300 0.045 0.000 0.920 129 R CA -0.137 55.976 56.100 0.021 0.000 1.076 129 R CB -0.133 30.172 30.300 0.009 0.000 1.119 129 R HN 0.327 nan 8.270 nan 0.000 0.524 130 A N 1.896 124.750 122.820 0.057 0.000 2.466 130 A HA 0.070 4.390 4.320 -0.000 0.000 0.238 130 A C 0.929 178.569 177.584 0.094 0.000 1.074 130 A CA -0.267 51.813 52.037 0.073 0.000 0.774 130 A CB 0.461 19.512 19.000 0.086 0.000 1.015 130 A HN 0.372 nan 8.150 nan 0.000 0.498 131 K N -0.004 120.436 120.400 0.068 0.000 2.032 131 K HA -0.224 4.096 4.320 -0.000 0.000 0.218 131 K C 0.794 177.436 176.600 0.071 0.000 1.054 131 K CA 2.443 58.765 56.287 0.058 0.000 0.941 131 K CB -0.198 32.329 32.500 0.045 0.000 0.720 131 K HN 0.793 nan 8.250 nan 0.000 0.449 132 D N -0.554 119.899 120.400 0.088 0.000 2.347 132 D HA -0.078 4.562 4.640 -0.000 0.000 0.215 132 D C 0.325 176.682 176.300 0.096 0.000 0.976 132 D CA 0.480 54.532 54.000 0.088 0.000 0.884 132 D CB -0.434 40.430 40.800 0.107 0.000 0.915 132 D HN 0.267 nan 8.370 nan 0.000 0.526 133 H N -0.079 119.021 119.070 0.050 0.000 3.046 133 H HA 0.310 4.866 4.556 -0.000 0.000 0.303 133 H C 1.483 176.837 175.328 0.043 0.000 1.002 133 H CA 1.068 57.146 56.048 0.050 0.000 1.460 133 H CB 0.092 29.881 29.762 0.044 0.000 1.493 133 H HN 0.185 nan 8.280 nan 0.000 0.559 134 G N 3.303 111.693 108.800 -0.683 0.000 2.157 134 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.248 134 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.248 134 G C 0.262 175.068 174.900 -0.157 0.000 0.979 134 G CA 0.585 45.430 45.100 -0.425 0.000 0.650 134 G HN 0.584 nan 8.290 nan 0.000 0.529 135 L N -1.381 119.787 121.223 -0.091 0.000 3.468 135 L HA 0.454 4.793 4.340 -0.000 0.000 0.181 135 L C 2.299 179.177 176.870 0.013 0.000 1.344 135 L CA 0.208 55.024 54.840 -0.040 0.000 1.236 135 L CB -0.463 41.572 42.059 -0.039 0.000 1.635 135 L HN 0.057 nan 8.230 nan 0.000 0.759 136 E N 0.205 120.421 120.200 0.027 0.000 2.274 136 E HA -0.067 4.283 4.350 -0.000 0.000 0.194 136 E C -0.186 176.578 176.600 0.272 0.000 0.996 136 E CA 0.584 57.067 56.400 0.139 0.000 0.840 136 E CB 0.430 30.183 29.700 0.088 0.000 0.772 136 E HN 0.272 nan 8.360 nan 0.000 0.491 137 V N -2.226 117.776 119.914 0.146 0.000 2.823 137 V HA 0.334 4.454 4.120 -0.000 0.000 0.312 137 V C 0.258 176.379 176.094 0.045 0.000 1.072 137 V CA -0.756 61.624 62.300 0.133 0.000 0.937 137 V CB 1.778 33.700 31.823 0.165 0.000 1.013 137 V HN -0.020 nan 8.190 nan 0.000 0.430 138 L N 2.616 123.873 121.223 0.058 0.000 2.817 138 L HA 0.750 5.090 4.340 -0.000 0.000 0.248 138 L C 0.961 177.908 176.870 0.128 0.000 1.133 138 L CA 0.608 55.454 54.840 0.009 0.000 0.935 138 L CB 0.772 42.835 42.059 0.006 0.000 1.266 138 L HN 1.176 nan 8.230 nan 0.000 0.535 139 G N 0.685 109.599 108.800 0.190 0.000 2.306 139 G HA2 0.120 4.080 3.960 -0.000 0.000 0.340 139 G HA3 0.120 4.080 3.960 -0.000 0.000 0.340 139 G C -1.278 173.694 174.900 0.120 0.000 1.630 139 G CA -0.981 44.240 45.100 0.203 0.000 0.937 139 G HN -0.098 nan 8.290 nan 0.000 0.693 140 L N 0.701 121.987 121.223 0.105 0.000 2.395 140 L HA 0.693 5.033 4.340 -0.000 0.000 0.269 140 L C 0.931 177.850 176.870 0.083 0.000 1.133 140 L CA -0.845 54.050 54.840 0.092 0.000 0.812 140 L CB 1.364 43.474 42.059 0.085 0.000 1.125 140 L HN 0.814 nan 8.230 nan 0.000 0.452 141 V N 0.233 120.203 119.914 0.093 0.000 2.962 141 V HA 0.592 4.712 4.120 -0.000 0.000 0.313 141 V C -0.390 175.750 176.094 0.077 0.000 1.099 141 V CA -1.147 61.212 62.300 0.098 0.000 0.971 141 V CB 1.908 33.823 31.823 0.153 0.000 1.028 141 V HN 0.684 nan 8.190 nan 0.000 0.430 142 R N 1.633 122.155 120.500 0.036 0.000 2.490 142 R HA 0.646 4.986 4.340 -0.000 0.000 0.278 142 R C -0.839 175.346 176.300 -0.191 0.000 1.069 142 R CA -0.642 55.443 56.100 -0.025 0.000 1.080 142 R CB 1.822 32.118 30.300 -0.006 0.000 1.030 142 R HN 0.705 nan 8.270 nan 0.000 0.491 143 V N 4.950 124.679 119.914 -0.308 0.000 2.455 143 V HA 0.148 4.268 4.120 -0.000 0.000 0.273 143 V C -1.740 174.043 176.094 -0.519 0.000 1.045 143 V CA -1.641 60.224 62.300 -0.726 0.000 0.976 143 V CB 0.805 32.313 31.823 -0.526 0.000 0.993 143 V HN 0.689 nan 8.190 nan 0.000 0.475 144 P HA 0.223 nan 4.420 nan 0.000 0.276 144 P C 0.297 177.181 177.300 -0.694 0.000 1.253 144 P CA -0.018 62.677 63.100 -0.675 0.000 0.766 144 P CB 1.147 32.443 31.700 -0.673 0.000 0.845 145 L N 2.630 123.511 121.223 -0.570 0.000 2.554 145 L HA 0.088 4.428 4.340 -0.000 0.000 0.225 145 L C 0.912 177.656 176.870 -0.210 0.000 1.104 145 L CA -0.123 54.559 54.840 -0.264 0.000 0.866 145 L CB -0.432 41.600 42.059 -0.044 0.000 1.047 145 L HN 0.377 nan 8.230 nan 0.000 0.468 146 Y N -1.523 118.772 120.300 -0.008 0.000 2.334 146 Y HA 0.541 5.091 4.550 -0.000 0.000 0.325 146 Y C 0.140 176.053 175.900 0.022 0.000 1.308 146 Y CA -1.204 56.900 58.100 0.006 0.000 1.389 146 Y CB -0.018 38.441 38.460 -0.002 0.000 1.328 146 Y HN -0.294 nan 8.280 nan 0.000 0.532 147 T N 3.177 117.858 114.554 0.212 0.000 2.807 147 T HA 0.478 4.828 4.350 -0.000 0.000 0.279 147 T C -0.113 174.716 174.700 0.214 0.000 0.993 147 T CA -0.723 61.475 62.100 0.163 0.000 0.970 147 T CB 0.649 69.570 68.868 0.089 0.000 0.950 147 T HN 0.556 nan 8.240 nan 0.000 0.441 148 L N 2.205 123.559 121.223 0.218 0.000 2.479 148 L HA 0.455 4.795 4.340 -0.000 0.000 0.249 148 L C 2.331 179.270 176.870 0.115 0.000 1.178 148 L CA -0.726 54.225 54.840 0.185 0.000 0.811 148 L CB 0.386 42.565 42.059 0.199 0.000 1.187 148 L HN 0.656 nan 8.230 nan 0.000 0.480 149 R N 0.785 121.339 120.500 0.090 0.000 2.103 149 R HA -0.205 4.135 4.340 -0.000 0.000 0.242 149 R C 1.556 177.887 176.300 0.051 0.000 1.142 149 R CA 2.107 58.243 56.100 0.059 0.000 0.960 149 R CB -0.274 30.051 30.300 0.041 0.000 0.858 149 R HN 0.882 nan 8.270 nan 0.000 0.439 150 D N -0.884 119.548 120.400 0.054 0.000 2.403 150 D HA -0.051 4.589 4.640 -0.000 0.000 0.227 150 D C 1.123 177.450 176.300 0.046 0.000 0.995 150 D CA 1.132 55.158 54.000 0.044 0.000 0.928 150 D CB -0.340 40.487 40.800 0.045 0.000 0.887 150 D HN 0.499 nan 8.370 nan 0.000 0.529 151 G N -0.307 108.525 108.800 0.055 0.000 2.189 151 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.267 151 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.267 151 G C 0.966 175.897 174.900 0.052 0.000 0.975 151 G CA 1.526 46.657 45.100 0.051 0.000 0.644 151 G HN 1.010 nan 8.290 nan 0.000 0.537 152 V N -3.312 116.638 119.914 0.060 0.000 3.229 152 V HA 0.662 4.782 4.120 -0.000 0.000 0.239 152 V C 1.566 177.705 176.094 0.075 0.000 1.390 152 V CA 1.161 63.495 62.300 0.058 0.000 1.231 152 V CB -0.397 31.453 31.823 0.045 0.000 1.025 152 V HN 1.274 nan 8.190 nan 0.000 0.461 153 G N 0.368 109.224 108.800 0.094 0.000 2.491 153 G HA2 0.508 4.468 3.960 -0.000 0.000 0.238 153 G HA3 0.508 4.468 3.960 -0.000 0.000 0.238 153 G C 0.709 175.696 174.900 0.145 0.000 1.277 153 G CA 0.944 46.118 45.100 0.124 0.000 0.851 153 G HN 1.678 nan 8.290 nan 0.000 0.573 154 G N 0.752 109.633 108.800 0.136 0.000 2.503 154 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.235 154 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.235 154 G C 0.980 175.861 174.900 -0.032 0.000 1.179 154 G CA 0.397 45.497 45.100 0.000 0.000 0.944 154 G HN 1.523 nan 8.290 nan 0.000 0.580 155 L N 2.687 123.826 121.223 -0.140 0.000 1.997 155 L HA 0.017 4.357 4.340 -0.000 0.000 0.216 155 L C 0.544 177.465 176.870 0.085 0.000 1.074 155 L CA 3.902 58.721 54.840 -0.036 0.000 0.763 155 L CB -1.394 40.611 42.059 -0.091 0.000 0.890 155 L HN 0.484 nan 8.230 nan 0.000 0.434 156 P HA -0.122 nan 4.420 nan 0.000 0.215 156 P C 1.627 178.977 177.300 0.084 0.000 1.153 156 P CA 1.913 65.051 63.100 0.063 0.000 0.853 156 P CB -0.196 31.531 31.700 0.046 0.000 0.788 157 T N -1.026 113.585 114.554 0.095 0.000 2.777 157 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 157 T C 1.439 176.205 174.700 0.111 0.000 1.040 157 T CA 0.873 63.026 62.100 0.088 0.000 1.141 157 T CB -1.069 67.851 68.868 0.087 0.000 0.868 157 T HN 0.003 nan 8.240 nan 0.000 0.444 158 F N 1.827 121.791 119.950 0.024 0.000 2.120 158 F HA -0.085 4.442 4.527 -0.000 0.000 0.300 158 F C 1.758 177.659 175.800 0.168 0.000 1.095 158 F CA 1.233 59.264 58.000 0.052 0.000 1.249 158 F CB -0.411 38.605 39.000 0.026 0.000 0.995 158 F HN 0.064 nan 8.300 nan 0.000 0.480 159 L N -0.100 121.274 121.223 0.251 0.000 2.465 159 L HA -0.091 4.249 4.340 -0.000 0.000 0.224 159 L C 1.732 178.709 176.870 0.178 0.000 1.145 159 L CA 0.514 55.477 54.840 0.206 0.000 0.834 159 L CB -0.543 41.563 42.059 0.079 0.000 0.944 159 L HN 0.077 nan 8.230 nan 0.000 0.451 160 E N 0.039 120.288 120.200 0.082 0.000 2.489 160 E HA 0.035 4.385 4.350 -0.000 0.000 0.193 160 E C 0.235 176.812 176.600 -0.039 0.000 1.057 160 E CA 0.004 56.422 56.400 0.030 0.000 0.866 160 E CB -0.161 29.543 29.700 0.006 0.000 0.916 160 E HN 0.583 nan 8.360 nan 0.000 0.500 161 N N 0.438 119.048 118.700 -0.150 0.000 2.288 161 N HA 0.050 4.790 4.740 -0.000 0.000 0.237 161 N C -0.360 174.903 175.510 -0.412 0.000 1.311 161 N CA 0.151 52.961 53.050 -0.400 0.000 0.909 161 N CB 0.551 38.569 38.487 -0.783 0.000 1.167 161 N HN -0.215 nan 8.380 nan 0.000 0.476 162 S N 0.600 116.010 115.700 -0.483 0.000 2.489 162 S HA 0.358 4.828 4.470 -0.000 0.000 0.277 162 S C -0.869 173.376 174.600 -0.592 0.000 1.230 162 S CA -0.314 57.676 58.200 -0.350 0.000 1.053 162 S CB -0.166 62.887 63.200 -0.246 0.000 0.955 162 S HN 0.262 nan 8.310 nan 0.000 0.488 163 F N 1.583 121.421 119.950 -0.186 0.000 2.522 163 F HA 0.549 5.076 4.527 -0.000 0.000 0.324 163 F C 0.146 175.846 175.800 -0.168 0.000 1.077 163 F CA -1.145 56.738 58.000 -0.195 0.000 0.944 163 F CB 0.969 39.855 39.000 -0.189 0.000 1.175 163 F HN 0.348 nan 8.300 nan 0.000 0.468 164 I N 2.160 122.733 120.570 0.006 0.000 2.519 164 I HA 0.515 4.685 4.170 -0.000 0.000 0.287 164 I C 0.902 177.002 176.117 -0.029 0.000 1.047 164 I CA 0.718 61.990 61.300 -0.046 0.000 1.381 164 I CB 0.463 38.404 38.000 -0.098 0.000 1.417 164 I HN 0.805 nan 8.210 nan 0.000 0.540 165 G N 5.213 113.995 108.800 -0.031 0.000 2.702 165 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.342 165 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.342 165 G C 0.757 175.616 174.900 -0.069 0.000 1.258 165 G CA 0.709 45.788 45.100 -0.035 0.000 0.990 165 G HN 0.722 nan 8.290 nan 0.000 0.548 166 S N 1.397 117.035 115.700 -0.104 0.000 2.582 166 S HA 0.514 4.984 4.470 -0.000 0.000 0.234 166 S C 2.032 176.511 174.600 -0.201 0.000 0.961 166 S CA 1.050 59.137 58.200 -0.189 0.000 0.953 166 S CB 0.484 63.513 63.200 -0.287 0.000 0.800 166 S HN 1.203 nan 8.310 nan 0.000 0.471 167 A N 2.264 125.015 122.820 -0.115 0.000 1.933 167 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 167 A C 2.073 179.558 177.584 -0.166 0.000 1.175 167 A CA 1.310 53.319 52.037 -0.046 0.000 0.628 167 A CB -0.398 18.588 19.000 -0.022 0.000 0.814 167 A HN 0.452 nan 8.150 nan 0.000 0.444 168 R N -0.499 119.768 120.500 -0.389 0.000 2.081 168 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 168 R C 1.950 178.032 176.300 -0.363 0.000 1.131 168 R CA 1.781 57.489 56.100 -0.653 0.000 0.960 168 R CB -0.158 29.644 30.300 -0.830 0.000 0.856 168 R HN 0.501 nan 8.270 nan 0.000 0.436 169 E N 0.533 120.552 120.200 -0.301 0.000 2.028 169 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 169 E C 2.069 178.504 176.600 -0.274 0.000 0.988 169 E CA 1.421 57.664 56.400 -0.261 0.000 0.799 169 E CB -0.160 29.374 29.700 -0.277 0.000 0.755 169 E HN 0.389 nan 8.360 nan 0.000 0.447 170 Q N -0.038 119.533 119.800 -0.381 0.000 2.077 170 Q HA -0.210 4.130 4.340 -0.000 0.000 0.206 170 Q C 2.226 177.990 176.000 -0.394 0.000 0.989 170 Q CA 1.458 56.868 55.803 -0.655 0.000 0.853 170 Q CB -0.359 27.598 28.738 -1.302 0.000 0.907 170 Q HN 0.190 nan 8.270 nan 0.000 0.418 171 L N 0.705 121.869 121.223 -0.100 0.000 1.989 171 L HA -0.204 4.136 4.340 -0.000 0.000 0.211 171 L C 2.022 178.875 176.870 -0.029 0.000 1.071 171 L CA 1.737 56.638 54.840 0.102 0.000 0.749 171 L CB -0.552 41.612 42.059 0.174 0.000 0.890 171 L HN 0.221 nan 8.230 nan 0.000 0.431 172 L N -0.805 120.360 121.223 -0.096 0.000 2.131 172 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 172 L C 2.530 179.348 176.870 -0.087 0.000 1.092 172 L CA 1.371 56.155 54.840 -0.093 0.000 0.759 172 L CB -0.545 41.445 42.059 -0.115 0.000 0.903 172 L HN 0.404 nan 8.230 nan 0.000 0.435 173 E N -0.104 120.036 120.200 -0.100 0.000 2.072 173 E HA -0.176 4.174 4.350 -0.000 0.000 0.190 173 E C 2.324 178.882 176.600 -0.070 0.000 0.982 173 E CA 1.020 57.372 56.400 -0.080 0.000 0.803 173 E CB -0.096 29.556 29.700 -0.080 0.000 0.755 173 E HN 0.497 nan 8.360 nan 0.000 0.453 174 A N 1.286 124.072 122.820 -0.057 0.000 1.898 174 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 174 A C 2.177 179.672 177.584 -0.149 0.000 1.181 174 A CA 0.903 52.892 52.037 -0.080 0.000 0.620 174 A CB -0.552 18.432 19.000 -0.026 0.000 0.819 174 A HN 0.122 nan 8.150 nan 0.000 0.442 175 L N -0.786 120.367 121.223 -0.116 0.000 2.083 175 L HA -0.243 4.096 4.340 -0.000 0.000 0.209 175 L C 2.895 179.701 176.870 -0.106 0.000 1.083 175 L CA 1.829 56.594 54.840 -0.125 0.000 0.752 175 L CB -0.653 41.357 42.059 -0.081 0.000 0.899 175 L HN 0.639 nan 8.230 nan 0.000 0.433 176 Q N 0.487 120.237 119.800 -0.084 0.000 2.061 176 Q HA -0.302 4.038 4.340 -0.000 0.000 0.204 176 Q C 1.800 177.755 176.000 -0.074 0.000 0.984 176 Q CA 2.403 58.166 55.803 -0.066 0.000 0.846 176 Q CB -0.051 28.653 28.738 -0.057 0.000 0.902 176 Q HN 0.367 nan 8.270 nan 0.000 0.421 177 D N -0.153 120.191 120.400 -0.093 0.000 2.178 177 D HA -0.106 4.534 4.640 -0.000 0.000 0.201 177 D C 1.652 177.879 176.300 -0.122 0.000 0.980 177 D CA 0.799 54.742 54.000 -0.096 0.000 0.842 177 D CB -0.039 40.700 40.800 -0.101 0.000 0.948 177 D HN 0.329 nan 8.370 nan 0.000 0.472 178 L N -0.887 120.226 121.223 -0.184 0.000 2.610 178 L HA 0.173 4.513 4.340 -0.000 0.000 0.232 178 L C 1.499 178.315 176.870 -0.089 0.000 1.149 178 L CA 0.482 55.189 54.840 -0.222 0.000 0.872 178 L CB -0.216 41.568 42.059 -0.458 0.000 0.992 178 L HN 0.249 nan 8.230 nan 0.000 0.447 179 G N 0.152 108.918 108.800 -0.057 0.000 2.176 179 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.252 179 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.252 179 G C 0.614 175.520 174.900 0.010 0.000 1.024 179 G CA 0.266 45.359 45.100 -0.012 0.000 0.755 179 G HN 0.365 nan 8.290 nan 0.000 0.507 180 L N -0.883 120.337 121.223 -0.005 0.000 2.567 180 L HA 0.350 4.689 4.340 -0.000 0.000 0.225 180 L C 1.930 178.803 176.870 0.005 0.000 1.119 180 L CA 0.312 55.163 54.840 0.018 0.000 0.871 180 L CB 0.129 42.196 42.059 0.012 0.000 1.036 180 L HN 0.287 nan 8.230 nan 0.000 0.459 181 L N 0.182 121.398 121.223 -0.010 0.000 2.984 181 L HA 0.268 4.608 4.340 -0.000 0.000 0.246 181 L C -0.400 176.467 176.870 -0.005 0.000 1.268 181 L CA -0.199 54.635 54.840 -0.011 0.000 1.054 181 L CB -0.108 41.936 42.059 -0.025 0.000 1.393 181 L HN 0.234 nan 8.230 nan 0.000 0.532 182 Q N 0.000 119.802 119.800 0.004 0.000 2.315 182 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 182 Q CA 0.000 55.807 55.803 0.006 0.000 1.022 182 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 182 Q HN 0.000 nan 8.270 nan 0.000 0.481