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 1sz2_1_A DATA FIRST_RESID 3 DATA SEQUENCE KYALVGDVGG TNARLALCDI ASGEISQAKT YSGLDYPSLE AVIRVYLEEH DATA SEQUENCE KVEVKDGCIA IACPITGDWV AXTNHTWAFS IAEXKKNLGF SHLEIINDFT DATA SEQUENCE AVSXAIPXLK KEHLIQFGGA EPVEGKPIAV YGAGTGLGVA HLVHVDKRWV DATA SEQUENCE SLPGEGGHVD FAPNSEEEAI ILEILRAEIG HVSAERVLSG PGLVNLYRAI DATA SEQUENCE VKADNRLPEN LKPKDITERA LADSCTDCRR ALSLFCVIXG RFGGNLALNL DATA SEQUENCE GTFGGVFIAG GIVPRFLEFF KASGFRAAFE DKGRFKEYVH DIPVYLIVHD DATA SEQUENCE NPGLLGSGAH LRQTLGHIL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.358 176.600 -0.403 0.000 0.988 3 K CA 0.000 56.092 56.287 -0.325 0.000 0.838 3 K CB 0.000 32.217 32.500 -0.473 0.000 1.064 4 Y N 1.036 121.319 120.300 -0.027 0.000 2.409 4 Y HA 0.682 5.199 4.550 -0.054 0.000 0.339 4 Y C -0.029 175.835 175.900 -0.059 0.000 1.033 4 Y CA -0.852 57.229 58.100 -0.033 0.000 1.094 4 Y CB 2.174 40.627 38.460 -0.012 0.000 1.210 4 Y HN 0.188 nan 8.280 nan 0.000 0.456 5 A N 2.564 125.459 122.820 0.126 0.000 2.354 5 A HA 0.688 4.975 4.320 -0.055 0.000 0.321 5 A C -1.712 175.894 177.584 0.036 0.000 1.125 5 A CA -0.779 51.269 52.037 0.018 0.000 0.799 5 A CB 1.255 20.241 19.000 -0.024 0.000 1.293 5 A HN 0.720 nan 8.150 nan 0.000 0.452 6 L N 2.173 123.405 121.223 0.015 0.000 2.290 6 L HA 0.599 4.906 4.340 -0.055 0.000 0.284 6 L C -0.115 176.768 176.870 0.023 0.000 1.078 6 L CA 0.071 54.938 54.840 0.045 0.000 0.815 6 L CB 1.108 43.260 42.059 0.156 0.000 1.162 6 L HN 0.762 nan 8.230 nan 0.000 0.435 7 V N 2.075 121.965 119.914 -0.040 0.000 2.960 7 V HA 1.089 5.176 4.120 -0.055 0.000 0.315 7 V C -0.081 175.953 176.094 -0.100 0.000 1.087 7 V CA -0.051 62.222 62.300 -0.045 0.000 0.982 7 V CB 1.322 33.120 31.823 -0.042 0.000 1.039 7 V HN 0.958 nan 8.190 nan 0.000 0.437 8 G N 0.447 109.204 108.800 -0.072 0.000 2.696 8 G HA2 0.605 4.532 3.960 -0.055 0.000 0.295 8 G HA3 0.605 4.532 3.960 -0.055 0.000 0.295 8 G C -2.242 172.630 174.900 -0.047 0.000 1.398 8 G CA -0.373 44.678 45.100 -0.082 0.000 0.920 8 G HN 0.853 nan 8.290 nan 0.000 0.492 9 D N 0.629 121.008 120.400 -0.035 0.000 2.336 9 D HA 0.405 5.012 4.640 -0.055 0.000 0.248 9 D C -0.761 175.551 176.300 0.020 0.000 1.326 9 D CA -0.162 53.828 54.000 -0.017 0.000 0.973 9 D CB 1.554 42.331 40.800 -0.038 0.000 1.255 9 D HN 0.209 nan 8.370 nan 0.000 0.558 10 V N 2.207 122.153 119.914 0.053 0.000 2.370 10 V HA 0.894 4.981 4.120 -0.055 0.000 0.279 10 V C 0.776 176.922 176.094 0.087 0.000 1.029 10 V CA -0.585 61.776 62.300 0.103 0.000 0.870 10 V CB 1.617 33.548 31.823 0.181 0.000 0.984 10 V HN 0.600 nan 8.190 nan 0.000 0.451 11 G N 2.388 111.225 108.800 0.062 0.000 2.618 11 G HA2 0.605 4.532 3.960 -0.055 0.000 0.280 11 G HA3 0.605 4.532 3.960 -0.055 0.000 0.280 11 G C 0.264 175.171 174.900 0.010 0.000 1.458 11 G CA 0.579 45.706 45.100 0.046 0.000 1.224 11 G HN 1.276 nan 8.290 nan 0.000 0.576 12 G N 2.328 111.126 108.800 -0.002 0.000 2.687 12 G HA2 -0.271 3.656 3.960 -0.055 0.000 0.303 12 G HA3 -0.271 3.656 3.960 -0.055 0.000 0.303 12 G C 1.728 176.546 174.900 -0.136 0.000 1.209 12 G CA 1.375 46.444 45.100 -0.053 0.000 0.968 12 G HN 1.857 nan 8.290 nan 0.000 0.549 13 T N -0.305 114.167 114.554 -0.136 0.000 2.985 13 T HA 0.193 4.510 4.350 -0.055 0.000 0.266 13 T C 0.874 175.507 174.700 -0.112 0.000 1.076 13 T CA 1.538 63.533 62.100 -0.175 0.000 1.135 13 T CB -0.076 68.721 68.868 -0.118 0.000 0.890 13 T HN 0.624 nan 8.240 nan 0.000 0.480 14 N N 1.323 119.991 118.700 -0.052 0.000 2.272 14 N HA 0.643 5.350 4.740 -0.055 0.000 0.305 14 N C -1.494 174.053 175.510 0.062 0.000 1.103 14 N CA -0.577 52.483 53.050 0.017 0.000 0.791 14 N CB 2.059 40.556 38.487 0.017 0.000 1.356 14 N HN 0.362 nan 8.380 nan 0.000 0.486 15 A N 1.387 124.291 122.820 0.140 0.000 2.332 15 A HA 0.506 4.793 4.320 -0.055 0.000 0.300 15 A C -0.188 177.483 177.584 0.145 0.000 1.153 15 A CA -0.692 51.444 52.037 0.165 0.000 0.764 15 A CB 0.733 19.889 19.000 0.260 0.000 1.174 15 A HN 0.655 nan 8.150 nan 0.000 0.467 16 R N 2.806 123.345 120.500 0.064 0.000 2.265 16 R HA 0.722 5.029 4.340 -0.055 0.000 0.319 16 R C -1.387 174.882 176.300 -0.052 0.000 1.006 16 R CA -0.206 55.909 56.100 0.025 0.000 0.880 16 R CB 0.528 30.822 30.300 -0.009 0.000 1.077 16 R HN 0.691 nan 8.270 nan 0.000 0.454 17 L N 3.333 124.481 121.223 -0.124 0.000 2.370 17 L HA 0.893 5.200 4.340 -0.055 0.000 0.266 17 L C -0.678 175.848 176.870 -0.575 0.000 1.002 17 L CA -0.916 53.666 54.840 -0.430 0.000 0.818 17 L CB 2.212 43.839 42.059 -0.720 0.000 1.325 17 L HN 0.911 nan 8.230 nan 0.000 0.418 18 A N 2.243 124.737 122.820 -0.543 0.000 2.581 18 A HA 0.763 5.050 4.320 -0.055 0.000 0.290 18 A C -1.739 175.751 177.584 -0.158 0.000 1.119 18 A CA -0.581 51.289 52.037 -0.278 0.000 0.670 18 A CB 1.363 20.293 19.000 -0.117 0.000 1.280 18 A HN 0.545 nan 8.150 nan 0.000 0.425 19 L N 0.276 121.467 121.223 -0.054 0.000 2.325 19 L HA 0.577 4.884 4.340 -0.055 0.000 0.279 19 L C -0.283 176.598 176.870 0.018 0.000 1.054 19 L CA -0.600 54.212 54.840 -0.046 0.000 0.804 19 L CB 1.509 43.420 42.059 -0.247 0.000 1.200 19 L HN 0.749 nan 8.230 nan 0.000 0.436 20 C N 2.362 121.713 119.300 0.084 0.000 2.345 20 C HA 0.352 4.779 4.460 -0.055 0.000 0.323 20 C C -0.115 174.976 174.990 0.170 0.000 1.276 20 C CA -0.869 58.201 59.018 0.088 0.000 1.543 20 C CB 0.861 28.611 27.740 0.016 0.000 2.211 20 C HN 0.793 nan 8.230 nan 0.000 0.493 21 D N 4.504 124.997 120.400 0.155 0.000 2.346 21 D HA 0.126 4.733 4.640 -0.055 0.000 0.260 21 D C 1.332 177.601 176.300 -0.051 0.000 1.252 21 D CA -0.025 54.009 54.000 0.058 0.000 0.895 21 D CB 0.452 41.284 40.800 0.053 0.000 1.097 21 D HN 0.629 nan 8.370 nan 0.000 0.489 22 I N 2.931 123.441 120.570 -0.101 0.000 2.335 22 I HA -0.277 3.860 4.170 -0.055 0.000 0.251 22 I C 2.100 178.096 176.117 -0.202 0.000 1.129 22 I CA 0.981 62.179 61.300 -0.169 0.000 1.402 22 I CB -0.206 37.720 38.000 -0.124 0.000 1.069 22 I HN 0.422 nan 8.210 nan 0.000 0.424 23 A N 0.437 123.209 122.820 -0.080 0.000 1.970 23 A HA -0.105 4.182 4.320 -0.055 0.000 0.216 23 A C 2.371 179.952 177.584 -0.004 0.000 1.170 23 A CA 1.699 53.741 52.037 0.008 0.000 0.645 23 A CB -0.271 18.734 19.000 0.008 0.000 0.816 23 A HN 0.512 nan 8.150 nan 0.000 0.447 24 S N -3.681 112.000 115.700 -0.032 0.000 2.554 24 S HA 0.427 4.865 4.470 -0.055 0.000 0.227 24 S C 1.395 175.982 174.600 -0.021 0.000 1.050 24 S CA 1.150 59.344 58.200 -0.010 0.000 0.927 24 S CB 0.229 63.431 63.200 0.003 0.000 0.859 24 S HN 1.845 nan 8.310 nan 0.000 0.494 25 G N 1.201 109.974 108.800 -0.046 0.000 2.159 25 G HA2 -0.244 3.683 3.960 -0.055 0.000 0.256 25 G HA3 -0.244 3.683 3.960 -0.055 0.000 0.256 25 G C -0.263 174.629 174.900 -0.013 0.000 0.977 25 G CA 0.197 45.270 45.100 -0.046 0.000 0.652 25 G HN 0.612 nan 8.290 nan 0.000 0.531 26 E N 0.111 120.320 120.200 0.014 0.000 2.366 26 E HA 0.476 4.794 4.350 -0.055 0.000 0.266 26 E C 0.518 177.147 176.600 0.049 0.000 1.051 26 E CA -0.412 56.010 56.400 0.037 0.000 0.884 26 E CB 0.910 30.641 29.700 0.051 0.000 1.006 26 E HN 0.201 nan 8.360 nan 0.000 0.417 27 I N 2.271 122.866 120.570 0.041 0.000 2.392 27 I HA 0.249 4.386 4.170 -0.055 0.000 0.295 27 I C 0.243 176.378 176.117 0.031 0.000 0.985 27 I CA -0.244 61.074 61.300 0.030 0.000 1.221 27 I CB 0.863 38.873 38.000 0.016 0.000 1.366 27 I HN 0.525 nan 8.210 nan 0.000 0.467 28 S N 4.726 120.434 115.700 0.013 0.000 2.651 28 S HA 0.457 4.894 4.470 -0.055 0.000 0.279 28 S C -0.540 174.048 174.600 -0.021 0.000 1.148 28 S CA -0.643 57.557 58.200 -0.000 0.000 0.837 28 S CB 2.303 65.505 63.200 0.004 0.000 1.138 28 S HN 0.521 nan 8.310 nan 0.000 0.478 29 Q N -1.012 118.789 119.800 0.002 0.000 2.457 29 Q HA -0.178 4.129 4.340 -0.055 0.000 0.283 29 Q C 0.265 176.324 176.000 0.100 0.000 1.234 29 Q CA 1.035 56.862 55.803 0.040 0.000 0.877 29 Q CB -2.446 26.260 28.738 -0.054 0.000 1.250 29 Q HN 1.231 nan 8.270 nan 0.000 0.481 30 A N 1.004 123.857 122.820 0.054 0.000 2.492 30 A HA 0.352 4.639 4.320 -0.055 0.000 0.254 30 A C 0.427 178.056 177.584 0.075 0.000 1.091 30 A CA 0.493 52.549 52.037 0.031 0.000 0.768 30 A CB 0.441 19.437 19.000 -0.006 0.000 1.028 30 A HN 0.230 nan 8.150 nan 0.000 0.498 31 K N 1.355 121.814 120.400 0.098 0.000 2.426 31 K HA 0.569 4.856 4.320 -0.055 0.000 0.251 31 K C -1.193 175.366 176.600 -0.069 0.000 0.941 31 K CA -0.561 55.744 56.287 0.030 0.000 0.808 31 K CB 2.454 35.037 32.500 0.139 0.000 1.265 31 K HN 0.599 nan 8.250 nan 0.000 0.432 32 T N 2.160 116.598 114.554 -0.192 0.000 2.791 32 T HA 0.393 4.710 4.350 -0.055 0.000 0.288 32 T C -1.110 173.482 174.700 -0.181 0.000 0.999 32 T CA -0.563 61.480 62.100 -0.096 0.000 0.952 32 T CB 0.131 68.971 68.868 -0.046 0.000 0.938 32 T HN 0.263 nan 8.240 nan 0.000 0.444 33 Y N 0.978 121.310 120.300 0.054 0.000 2.457 33 Y HA 0.553 5.070 4.550 -0.054 0.000 0.333 33 Y C 0.937 176.911 175.900 0.122 0.000 1.119 33 Y CA -0.913 57.247 58.100 0.099 0.000 1.143 33 Y CB 1.505 39.971 38.460 0.010 0.000 1.230 33 Y HN 0.516 nan 8.280 nan 0.000 0.469 34 S N 0.963 116.864 115.700 0.335 0.000 2.465 34 S HA 0.269 4.706 4.470 -0.055 0.000 0.279 34 S C 1.284 176.085 174.600 0.334 0.000 1.201 34 S CA -0.040 58.301 58.200 0.235 0.000 1.053 34 S CB 0.426 63.721 63.200 0.158 0.000 0.953 34 S HN 0.982 nan 8.310 nan 0.000 0.488 35 G N 4.780 113.662 108.800 0.138 0.000 2.469 35 G HA2 -0.176 3.751 3.960 -0.055 0.000 0.219 35 G HA3 -0.176 3.751 3.960 -0.055 0.000 0.219 35 G C 1.265 176.362 174.900 0.328 0.000 1.150 35 G CA 0.827 45.942 45.100 0.025 0.000 0.763 35 G HN 0.741 nan 8.290 nan 0.000 0.561 36 L N 0.583 121.877 121.223 0.118 0.000 2.129 36 L HA -0.097 4.210 4.340 -0.055 0.000 0.212 36 L C 1.807 178.772 176.870 0.158 0.000 1.087 36 L CA 1.158 56.053 54.840 0.092 0.000 0.757 36 L CB -0.355 41.690 42.059 -0.024 0.000 0.896 36 L HN 0.144 nan 8.230 nan 0.000 0.434 37 D N -1.554 118.953 120.400 0.177 0.000 2.349 37 D HA 0.027 4.634 4.640 -0.055 0.000 0.224 37 D C -0.372 175.768 176.300 -0.268 0.000 1.029 37 D CA 0.688 54.660 54.000 -0.046 0.000 0.879 37 D CB 0.091 40.826 40.800 -0.108 0.000 0.906 37 D HN 0.215 nan 8.370 nan 0.000 0.528 38 Y N -0.936 119.537 120.300 0.288 0.000 2.504 38 Y HA 0.256 4.771 4.550 -0.058 0.000 0.344 38 Y C -1.727 174.392 175.900 0.364 0.000 1.023 38 Y CA -1.910 56.361 58.100 0.286 0.000 1.020 38 Y CB 2.172 40.813 38.460 0.302 0.000 1.282 38 Y HN -0.275 nan 8.280 nan 0.000 0.454 39 P HA 0.037 nan 4.420 nan 0.000 0.236 39 P C -0.422 176.846 177.300 -0.054 0.000 1.177 39 P CA 0.682 63.891 63.100 0.183 0.000 0.773 39 P CB 0.719 32.464 31.700 0.075 0.000 0.878 40 S N -1.771 113.681 115.700 -0.413 0.000 2.567 40 S HA 0.237 4.675 4.470 -0.055 0.000 0.270 40 S C 0.378 174.038 174.600 -1.566 0.000 1.152 40 S CA -0.887 56.658 58.200 -1.091 0.000 0.835 40 S CB 0.744 63.598 63.200 -0.576 0.000 1.115 40 S HN -0.114 nan 8.310 nan 0.000 0.459 41 L N 0.993 121.054 121.223 -1.937 0.000 2.083 41 L HA -0.064 4.243 4.340 -0.055 0.000 0.209 41 L C 2.294 178.657 176.870 -0.845 0.000 1.083 41 L CA 2.415 56.401 54.840 -1.423 0.000 0.752 41 L CB -0.813 40.607 42.059 -1.065 0.000 0.899 41 L HN 1.113 nan 8.230 nan 0.000 0.433 42 E N -0.097 119.651 120.200 -0.754 0.000 2.038 42 E HA -0.263 4.054 4.350 -0.055 0.000 0.195 42 E C 2.133 178.499 176.600 -0.390 0.000 1.000 42 E CA 1.487 57.572 56.400 -0.525 0.000 0.803 42 E CB -0.025 29.408 29.700 -0.445 0.000 0.750 42 E HN 0.605 nan 8.360 nan 0.000 0.448 43 A N 0.647 123.258 122.820 -0.347 0.000 1.869 43 A HA -0.243 4.044 4.320 -0.055 0.000 0.218 43 A C 2.460 179.867 177.584 -0.296 0.000 1.203 43 A CA 2.177 54.091 52.037 -0.205 0.000 0.638 43 A CB -1.104 17.862 19.000 -0.057 0.000 0.831 43 A HN 0.252 nan 8.150 nan 0.000 0.450 44 V N 0.120 119.730 119.914 -0.507 0.000 2.332 44 V HA -0.309 3.778 4.120 -0.055 0.000 0.248 44 V C 2.432 178.181 176.094 -0.575 0.000 1.055 44 V CA 2.146 63.978 62.300 -0.779 0.000 1.038 44 V CB -0.775 30.596 31.823 -0.752 0.000 0.651 44 V HN 0.582 nan 8.190 nan 0.000 0.450 45 I N -0.520 119.803 120.570 -0.413 0.000 2.208 45 I HA -0.272 3.865 4.170 -0.055 0.000 0.245 45 I C 2.782 178.828 176.117 -0.118 0.000 1.097 45 I CA 1.677 62.829 61.300 -0.247 0.000 1.363 45 I CB -0.382 37.458 38.000 -0.267 0.000 1.051 45 I HN 0.234 nan 8.210 nan 0.000 0.413 46 R N -0.046 120.364 120.500 -0.150 0.000 2.092 46 R HA -0.098 4.209 4.340 -0.055 0.000 0.231 46 R C 2.294 178.572 176.300 -0.037 0.000 1.119 46 R CA 1.079 57.138 56.100 -0.068 0.000 0.970 46 R CB -0.381 29.875 30.300 -0.074 0.000 0.864 46 R HN 0.205 nan 8.270 nan 0.000 0.440 47 V N 0.331 120.194 119.914 -0.085 0.000 2.233 47 V HA -0.313 3.774 4.120 -0.055 0.000 0.247 47 V C 1.949 178.064 176.094 0.036 0.000 1.050 47 V CA 1.953 64.235 62.300 -0.029 0.000 1.010 47 V CB -0.670 31.112 31.823 -0.068 0.000 0.637 47 V HN 0.288 nan 8.190 nan 0.000 0.444 48 Y N 0.434 120.660 120.300 -0.124 0.000 2.114 48 Y HA -0.262 4.255 4.550 -0.055 0.000 0.282 48 Y C 2.214 178.226 175.900 0.186 0.000 1.165 48 Y CA 1.928 60.086 58.100 0.097 0.000 1.148 48 Y CB -0.253 38.195 38.460 -0.020 0.000 0.972 48 Y HN 0.147 nan 8.280 nan 0.000 0.504 49 L N -0.246 121.084 121.223 0.177 0.000 2.291 49 L HA -0.127 4.180 4.340 -0.055 0.000 0.214 49 L C 2.417 179.310 176.870 0.039 0.000 1.120 49 L CA 0.964 55.876 54.840 0.120 0.000 0.799 49 L CB -0.444 41.710 42.059 0.158 0.000 0.925 49 L HN 0.281 nan 8.230 nan 0.000 0.446 50 E N 0.273 120.485 120.200 0.019 0.000 2.072 50 E HA -0.252 4.065 4.350 -0.055 0.000 0.190 50 E C 1.964 178.526 176.600 -0.063 0.000 0.982 50 E CA 1.107 57.501 56.400 -0.010 0.000 0.803 50 E CB 0.227 29.927 29.700 0.000 0.000 0.755 50 E HN 0.422 nan 8.360 nan 0.000 0.453 51 E N -0.269 119.862 120.200 -0.115 0.000 2.110 51 E HA -0.115 4.202 4.350 -0.055 0.000 0.193 51 E C -0.097 176.208 176.600 -0.492 0.000 0.988 51 E CA 0.872 57.096 56.400 -0.293 0.000 0.804 51 E CB 0.083 29.564 29.700 -0.364 0.000 0.745 51 E HN 0.224 nan 8.360 nan 0.000 0.458 52 H N -0.592 118.321 119.070 -0.262 0.000 2.463 52 H HA 0.281 4.804 4.556 -0.056 0.000 0.332 52 H C -0.184 175.062 175.328 -0.137 0.000 1.127 52 H CA -0.598 55.305 56.048 -0.242 0.000 1.238 52 H CB 1.385 30.915 29.762 -0.387 0.000 1.478 52 H HN -0.135 nan 8.280 nan 0.000 0.499 53 K N 2.568 122.964 120.400 -0.007 0.000 2.811 53 K HA 0.183 4.470 4.320 -0.055 0.000 0.217 53 K C -0.503 176.118 176.600 0.036 0.000 1.115 53 K CA -0.157 56.131 56.287 0.001 0.000 1.179 53 K CB -0.114 32.379 32.500 -0.011 0.000 0.994 53 K HN 0.373 nan 8.250 nan 0.000 0.464 54 V N -2.607 117.338 119.914 0.052 0.000 2.715 54 V HA 0.446 4.534 4.120 -0.055 0.000 0.310 54 V C -0.207 175.934 176.094 0.080 0.000 1.054 54 V CA -1.141 61.217 62.300 0.097 0.000 0.928 54 V CB 2.198 34.114 31.823 0.155 0.000 1.007 54 V HN 0.112 nan 8.190 nan 0.000 0.437 55 E N 1.735 121.980 120.200 0.076 0.000 2.194 55 E HA 0.533 4.850 4.350 -0.055 0.000 0.284 55 E C -0.798 175.815 176.600 0.021 0.000 1.035 55 E CA -0.363 56.063 56.400 0.042 0.000 0.836 55 E CB 1.980 31.696 29.700 0.027 0.000 1.070 55 E HN 0.821 nan 8.360 nan 0.000 0.401 56 V N 3.165 123.065 119.914 -0.024 0.000 2.588 56 V HA 0.357 4.444 4.120 -0.055 0.000 0.304 56 V C -0.105 175.780 176.094 -0.349 0.000 1.042 56 V CA -0.496 61.720 62.300 -0.139 0.000 0.877 56 V CB 1.468 33.229 31.823 -0.104 0.000 0.996 56 V HN 0.810 nan 8.190 nan 0.000 0.425 57 K N 2.406 122.553 120.400 -0.420 0.000 2.402 57 K HA 0.486 4.773 4.320 -0.055 0.000 0.203 57 K C -0.549 175.595 176.600 -0.759 0.000 1.077 57 K CA -0.353 55.621 56.287 -0.522 0.000 1.051 57 K CB 0.665 33.061 32.500 -0.173 0.000 0.907 57 K HN 0.608 nan 8.250 nan 0.000 0.554 58 D N 0.989 120.990 120.400 -0.665 0.000 2.505 58 D HA 0.425 5.032 4.640 -0.055 0.000 0.249 58 D C -0.617 175.542 176.300 -0.234 0.000 1.082 58 D CA -0.366 53.426 54.000 -0.346 0.000 0.839 58 D CB 2.036 42.793 40.800 -0.072 0.000 1.317 58 D HN 0.271 nan 8.370 nan 0.000 0.497 59 G N -0.417 108.476 108.800 0.155 0.000 2.619 59 G HA2 0.538 4.465 3.960 -0.055 0.000 0.296 59 G HA3 0.538 4.465 3.960 -0.055 0.000 0.296 59 G C -1.422 173.609 174.900 0.218 0.000 1.334 59 G CA -0.587 44.691 45.100 0.297 0.000 0.934 59 G HN 0.559 nan 8.290 nan 0.000 0.476 60 C N 2.645 122.029 119.300 0.139 0.000 2.505 60 C HA 0.689 5.116 4.460 -0.055 0.000 0.342 60 C C -1.086 173.940 174.990 0.060 0.000 1.121 60 C CA -0.820 58.269 59.018 0.117 0.000 1.306 60 C CB -0.310 27.511 27.740 0.135 0.000 1.897 60 C HN 0.557 nan 8.230 nan 0.000 0.446 61 I N 5.716 126.315 120.570 0.049 0.000 2.362 61 I HA 0.468 4.606 4.170 -0.055 0.000 0.289 61 I C 0.742 176.873 176.117 0.023 0.000 0.994 61 I CA -0.233 61.078 61.300 0.018 0.000 1.158 61 I CB 0.995 38.995 38.000 -0.001 0.000 1.315 61 I HN 0.842 nan 8.210 nan 0.000 0.451 62 A N 8.206 131.028 122.820 0.003 0.000 2.328 62 A HA 0.761 5.048 4.320 -0.055 0.000 0.284 62 A C -0.200 177.405 177.584 0.035 0.000 1.160 62 A CA -0.311 51.726 52.037 -0.001 0.000 0.818 62 A CB 0.497 19.475 19.000 -0.036 0.000 1.087 62 A HN 0.642 nan 8.150 nan 0.000 0.504 63 I N 1.752 122.356 120.570 0.057 0.000 2.545 63 I HA 0.374 4.511 4.170 -0.055 0.000 0.292 63 I C 0.586 176.756 176.117 0.088 0.000 1.040 63 I CA -0.608 60.745 61.300 0.090 0.000 1.068 63 I CB 2.063 40.133 38.000 0.117 0.000 1.251 63 I HN 0.692 nan 8.210 nan 0.000 0.424 64 A N 5.683 128.563 122.820 0.100 0.000 3.051 64 A HA 0.438 4.725 4.320 -0.055 0.000 0.257 64 A C 0.158 177.807 177.584 0.107 0.000 1.785 64 A CA -0.213 51.895 52.037 0.117 0.000 1.420 64 A CB -1.053 18.016 19.000 0.116 0.000 1.063 64 A HN 0.855 nan 8.150 nan 0.000 0.630 65 C N -2.708 116.649 119.300 0.095 0.000 3.312 65 C HA 0.737 5.164 4.460 -0.055 0.000 0.332 65 C C -3.335 171.693 174.990 0.064 0.000 1.340 65 C CA -1.935 57.130 59.018 0.078 0.000 1.265 65 C CB 1.123 28.893 27.740 0.050 0.000 1.563 65 C HN 0.358 nan 8.230 nan 0.000 0.471 66 P HA 0.275 nan 4.420 nan 0.000 0.264 66 P C -0.599 176.711 177.300 0.016 0.000 1.193 66 P CA 0.343 63.472 63.100 0.048 0.000 0.763 66 P CB 0.191 31.917 31.700 0.043 0.000 0.810 67 I N 3.476 124.057 120.570 0.017 0.000 2.388 67 I HA 0.133 4.270 4.170 -0.055 0.000 0.281 67 I C 1.312 177.434 176.117 0.009 0.000 1.046 67 I CA -0.005 61.292 61.300 -0.005 0.000 1.187 67 I CB 0.355 38.351 38.000 -0.006 0.000 1.351 67 I HN 0.275 nan 8.210 nan 0.000 0.472 68 T N 4.262 118.819 114.554 0.006 0.000 2.925 68 T HA 0.241 4.558 4.350 -0.055 0.000 0.232 68 T C 1.057 175.771 174.700 0.022 0.000 1.055 68 T CA 1.042 63.154 62.100 0.021 0.000 1.419 68 T CB 0.358 69.243 68.868 0.027 0.000 1.094 68 T HN 0.710 nan 8.240 nan 0.000 0.423 69 G N -0.458 108.358 108.800 0.026 0.000 3.175 69 G HA2 0.319 4.246 3.960 -0.055 0.000 0.153 69 G HA3 0.319 4.246 3.960 -0.055 0.000 0.153 69 G C 0.315 175.232 174.900 0.029 0.000 1.216 69 G CA 0.216 45.338 45.100 0.037 0.000 0.943 69 G HN 0.418 nan 8.290 nan 0.000 0.611 70 D N -1.650 118.787 120.400 0.062 0.000 2.149 70 D HA -0.036 4.572 4.640 -0.055 0.000 0.201 70 D C 0.426 176.764 176.300 0.063 0.000 0.972 70 D CA 0.156 54.196 54.000 0.067 0.000 0.835 70 D CB 0.141 41.004 40.800 0.105 0.000 0.966 70 D HN 0.205 nan 8.370 nan 0.000 0.476 71 W N 1.470 122.711 121.300 -0.098 0.000 2.311 71 W HA 0.415 5.043 4.660 -0.053 0.000 0.310 71 W C -1.379 175.006 176.519 -0.223 0.000 1.274 71 W CA -0.603 56.652 57.345 -0.149 0.000 1.215 71 W CB 0.893 30.298 29.460 -0.091 0.000 1.227 71 W HN -0.363 nan 8.180 nan 0.000 0.523 72 V N 6.701 125.993 119.914 -1.036 0.000 2.378 72 V HA 0.573 4.661 4.120 -0.055 0.000 0.288 72 V C 0.395 175.943 176.094 -0.909 0.000 1.016 72 V CA -0.682 61.082 62.300 -0.893 0.000 0.840 72 V CB 0.464 31.567 31.823 -1.199 0.000 0.994 72 V HN 0.631 nan 8.190 nan 0.000 0.431 76 N N 0.494 119.224 118.700 0.049 0.000 2.457 76 N HA 0.115 4.822 4.740 -0.055 0.000 0.180 76 N C 0.770 176.273 175.510 -0.012 0.000 1.050 76 N CA 0.751 53.809 53.050 0.013 0.000 0.906 76 N CB 0.388 38.880 38.487 0.009 0.000 0.968 76 N HN 0.534 nan 8.380 nan 0.000 0.445 77 H N -1.232 117.793 119.070 -0.075 0.000 4.003 77 H HA 0.354 4.880 4.556 -0.051 0.000 0.368 77 H C -0.913 174.410 175.328 -0.008 0.000 1.587 77 H CA -0.494 55.465 56.048 -0.147 0.000 1.281 77 H CB 1.860 31.360 29.762 -0.436 0.000 1.104 77 H HN -0.092 nan 8.280 nan 0.000 0.776 78 T N -1.116 113.609 114.554 0.286 0.000 3.847 78 T HA 0.068 4.385 4.350 -0.055 0.000 0.174 78 T C -1.196 173.683 174.700 0.298 0.000 0.512 78 T CA -0.285 61.971 62.100 0.260 0.000 0.896 78 T CB -1.295 67.704 68.868 0.217 0.000 1.363 78 T HN 0.839 nan 8.240 nan 0.000 0.515 79 W N -0.685 120.568 121.300 -0.078 0.000 1.628 79 W HA -0.234 4.399 4.660 -0.045 0.000 0.245 79 W C 0.920 177.448 176.519 0.014 0.000 0.995 79 W CA 0.334 57.626 57.345 -0.089 0.000 0.424 79 W CB -1.910 27.415 29.460 -0.224 0.000 2.004 79 W HN 1.176 nan 8.180 nan 0.000 1.271 80 A N 1.425 124.324 122.820 0.132 0.000 2.511 80 A HA 0.491 4.778 4.320 -0.055 0.000 0.242 80 A C -0.211 177.066 177.584 -0.511 0.000 1.069 80 A CA 1.236 53.151 52.037 -0.203 0.000 0.763 80 A CB -0.238 18.820 19.000 0.096 0.000 1.001 80 A HN 0.720 nan 8.150 nan 0.000 0.498 81 F N 0.131 119.364 119.950 -1.195 0.000 2.686 81 F HA 0.687 5.180 4.527 -0.057 0.000 0.311 81 F C -0.292 174.940 175.800 -0.946 0.000 1.128 81 F CA -0.776 56.631 58.000 -0.988 0.000 0.946 81 F CB 1.230 39.943 39.000 -0.479 0.000 1.336 81 F HN 0.440 nan 8.300 nan 0.000 0.457 82 S N 2.122 117.757 115.700 -0.108 0.000 2.422 82 S HA 0.436 4.873 4.470 -0.055 0.000 0.298 82 S C 0.920 175.643 174.600 0.204 0.000 1.118 82 S CA -0.665 57.604 58.200 0.114 0.000 1.083 82 S CB 0.083 63.472 63.200 0.315 0.000 0.971 82 S HN 0.710 nan 8.310 nan 0.000 0.478 83 I N 4.682 125.331 120.570 0.133 0.000 2.163 83 I HA -0.194 3.943 4.170 -0.055 0.000 0.243 83 I C 2.770 178.947 176.117 0.100 0.000 1.085 83 I CA 1.606 63.014 61.300 0.179 0.000 1.347 83 I CB -0.672 37.393 38.000 0.108 0.000 1.044 83 I HN 0.805 nan 8.210 nan 0.000 0.408 84 A N 0.059 122.930 122.820 0.085 0.000 1.883 84 A HA -0.207 4.080 4.320 -0.055 0.000 0.217 84 A C 1.567 179.177 177.584 0.043 0.000 1.186 84 A CA 1.120 53.194 52.037 0.060 0.000 0.624 84 A CB -0.585 18.453 19.000 0.063 0.000 0.822 84 A HN 0.478 nan 8.150 nan 0.000 0.444 88 K N 1.408 121.783 120.400 -0.043 0.000 1.984 88 K HA -0.072 4.215 4.320 -0.055 0.000 0.209 88 K C 1.276 177.855 176.600 -0.036 0.000 1.046 88 K CA 1.815 58.090 56.287 -0.020 0.000 0.934 88 K CB -0.178 32.319 32.500 -0.005 0.000 0.717 88 K HN 0.101 nan 8.250 nan 0.000 0.438 89 N N 1.238 119.900 118.700 -0.063 0.000 2.132 89 N HA -0.192 4.515 4.740 -0.055 0.000 0.191 89 N C 1.762 177.219 175.510 -0.087 0.000 1.015 89 N CA 1.224 54.228 53.050 -0.075 0.000 0.864 89 N CB -0.222 38.201 38.487 -0.106 0.000 1.006 89 N HN 0.255 nan 8.380 nan 0.000 0.430 90 L N -1.063 120.074 121.223 -0.144 0.000 2.567 90 L HA 0.214 4.521 4.340 -0.055 0.000 0.225 90 L C 1.043 177.952 176.870 0.064 0.000 1.119 90 L CA 0.141 54.893 54.840 -0.147 0.000 0.871 90 L CB -0.067 41.688 42.059 -0.508 0.000 1.036 90 L HN 0.193 nan 8.230 nan 0.000 0.459 91 G N 0.076 108.920 108.800 0.073 0.000 2.221 91 G HA2 -0.299 3.628 3.960 -0.055 0.000 0.265 91 G HA3 -0.299 3.628 3.960 -0.055 0.000 0.265 91 G C 0.040 175.113 174.900 0.287 0.000 1.041 91 G CA -0.271 44.916 45.100 0.144 0.000 0.807 91 G HN 0.069 nan 8.290 nan 0.000 0.502 92 F N 0.502 120.440 119.950 -0.018 0.000 2.418 92 F HA 0.504 4.998 4.527 -0.055 0.000 0.341 92 F C 1.748 177.525 175.800 -0.039 0.000 1.120 92 F CA -0.380 57.614 58.000 -0.010 0.000 1.232 92 F CB 1.394 40.395 39.000 0.001 0.000 1.175 92 F HN 0.021 nan 8.300 nan 0.000 0.569 93 S N 0.371 116.110 115.700 0.064 0.000 2.371 93 S HA -0.076 4.361 4.470 -0.055 0.000 0.224 93 S C -0.144 174.247 174.600 -0.347 0.000 1.029 93 S CA 1.045 59.171 58.200 -0.123 0.000 0.978 93 S CB -0.269 62.881 63.200 -0.083 0.000 0.833 93 S HN 0.566 nan 8.310 nan 0.000 0.466 94 H N -0.827 118.306 119.070 0.105 0.000 2.667 94 H HA 0.567 5.089 4.556 -0.055 0.000 0.353 94 H C -0.965 174.502 175.328 0.231 0.000 1.072 94 H CA -0.492 55.630 56.048 0.123 0.000 1.214 94 H CB 1.419 31.220 29.762 0.066 0.000 1.600 94 H HN 0.023 nan 8.280 nan 0.000 0.527 95 L N 2.804 124.207 121.223 0.300 0.000 2.427 95 L HA 0.352 4.659 4.340 -0.055 0.000 0.264 95 L C -0.950 176.037 176.870 0.195 0.000 0.989 95 L CA -0.627 54.371 54.840 0.264 0.000 0.865 95 L CB 1.031 43.171 42.059 0.134 0.000 1.209 95 L HN 0.646 nan 8.230 nan 0.000 0.430 96 E N 5.032 125.355 120.200 0.205 0.000 2.174 96 E HA 0.434 4.751 4.350 -0.055 0.000 0.282 96 E C -0.591 176.093 176.600 0.140 0.000 0.992 96 E CA -0.532 55.987 56.400 0.198 0.000 0.803 96 E CB 2.571 32.445 29.700 0.290 0.000 1.090 96 E HN 0.391 nan 8.360 nan 0.000 0.396 97 I N 5.366 126.000 120.570 0.107 0.000 2.418 97 I HA 0.410 4.548 4.170 -0.055 0.000 0.287 97 I C 0.409 176.538 176.117 0.020 0.000 1.008 97 I CA -0.675 60.673 61.300 0.079 0.000 1.104 97 I CB 0.934 39.005 38.000 0.118 0.000 1.264 97 I HN 0.431 nan 8.210 nan 0.000 0.438 98 I N 2.983 123.541 120.570 -0.019 0.000 3.002 98 I HA 0.550 4.687 4.170 -0.055 0.000 0.310 98 I C -0.186 175.918 176.117 -0.022 0.000 1.087 98 I CA -0.858 60.397 61.300 -0.075 0.000 1.017 98 I CB 2.325 40.182 38.000 -0.238 0.000 1.226 98 I HN 0.479 nan 8.210 nan 0.000 0.443 99 N N 2.578 121.275 118.700 -0.004 0.000 2.444 99 N HA -0.052 4.655 4.740 -0.055 0.000 0.255 99 N C 0.493 176.032 175.510 0.049 0.000 1.255 99 N CA 0.217 53.295 53.050 0.048 0.000 0.933 99 N CB 1.119 39.654 38.487 0.081 0.000 1.143 99 N HN 0.865 nan 8.380 nan 0.000 0.453 100 D N 2.298 122.754 120.400 0.092 0.000 2.178 100 D HA -0.187 4.420 4.640 -0.055 0.000 0.201 100 D C 1.447 177.723 176.300 -0.040 0.000 0.980 100 D CA 1.446 55.468 54.000 0.036 0.000 0.842 100 D CB -0.516 40.326 40.800 0.069 0.000 0.948 100 D HN 0.532 nan 8.370 nan 0.000 0.472 101 F N 0.964 120.912 119.950 -0.003 0.000 2.416 101 F HA 0.021 4.511 4.527 -0.061 0.000 0.296 101 F C 2.572 178.361 175.800 -0.018 0.000 1.099 101 F CA 0.801 58.799 58.000 -0.004 0.000 1.427 101 F CB -0.178 38.838 39.000 0.027 0.000 1.079 101 F HN -0.120 nan 8.300 nan 0.000 0.536 102 T N 0.288 114.906 114.554 0.106 0.000 2.597 102 T HA -0.334 3.983 4.350 -0.055 0.000 0.267 102 T C 2.318 176.982 174.700 -0.059 0.000 1.053 102 T CA 1.645 63.754 62.100 0.014 0.000 1.165 102 T CB -0.781 68.068 68.868 -0.032 0.000 0.863 102 T HN 0.319 nan 8.240 nan 0.000 0.427 103 A N 0.934 123.696 122.820 -0.097 0.000 1.873 103 A HA -0.124 4.163 4.320 -0.055 0.000 0.218 103 A C 2.637 180.116 177.584 -0.175 0.000 1.193 103 A CA 1.985 53.946 52.037 -0.128 0.000 0.629 103 A CB -1.197 17.727 19.000 -0.127 0.000 0.826 103 A HN 0.375 nan 8.150 nan 0.000 0.447 104 V N 1.099 120.861 119.914 -0.253 0.000 2.407 104 V HA -0.156 3.931 4.120 -0.055 0.000 0.248 104 V C 1.987 177.931 176.094 -0.250 0.000 1.055 104 V CA 1.480 63.585 62.300 -0.324 0.000 1.049 104 V CB -1.313 30.178 31.823 -0.552 0.000 0.662 104 V HN 0.785 nan 8.190 nan 0.000 0.455 108 I N 1.393 121.724 120.570 -0.398 0.000 2.151 108 I HA -0.106 4.031 4.170 -0.055 0.000 0.243 108 I C -1.224 174.635 176.117 -0.429 0.000 1.080 108 I CA 1.237 62.206 61.300 -0.551 0.000 1.339 108 I CB -1.206 36.238 38.000 -0.927 0.000 1.039 108 I HN 0.252 nan 8.210 nan 0.000 0.409 112 K N 0.892 121.456 120.400 0.273 0.000 2.295 112 K HA 0.481 4.768 4.320 -0.055 0.000 0.239 112 K C 0.083 176.674 176.600 -0.015 0.000 0.991 112 K CA -1.070 55.264 56.287 0.079 0.000 0.845 112 K CB 1.877 34.405 32.500 0.046 0.000 1.197 112 K HN 0.232 nan 8.250 nan 0.000 0.441 113 K N 1.926 122.297 120.400 -0.049 0.000 2.173 113 K HA -0.221 4.066 4.320 -0.055 0.000 0.207 113 K C 1.699 178.255 176.600 -0.074 0.000 1.046 113 K CA 1.659 57.914 56.287 -0.053 0.000 0.929 113 K CB -0.112 32.366 32.500 -0.036 0.000 0.720 113 K HN 0.768 nan 8.250 nan 0.000 0.453 114 E N -0.692 119.406 120.200 -0.171 0.000 2.204 114 E HA -0.194 4.123 4.350 -0.055 0.000 0.194 114 E C 0.867 177.364 176.600 -0.172 0.000 0.989 114 E CA 1.227 57.501 56.400 -0.211 0.000 0.824 114 E CB -0.380 29.141 29.700 -0.299 0.000 0.756 114 E HN 0.567 nan 8.360 nan 0.000 0.477 115 H N -0.380 118.710 119.070 0.034 0.000 2.547 115 H HA 0.188 4.710 4.556 -0.056 0.000 0.266 115 H C -0.382 174.989 175.328 0.072 0.000 0.988 115 H CA -0.470 55.616 56.048 0.065 0.000 1.147 115 H CB 0.347 30.182 29.762 0.121 0.000 1.365 115 H HN 0.032 nan 8.280 nan 0.000 0.589 116 L N 1.211 122.514 121.223 0.134 0.000 2.365 116 L HA 0.419 4.726 4.340 -0.055 0.000 0.273 116 L C -0.476 176.474 176.870 0.133 0.000 1.000 116 L CA -0.850 54.071 54.840 0.135 0.000 0.819 116 L CB 1.891 43.963 42.059 0.021 0.000 1.284 116 L HN 0.121 nan 8.230 nan 0.000 0.418 117 I N 2.336 123.021 120.570 0.193 0.000 2.439 117 I HA 0.319 4.456 4.170 -0.055 0.000 0.285 117 I C -0.111 176.084 176.117 0.130 0.000 1.021 117 I CA -0.603 60.765 61.300 0.114 0.000 1.091 117 I CB 1.940 40.008 38.000 0.115 0.000 1.242 117 I HN 0.586 nan 8.210 nan 0.000 0.439 118 Q N 5.370 125.165 119.800 -0.009 0.000 2.304 118 Q HA 0.324 4.631 4.340 -0.055 0.000 0.260 118 Q C -1.463 174.291 176.000 -0.410 0.000 0.965 118 Q CA -0.115 55.620 55.803 -0.115 0.000 0.898 118 Q CB 0.787 29.466 28.738 -0.099 0.000 1.196 118 Q HN 0.487 nan 8.270 nan 0.000 0.402 119 F N 3.472 123.314 119.950 -0.179 0.000 2.371 119 F HA 0.470 4.965 4.527 -0.053 0.000 0.343 119 F C 0.783 176.498 175.800 -0.141 0.000 1.150 119 F CA 0.306 58.239 58.000 -0.112 0.000 1.220 119 F CB 0.965 39.920 39.000 -0.074 0.000 1.475 119 F HN 0.842 nan 8.300 nan 0.000 0.521 120 G N 0.245 108.993 108.800 -0.087 0.000 2.728 120 G HA2 0.376 4.303 3.960 -0.055 0.000 0.294 120 G HA3 0.376 4.303 3.960 -0.055 0.000 0.294 120 G C 0.172 174.961 174.900 -0.185 0.000 1.342 120 G CA -0.239 44.799 45.100 -0.103 0.000 0.866 120 G HN 1.507 nan 8.290 nan 0.000 0.534 121 G N -1.603 107.083 108.800 -0.190 0.000 2.692 121 G HA2 0.384 4.311 3.960 -0.055 0.000 0.248 121 G HA3 0.384 4.311 3.960 -0.055 0.000 0.248 121 G C 0.918 175.723 174.900 -0.157 0.000 1.340 121 G CA 1.727 46.708 45.100 -0.199 0.000 0.896 121 G HN 2.635 nan 8.290 nan 0.000 0.570 122 A N -1.459 121.298 122.820 -0.104 0.000 2.939 122 A HA 0.811 5.098 4.320 -0.055 0.000 0.207 122 A C 0.407 177.988 177.584 -0.005 0.000 1.881 122 A CA 0.851 52.858 52.037 -0.051 0.000 1.796 122 A CB 0.351 19.334 19.000 -0.029 0.000 1.411 122 A HN 0.792 nan 8.150 nan 0.000 0.422 123 E N 0.412 120.634 120.200 0.037 0.000 2.277 123 E HA 0.517 4.834 4.350 -0.055 0.000 0.266 123 E C -2.711 173.963 176.600 0.123 0.000 0.901 123 E CA -2.143 54.311 56.400 0.091 0.000 0.782 123 E CB 1.025 30.772 29.700 0.078 0.000 1.228 123 E HN 0.200 nan 8.360 nan 0.000 0.424 124 P HA 0.046 nan 4.420 nan 0.000 0.269 124 P C -0.448 176.962 177.300 0.183 0.000 1.209 124 P CA -0.228 63.005 63.100 0.222 0.000 0.776 124 P CB 0.438 32.301 31.700 0.272 0.000 0.876 125 V N 3.104 123.143 119.914 0.208 0.000 2.364 125 V HA 0.112 4.199 4.120 -0.055 0.000 0.272 125 V C 0.737 176.945 176.094 0.189 0.000 1.036 125 V CA -0.544 61.854 62.300 0.163 0.000 0.880 125 V CB 0.422 32.330 31.823 0.142 0.000 0.991 125 V HN 0.462 nan 8.190 nan 0.000 0.460 126 E N 3.155 123.436 120.200 0.136 0.000 2.415 126 E HA 0.245 4.562 4.350 -0.055 0.000 0.263 126 E C 1.299 177.945 176.600 0.076 0.000 0.995 126 E CA 1.213 57.690 56.400 0.128 0.000 0.915 126 E CB 0.934 30.670 29.700 0.060 0.000 0.951 126 E HN 1.030 nan 8.360 nan 0.000 0.449 127 G N 3.276 112.117 108.800 0.068 0.000 2.162 127 G HA2 -0.252 3.676 3.960 -0.055 0.000 0.260 127 G HA3 -0.252 3.676 3.960 -0.055 0.000 0.260 127 G C 0.314 175.282 174.900 0.114 0.000 0.976 127 G CA 0.368 45.353 45.100 -0.192 0.000 0.655 127 G HN 0.341 nan 8.290 nan 0.000 0.533 128 K N 0.676 121.264 120.400 0.313 0.000 2.098 128 K HA 0.499 4.786 4.320 -0.055 0.000 0.261 128 K C -2.263 174.606 176.600 0.447 0.000 0.987 128 K CA -2.132 54.364 56.287 0.348 0.000 0.916 128 K CB 1.005 33.730 32.500 0.375 0.000 1.039 128 K HN 0.020 nan 8.250 nan 0.000 0.455 129 P HA 0.123 nan 4.420 nan 0.000 0.268 129 P C -0.350 177.127 177.300 0.295 0.000 1.208 129 P CA 0.226 63.538 63.100 0.353 0.000 0.777 129 P CB 0.423 32.269 31.700 0.242 0.000 0.875 130 I N 0.713 121.443 120.570 0.268 0.000 2.509 130 I HA 0.575 4.712 4.170 -0.055 0.000 0.293 130 I C -0.102 176.132 176.117 0.196 0.000 1.020 130 I CA -0.872 60.559 61.300 0.219 0.000 1.088 130 I CB 2.057 40.089 38.000 0.054 0.000 1.267 130 I HN 0.285 nan 8.210 nan 0.000 0.430 131 A N 5.396 128.329 122.820 0.188 0.000 2.340 131 A HA 0.828 5.115 4.320 -0.055 0.000 0.331 131 A C -1.214 176.482 177.584 0.187 0.000 1.140 131 A CA -0.606 51.417 52.037 -0.023 0.000 0.801 131 A CB 1.878 20.845 19.000 -0.054 0.000 1.234 131 A HN 0.501 nan 8.150 nan 0.000 0.469 132 V N 3.419 123.416 119.914 0.137 0.000 2.638 132 V HA 0.842 4.930 4.120 -0.055 0.000 0.306 132 V C -1.424 174.946 176.094 0.460 0.000 1.052 132 V CA -0.554 61.960 62.300 0.356 0.000 0.885 132 V CB 1.466 33.441 31.823 0.254 0.000 0.999 132 V HN 1.185 nan 8.190 nan 0.000 0.424 133 Y N 3.547 124.018 120.300 0.284 0.000 2.615 133 Y HA 0.995 5.514 4.550 -0.052 0.000 0.341 133 Y C -0.286 175.782 175.900 0.280 0.000 1.089 133 Y CA -0.613 57.565 58.100 0.130 0.000 1.049 133 Y CB 2.150 40.705 38.460 0.159 0.000 1.296 133 Y HN 0.948 nan 8.280 nan 0.000 0.470 134 G N 0.232 109.034 108.800 0.003 0.000 2.755 134 G HA2 0.591 4.518 3.960 -0.055 0.000 0.297 134 G HA3 0.591 4.518 3.960 -0.055 0.000 0.297 134 G C -2.032 172.882 174.900 0.022 0.000 1.441 134 G CA -0.566 44.578 45.100 0.073 0.000 0.964 134 G HN 1.039 nan 8.290 nan 0.000 0.540 135 A N 0.515 123.346 122.820 0.019 0.000 2.260 135 A HA 0.944 5.231 4.320 -0.055 0.000 0.308 135 A C 0.770 178.410 177.584 0.093 0.000 1.254 135 A CA 0.481 52.571 52.037 0.089 0.000 0.874 135 A CB 0.996 20.167 19.000 0.285 0.000 1.153 135 A HN 1.893 nan 8.150 nan 0.000 0.527 136 G N 0.167 109.012 108.800 0.075 0.000 3.100 136 G HA2 0.397 4.324 3.960 -0.055 0.000 0.174 136 G HA3 0.397 4.324 3.960 -0.055 0.000 0.174 136 G C 0.972 175.895 174.900 0.038 0.000 1.136 136 G CA 0.615 45.746 45.100 0.051 0.000 0.881 136 G HN 0.978 nan 8.290 nan 0.000 0.616 137 T N -1.553 113.022 114.554 0.034 0.000 2.833 137 T HA 0.312 4.629 4.350 -0.055 0.000 0.269 137 T C 1.202 175.921 174.700 0.032 0.000 1.054 137 T CA 1.664 63.778 62.100 0.024 0.000 1.135 137 T CB -0.309 68.570 68.868 0.020 0.000 0.869 137 T HN 1.140 nan 8.240 nan 0.000 0.466 138 G N 0.289 109.114 108.800 0.041 0.000 3.105 138 G HA2 0.600 4.527 3.960 -0.055 0.000 0.277 138 G HA3 0.600 4.527 3.960 -0.055 0.000 0.277 138 G C -1.852 173.026 174.900 -0.038 0.000 1.375 138 G CA -0.998 44.112 45.100 0.016 0.000 0.962 138 G HN 0.330 nan 8.290 nan 0.000 0.541 139 L N 1.260 122.398 121.223 -0.142 0.000 2.280 139 L HA 0.753 5.060 4.340 -0.055 0.000 0.287 139 L C 0.486 177.136 176.870 -0.367 0.000 1.023 139 L CA -0.576 54.116 54.840 -0.245 0.000 0.819 139 L CB 0.794 42.663 42.059 -0.317 0.000 1.212 139 L HN 0.664 nan 8.230 nan 0.000 0.420 140 G N 4.118 112.535 108.800 -0.639 0.000 2.410 140 G HA2 0.664 4.591 3.960 -0.055 0.000 0.330 140 G HA3 0.664 4.591 3.960 -0.055 0.000 0.330 140 G C -1.555 172.662 174.900 -1.138 0.000 1.142 140 G CA -0.489 43.921 45.100 -1.151 0.000 0.902 140 G HN 0.530 nan 8.290 nan 0.000 0.491 141 V N -0.041 119.528 119.914 -0.575 0.000 2.851 141 V HA 0.846 4.933 4.120 -0.055 0.000 0.307 141 V C -0.073 176.045 176.094 0.041 0.000 1.129 141 V CA -0.416 61.790 62.300 -0.156 0.000 0.932 141 V CB 1.435 33.285 31.823 0.044 0.000 1.024 141 V HN 1.406 nan 8.190 nan 0.000 0.426 142 A N 2.681 125.561 122.820 0.099 0.000 2.606 142 A HA 0.936 5.223 4.320 -0.055 0.000 0.293 142 A C -1.671 175.893 177.584 -0.035 0.000 1.082 142 A CA -0.530 51.594 52.037 0.145 0.000 0.685 142 A CB 1.774 20.902 19.000 0.214 0.000 1.284 142 A HN 0.963 nan 8.150 nan 0.000 0.408 143 H N -0.875 118.269 119.070 0.124 0.000 2.731 143 H HA 0.781 5.305 4.556 -0.054 0.000 0.368 143 H C -1.245 174.151 175.328 0.114 0.000 1.168 143 H CA -0.564 55.554 56.048 0.118 0.000 1.181 143 H CB 1.810 31.634 29.762 0.103 0.000 1.743 143 H HN 0.535 nan 8.280 nan 0.000 0.547 144 L N 2.306 123.667 121.223 0.230 0.000 2.409 144 L HA 0.578 4.885 4.340 -0.055 0.000 0.272 144 L C -1.238 175.870 176.870 0.397 0.000 0.980 144 L CA -0.773 54.203 54.840 0.226 0.000 0.826 144 L CB 1.568 43.633 42.059 0.009 0.000 1.268 144 L HN 0.580 nan 8.230 nan 0.000 0.407 145 V N 0.698 120.888 119.914 0.459 0.000 2.769 145 V HA 0.562 4.649 4.120 -0.055 0.000 0.312 145 V C -0.623 175.711 176.094 0.399 0.000 1.061 145 V CA -0.630 61.949 62.300 0.465 0.000 0.931 145 V CB 1.735 33.711 31.823 0.254 0.000 1.010 145 V HN 0.838 nan 8.190 nan 0.000 0.433 146 H N 2.798 121.865 119.070 -0.006 0.000 2.690 146 H HA 0.626 5.149 4.556 -0.055 0.000 0.289 146 H C -1.486 173.711 175.328 -0.218 0.000 1.089 146 H CA -0.117 55.643 56.048 -0.480 0.000 1.299 146 H CB 1.542 30.693 29.762 -1.019 0.000 1.405 146 H HN 0.636 nan 8.280 nan 0.000 0.463 147 V N 6.274 125.946 119.914 -0.404 0.000 2.376 147 V HA 0.036 4.123 4.120 -0.055 0.000 0.287 147 V C 0.332 176.240 176.094 -0.311 0.000 1.015 147 V CA -0.883 61.276 62.300 -0.234 0.000 0.834 147 V CB 1.291 33.060 31.823 -0.090 0.000 1.001 147 V HN 0.970 nan 8.190 nan 0.000 0.428 148 D N 4.195 124.447 120.400 -0.247 0.000 2.803 148 D HA -0.194 4.413 4.640 -0.055 0.000 0.233 148 D C 0.901 177.057 176.300 -0.239 0.000 1.182 148 D CA 0.979 54.872 54.000 -0.178 0.000 0.726 148 D CB -0.078 40.661 40.800 -0.102 0.000 0.987 148 D HN 0.913 nan 8.370 nan 0.000 0.412 149 K N -2.125 118.068 120.400 -0.346 0.000 3.609 149 K HA -0.253 4.035 4.320 -0.055 0.000 0.277 149 K C 0.397 176.791 176.600 -0.345 0.000 1.196 149 K CA 2.011 58.156 56.287 -0.238 0.000 1.022 149 K CB -0.806 31.639 32.500 -0.092 0.000 1.292 149 K HN 0.760 nan 8.250 nan 0.000 0.484 150 R N -0.907 119.274 120.500 -0.531 0.000 2.795 150 R HA 0.565 4.872 4.340 -0.055 0.000 0.275 150 R C -1.131 174.939 176.300 -0.384 0.000 0.981 150 R CA -0.954 54.952 56.100 -0.323 0.000 0.917 150 R CB 0.931 31.168 30.300 -0.105 0.000 1.202 150 R HN 0.037 nan 8.270 nan 0.000 0.469 151 W N 1.609 122.896 121.300 -0.022 0.000 2.287 151 W HA 0.413 5.042 4.660 -0.052 0.000 0.313 151 W C -0.415 176.119 176.519 0.024 0.000 1.267 151 W CA -0.446 56.929 57.345 0.051 0.000 1.201 151 W CB 1.623 31.144 29.460 0.101 0.000 1.196 151 W HN 0.141 nan 8.180 nan 0.000 0.536 152 V N 3.472 123.566 119.914 0.299 0.000 2.495 152 V HA 0.299 4.386 4.120 -0.055 0.000 0.298 152 V C -0.027 176.191 176.094 0.206 0.000 1.031 152 V CA -0.970 61.445 62.300 0.192 0.000 0.871 152 V CB 1.587 33.479 31.823 0.115 0.000 0.988 152 V HN 0.477 nan 8.190 nan 0.000 0.432 153 S N 5.203 121.002 115.700 0.165 0.000 2.499 153 S HA 0.653 5.091 4.470 -0.055 0.000 0.279 153 S C -0.583 174.098 174.600 0.135 0.000 1.219 153 S CA -0.537 57.748 58.200 0.142 0.000 1.062 153 S CB 0.287 63.550 63.200 0.105 0.000 0.978 153 S HN 0.574 nan 8.310 nan 0.000 0.489 154 L N 6.835 128.152 121.223 0.156 0.000 2.356 154 L HA 0.408 4.716 4.340 -0.055 0.000 0.264 154 L C -2.308 174.661 176.870 0.164 0.000 1.029 154 L CA -1.970 52.959 54.840 0.147 0.000 0.897 154 L CB 1.252 43.399 42.059 0.148 0.000 1.256 154 L HN 0.464 nan 8.230 nan 0.000 0.444 155 P HA 0.471 nan 4.420 nan 0.000 0.274 155 P C 0.085 177.463 177.300 0.129 0.000 1.237 155 P CA -0.139 63.037 63.100 0.127 0.000 0.793 155 P CB 1.473 33.226 31.700 0.089 0.000 0.977 156 G N 0.111 108.991 108.800 0.134 0.000 2.494 156 G HA2 0.344 4.271 3.960 -0.055 0.000 0.308 156 G HA3 0.344 4.271 3.960 -0.055 0.000 0.308 156 G C -1.256 173.717 174.900 0.121 0.000 1.263 156 G CA -0.409 44.763 45.100 0.120 0.000 0.840 156 G HN 0.314 nan 8.290 nan 0.000 0.479 157 E N 0.373 120.653 120.200 0.133 0.000 3.385 157 E HA 0.238 4.555 4.350 -0.055 0.000 0.206 157 E C 1.504 178.197 176.600 0.154 0.000 0.997 157 E CA 0.167 56.677 56.400 0.183 0.000 1.278 157 E CB 0.721 30.574 29.700 0.255 0.000 1.165 157 E HN 0.636 nan 8.360 nan 0.000 0.452 158 G N 0.563 109.431 108.800 0.114 0.000 2.501 158 G HA2 -0.220 3.708 3.960 -0.055 0.000 0.220 158 G HA3 -0.220 3.708 3.960 -0.055 0.000 0.220 158 G C 1.387 176.382 174.900 0.159 0.000 1.114 158 G CA 0.785 45.972 45.100 0.145 0.000 0.757 158 G HN 0.396 nan 8.290 nan 0.000 0.559 159 G N -0.669 108.095 108.800 -0.060 0.000 2.509 159 G HA2 -0.100 3.827 3.960 -0.055 0.000 0.218 159 G HA3 -0.100 3.827 3.960 -0.055 0.000 0.218 159 G C 1.297 175.985 174.900 -0.354 0.000 1.124 159 G CA 0.422 45.352 45.100 -0.284 0.000 0.776 159 G HN 0.564 nan 8.290 nan 0.000 0.547 160 H N -0.280 118.858 119.070 0.113 0.000 2.549 160 H HA 0.178 4.701 4.556 -0.056 0.000 0.279 160 H C 1.314 176.769 175.328 0.213 0.000 1.018 160 H CA -0.039 56.091 56.048 0.138 0.000 1.175 160 H CB -0.127 29.700 29.762 0.109 0.000 1.485 160 H HN 0.277 nan 8.280 nan 0.000 0.543 161 V N -0.234 119.837 119.914 0.263 0.000 3.237 161 V HA 0.052 4.139 4.120 -0.055 0.000 0.305 161 V C 0.479 176.746 176.094 0.289 0.000 1.096 161 V CA -0.981 61.470 62.300 0.252 0.000 1.130 161 V CB 0.871 32.806 31.823 0.187 0.000 1.048 161 V HN -0.009 nan 8.190 nan 0.000 0.484 162 D N 1.463 122.035 120.400 0.285 0.000 2.506 162 D HA 0.065 4.672 4.640 -0.055 0.000 0.234 162 D C -0.273 176.136 176.300 0.182 0.000 1.143 162 D CA 0.334 54.465 54.000 0.219 0.000 0.871 162 D CB 0.234 41.148 40.800 0.190 0.000 1.190 162 D HN 0.665 nan 8.370 nan 0.000 0.459 163 F N 1.419 121.356 119.950 -0.023 0.000 2.504 163 F HA 0.311 4.808 4.527 -0.049 0.000 0.369 163 F C -0.062 175.746 175.800 0.013 0.000 1.082 163 F CA -1.420 56.580 58.000 0.000 0.000 1.216 163 F CB 0.385 39.360 39.000 -0.042 0.000 1.108 163 F HN 0.255 nan 8.300 nan 0.000 0.554 164 A N 8.914 131.472 122.820 -0.436 0.000 2.690 164 A HA 0.473 4.760 4.320 -0.055 0.000 0.342 164 A C -2.550 174.615 177.584 -0.699 0.000 1.410 164 A CA -1.479 50.272 52.037 -0.476 0.000 0.958 164 A CB -0.861 18.024 19.000 -0.192 0.000 1.153 164 A HN 0.575 nan 8.150 nan 0.000 0.497 165 P HA 0.148 nan 4.420 nan 0.000 0.271 165 P C -0.066 177.074 177.300 -0.267 0.000 1.216 165 P CA 0.030 62.755 63.100 -0.627 0.000 0.771 165 P CB 0.878 32.298 31.700 -0.467 0.000 0.864 166 N N -0.335 118.283 118.700 -0.137 0.000 2.254 166 N HA 0.022 4.729 4.740 -0.055 0.000 0.190 166 N C 0.551 176.035 175.510 -0.043 0.000 1.107 166 N CA -0.138 52.863 53.050 -0.081 0.000 0.869 166 N CB 0.380 38.834 38.487 -0.056 0.000 0.983 166 N HN 0.499 nan 8.380 nan 0.000 0.487 167 S N -1.049 114.636 115.700 -0.025 0.000 2.810 167 S HA 0.243 4.680 4.470 -0.055 0.000 0.315 167 S C 0.669 175.268 174.600 -0.001 0.000 1.138 167 S CA -0.663 57.535 58.200 -0.005 0.000 0.889 167 S CB 1.788 64.997 63.200 0.016 0.000 1.236 167 S HN 0.071 nan 8.310 nan 0.000 0.548 168 E N -0.072 120.132 120.200 0.007 0.000 2.216 168 E HA -0.047 4.270 4.350 -0.055 0.000 0.192 168 E C 1.681 178.294 176.600 0.022 0.000 0.988 168 E CA 0.875 57.280 56.400 0.008 0.000 0.834 168 E CB -0.072 29.632 29.700 0.007 0.000 0.772 168 E HN 0.716 nan 8.360 nan 0.000 0.479 169 E N 0.405 120.624 120.200 0.032 0.000 2.051 169 E HA -0.158 4.159 4.350 -0.055 0.000 0.189 169 E C 1.692 178.336 176.600 0.073 0.000 0.979 169 E CA 0.712 57.139 56.400 0.045 0.000 0.803 169 E CB 0.131 29.860 29.700 0.047 0.000 0.761 169 E HN 0.301 nan 8.360 nan 0.000 0.451 170 E N 0.147 120.402 120.200 0.092 0.000 2.150 170 E HA -0.140 4.177 4.350 -0.055 0.000 0.193 170 E C 1.918 178.619 176.600 0.168 0.000 0.985 170 E CA 0.677 57.180 56.400 0.172 0.000 0.814 170 E CB 0.006 29.819 29.700 0.188 0.000 0.752 170 E HN 0.254 nan 8.360 nan 0.000 0.466 171 A N 1.179 124.038 122.820 0.065 0.000 1.930 171 A HA -0.133 4.154 4.320 -0.055 0.000 0.217 171 A C 2.130 179.752 177.584 0.063 0.000 1.175 171 A CA 0.786 52.847 52.037 0.040 0.000 0.627 171 A CB -0.423 18.576 19.000 -0.002 0.000 0.815 171 A HN 0.127 nan 8.150 nan 0.000 0.443 172 I N -0.269 120.334 120.570 0.055 0.000 2.226 172 I HA -0.269 3.868 4.170 -0.055 0.000 0.245 172 I C 2.284 178.434 176.117 0.055 0.000 1.100 172 I CA 1.313 62.639 61.300 0.043 0.000 1.374 172 I CB -0.212 37.805 38.000 0.029 0.000 1.057 172 I HN 0.327 nan 8.210 nan 0.000 0.413 173 I N 0.019 120.637 120.570 0.081 0.000 2.208 173 I HA -0.327 3.810 4.170 -0.055 0.000 0.245 173 I C 2.509 178.691 176.117 0.109 0.000 1.097 173 I CA 1.212 62.559 61.300 0.079 0.000 1.363 173 I CB -0.357 37.694 38.000 0.084 0.000 1.051 173 I HN 0.266 nan 8.210 nan 0.000 0.413 174 L N 1.156 122.508 121.223 0.215 0.000 1.990 174 L HA -0.261 4.046 4.340 -0.055 0.000 0.213 174 L C 2.440 179.373 176.870 0.105 0.000 1.072 174 L CA 2.132 57.110 54.840 0.230 0.000 0.755 174 L CB -0.676 41.525 42.059 0.237 0.000 0.889 174 L HN 0.149 nan 8.230 nan 0.000 0.432 175 E N -0.111 120.132 120.200 0.072 0.000 2.110 175 E HA -0.202 4.115 4.350 -0.055 0.000 0.193 175 E C 2.050 178.668 176.600 0.030 0.000 0.988 175 E CA 1.751 58.176 56.400 0.042 0.000 0.804 175 E CB -0.451 29.266 29.700 0.030 0.000 0.745 175 E HN 0.660 nan 8.360 nan 0.000 0.458 176 I N -0.082 120.503 120.570 0.025 0.000 2.179 176 I HA -0.281 3.856 4.170 -0.055 0.000 0.242 176 I C 2.207 178.326 176.117 0.003 0.000 1.088 176 I CA 0.975 62.279 61.300 0.007 0.000 1.357 176 I CB -0.166 37.831 38.000 -0.005 0.000 1.051 176 I HN 0.147 nan 8.210 nan 0.000 0.409 177 L N -0.411 120.816 121.223 0.006 0.000 2.093 177 L HA -0.162 4.145 4.340 -0.055 0.000 0.208 177 L C 2.718 179.593 176.870 0.008 0.000 1.085 177 L CA 0.827 55.665 54.840 -0.004 0.000 0.755 177 L CB -0.657 41.387 42.059 -0.026 0.000 0.904 177 L HN 0.207 nan 8.230 nan 0.000 0.435 178 R N 0.726 121.240 120.500 0.023 0.000 2.083 178 R HA -0.169 4.139 4.340 -0.055 0.000 0.237 178 R C 2.270 178.584 176.300 0.023 0.000 1.137 178 R CA 1.784 57.900 56.100 0.028 0.000 0.951 178 R CB -0.471 29.851 30.300 0.037 0.000 0.851 178 R HN 0.356 nan 8.270 nan 0.000 0.434 179 A N 1.334 124.165 122.820 0.018 0.000 1.883 179 A HA -0.171 4.116 4.320 -0.055 0.000 0.217 179 A C 1.987 179.578 177.584 0.012 0.000 1.186 179 A CA 1.604 53.650 52.037 0.014 0.000 0.624 179 A CB -0.328 18.678 19.000 0.009 0.000 0.822 179 A HN 0.314 nan 8.150 nan 0.000 0.444 180 E N -0.219 119.985 120.200 0.008 0.000 2.072 180 E HA 0.012 4.329 4.350 -0.055 0.000 0.190 180 E C 1.178 177.785 176.600 0.011 0.000 0.982 180 E CA 1.136 57.540 56.400 0.006 0.000 0.803 180 E CB -0.387 29.312 29.700 -0.001 0.000 0.755 180 E HN 0.848 nan 8.360 nan 0.000 0.453 181 I N -3.590 116.988 120.570 0.014 0.000 3.654 181 I HA 0.613 4.750 4.170 -0.055 0.000 0.278 181 I C 1.205 177.342 176.117 0.034 0.000 1.193 181 I CA -0.847 60.466 61.300 0.022 0.000 1.087 181 I CB 0.896 38.907 38.000 0.019 0.000 1.372 181 I HN -0.143 nan 8.210 nan 0.000 0.507 182 G N -0.923 107.908 108.800 0.052 0.000 3.348 182 G HA2 0.112 4.039 3.960 -0.055 0.000 0.180 182 G HA3 0.112 4.039 3.960 -0.055 0.000 0.180 182 G C -0.110 174.850 174.900 0.100 0.000 1.915 182 G CA -0.221 44.924 45.100 0.075 0.000 0.937 182 G HN 0.842 nan 8.290 nan 0.000 0.564 183 H N 0.145 119.238 119.070 0.039 0.000 3.209 183 H HA 0.006 4.530 4.556 -0.054 0.000 0.297 183 H C -0.571 174.798 175.328 0.068 0.000 0.936 183 H CA 0.159 56.239 56.048 0.053 0.000 1.392 183 H CB 0.196 29.988 29.762 0.050 0.000 1.349 183 H HN -0.055 nan 8.280 nan 0.000 0.568 184 V N 6.990 126.662 119.914 -0.403 0.000 2.304 184 V HA 0.048 4.135 4.120 -0.055 0.000 0.269 184 V C 0.583 176.429 176.094 -0.412 0.000 1.036 184 V CA -0.343 61.792 62.300 -0.274 0.000 0.840 184 V CB 0.690 32.488 31.823 -0.041 0.000 1.036 184 V HN 0.799 nan 8.190 nan 0.000 0.466 185 S N 4.360 119.882 115.700 -0.295 0.000 2.645 185 S HA 0.565 5.002 4.470 -0.055 0.000 0.266 185 S C 1.520 176.128 174.600 0.013 0.000 1.258 185 S CA 0.065 58.228 58.200 -0.061 0.000 0.990 185 S CB 1.692 64.993 63.200 0.167 0.000 0.967 185 S HN 0.922 nan 8.310 nan 0.000 0.556 186 A N 0.467 123.334 122.820 0.077 0.000 1.940 186 A HA -0.148 4.139 4.320 -0.055 0.000 0.219 186 A C 2.104 179.581 177.584 -0.178 0.000 1.176 186 A CA 1.887 53.917 52.037 -0.011 0.000 0.631 186 A CB -1.247 17.727 19.000 -0.042 0.000 0.814 186 A HN 1.015 nan 8.150 nan 0.000 0.446 187 E N -0.682 119.424 120.200 -0.156 0.000 2.153 187 E HA -0.235 4.082 4.350 -0.055 0.000 0.194 187 E C 2.028 178.574 176.600 -0.091 0.000 0.988 187 E CA 0.886 57.196 56.400 -0.150 0.000 0.811 187 E CB -0.059 29.559 29.700 -0.137 0.000 0.746 187 E HN 0.393 nan 8.360 nan 0.000 0.466 188 R N -0.563 119.886 120.500 -0.084 0.000 2.261 188 R HA -0.075 4.232 4.340 -0.055 0.000 0.236 188 R C 1.592 177.803 176.300 -0.148 0.000 1.141 188 R CA 0.811 56.853 56.100 -0.096 0.000 1.001 188 R CB 0.072 30.305 30.300 -0.110 0.000 0.866 188 R HN 0.128 nan 8.270 nan 0.000 0.468 189 V N -1.413 118.377 119.914 -0.206 0.000 3.408 189 V HA 0.233 4.320 4.120 -0.055 0.000 0.263 189 V C -0.197 175.850 176.094 -0.080 0.000 1.503 189 V CA -0.020 62.142 62.300 -0.231 0.000 1.046 189 V CB 0.587 32.054 31.823 -0.593 0.000 0.851 189 V HN 0.013 nan 8.190 nan 0.000 0.435 190 L N 2.030 123.188 121.223 -0.109 0.000 2.387 190 L HA 0.666 4.973 4.340 -0.055 0.000 0.259 190 L C -0.413 176.508 176.870 0.086 0.000 1.050 190 L CA 0.138 54.943 54.840 -0.060 0.000 0.922 190 L CB 0.918 42.779 42.059 -0.329 0.000 1.280 190 L HN 0.393 nan 8.230 nan 0.000 0.449 191 S N -0.565 115.300 115.700 0.275 0.000 2.707 191 S HA 0.267 4.704 4.470 -0.055 0.000 0.270 191 S C 0.578 175.236 174.600 0.096 0.000 1.031 191 S CA -0.289 57.996 58.200 0.142 0.000 0.866 191 S CB 0.597 63.821 63.200 0.039 0.000 1.114 191 S HN 0.405 nan 8.310 nan 0.000 0.465 192 G N 1.090 109.904 108.800 0.025 0.000 2.586 192 G HA2 -0.072 3.855 3.960 -0.055 0.000 0.218 192 G HA3 -0.072 3.855 3.960 -0.055 0.000 0.218 192 G C -0.971 173.912 174.900 -0.028 0.000 1.216 192 G CA 1.700 46.782 45.100 -0.030 0.000 0.786 192 G HN 0.642 nan 8.290 nan 0.000 0.583 193 P HA -0.025 nan 4.420 nan 0.000 0.218 193 P C 2.091 179.391 177.300 0.001 0.000 1.148 193 P CA 1.612 64.707 63.100 -0.007 0.000 0.822 193 P CB -0.451 31.248 31.700 -0.001 0.000 0.784 194 G N -0.001 108.807 108.800 0.013 0.000 2.469 194 G HA2 -0.261 3.666 3.960 -0.055 0.000 0.219 194 G HA3 -0.261 3.666 3.960 -0.055 0.000 0.219 194 G C 1.495 176.419 174.900 0.039 0.000 1.150 194 G CA 0.598 45.709 45.100 0.019 0.000 0.763 194 G HN 0.240 nan 8.290 nan 0.000 0.561 195 L N 0.114 121.356 121.223 0.032 0.000 2.083 195 L HA -0.101 4.206 4.340 -0.055 0.000 0.209 195 L C 3.026 179.906 176.870 0.016 0.000 1.083 195 L CA 0.551 55.383 54.840 -0.014 0.000 0.752 195 L CB -0.382 41.578 42.059 -0.164 0.000 0.899 195 L HN 0.127 nan 8.230 nan 0.000 0.433 196 V N 0.049 119.970 119.914 0.013 0.000 2.307 196 V HA -0.291 3.796 4.120 -0.055 0.000 0.245 196 V C 1.980 178.146 176.094 0.120 0.000 1.045 196 V CA 2.205 64.552 62.300 0.078 0.000 1.024 196 V CB -0.837 31.005 31.823 0.033 0.000 0.651 196 V HN 0.522 nan 8.190 nan 0.000 0.449 197 N N 0.172 118.897 118.700 0.043 0.000 2.104 197 N HA -0.174 4.534 4.740 -0.055 0.000 0.190 197 N C 1.865 177.372 175.510 -0.004 0.000 1.024 197 N CA 1.313 54.367 53.050 0.006 0.000 0.853 197 N CB -0.257 38.209 38.487 -0.034 0.000 1.008 197 N HN 0.359 nan 8.380 nan 0.000 0.424 198 L N -0.047 121.182 121.223 0.010 0.000 1.994 198 L HA -0.228 4.079 4.340 -0.055 0.000 0.208 198 L C 2.415 179.300 176.870 0.026 0.000 1.071 198 L CA 1.299 56.145 54.840 0.010 0.000 0.745 198 L CB -0.664 41.421 42.059 0.043 0.000 0.892 198 L HN 0.295 nan 8.230 nan 0.000 0.431 199 Y N 0.995 121.272 120.300 -0.038 0.000 2.081 199 Y HA -0.318 4.209 4.550 -0.039 0.000 0.280 199 Y C 2.758 178.641 175.900 -0.027 0.000 1.163 199 Y CA 1.605 59.683 58.100 -0.038 0.000 1.135 199 Y CB -0.353 38.074 38.460 -0.055 0.000 0.970 199 Y HN -0.025 nan 8.280 nan 0.000 0.498 200 R N 0.237 120.499 120.500 -0.397 0.000 2.083 200 R HA -0.186 4.121 4.340 -0.055 0.000 0.237 200 R C 2.554 178.686 176.300 -0.279 0.000 1.137 200 R CA 1.441 57.292 56.100 -0.415 0.000 0.951 200 R CB -0.845 29.379 30.300 -0.127 0.000 0.851 200 R HN 0.524 nan 8.270 nan 0.000 0.434 201 A N 1.037 123.761 122.820 -0.159 0.000 1.930 201 A HA -0.112 4.175 4.320 -0.055 0.000 0.217 201 A C 2.155 179.679 177.584 -0.100 0.000 1.175 201 A CA 1.069 53.047 52.037 -0.099 0.000 0.627 201 A CB -0.404 18.563 19.000 -0.055 0.000 0.815 201 A HN 0.183 nan 8.150 nan 0.000 0.443 202 I N -0.532 119.968 120.570 -0.116 0.000 2.226 202 I HA -0.225 3.912 4.170 -0.055 0.000 0.245 202 I C 2.343 178.387 176.117 -0.121 0.000 1.100 202 I CA 1.050 62.298 61.300 -0.087 0.000 1.374 202 I CB -0.201 37.767 38.000 -0.052 0.000 1.057 202 I HN 0.170 nan 8.210 nan 0.000 0.413 203 V N 0.778 120.554 119.914 -0.230 0.000 2.229 203 V HA -0.281 3.806 4.120 -0.055 0.000 0.243 203 V C 2.353 178.369 176.094 -0.130 0.000 1.042 203 V CA 1.791 63.963 62.300 -0.214 0.000 1.000 203 V CB -0.717 30.884 31.823 -0.369 0.000 0.637 203 V HN 0.359 nan 8.190 nan 0.000 0.446 204 K N 0.372 120.694 120.400 -0.131 0.000 2.218 204 K HA -0.194 4.093 4.320 -0.055 0.000 0.205 204 K C 2.092 178.661 176.600 -0.052 0.000 1.046 204 K CA 1.568 57.807 56.287 -0.080 0.000 0.933 204 K CB -0.376 32.080 32.500 -0.072 0.000 0.728 204 K HN 0.519 nan 8.250 nan 0.000 0.454 205 A N 1.153 123.943 122.820 -0.051 0.000 2.021 205 A HA -0.098 4.189 4.320 -0.055 0.000 0.216 205 A C 1.506 179.076 177.584 -0.022 0.000 1.163 205 A CA 1.018 53.038 52.037 -0.028 0.000 0.676 205 A CB 0.011 18.999 19.000 -0.021 0.000 0.818 205 A HN 0.124 nan 8.150 nan 0.000 0.453 206 D N 0.565 120.947 120.400 -0.030 0.000 2.325 206 D HA 0.010 4.617 4.640 -0.055 0.000 0.234 206 D C -0.195 176.091 176.300 -0.023 0.000 1.122 206 D CA -0.094 53.893 54.000 -0.021 0.000 0.850 206 D CB -0.748 40.039 40.800 -0.021 0.000 0.921 206 D HN 0.275 nan 8.370 nan 0.000 0.513 207 N N 1.157 119.842 118.700 -0.026 0.000 2.714 207 N HA -0.229 4.478 4.740 -0.055 0.000 0.252 207 N C -0.378 175.117 175.510 -0.025 0.000 1.014 207 N CA 0.722 53.758 53.050 -0.023 0.000 0.735 207 N CB -0.539 37.939 38.487 -0.014 0.000 0.924 207 N HN 0.499 nan 8.380 nan 0.000 0.540 208 R N -0.519 119.958 120.500 -0.038 0.000 2.950 208 R HA 0.651 4.958 4.340 -0.055 0.000 0.253 208 R C -0.296 175.977 176.300 -0.046 0.000 1.168 208 R CA -0.928 55.151 56.100 -0.035 0.000 1.014 208 R CB 0.809 31.088 30.300 -0.034 0.000 1.228 208 R HN -0.062 nan 8.270 nan 0.000 0.487 209 L N 2.561 123.763 121.223 -0.035 0.000 2.296 209 L HA 0.432 4.739 4.340 -0.055 0.000 0.286 209 L C -1.994 174.856 176.870 -0.034 0.000 1.023 209 L CA -1.527 53.294 54.840 -0.033 0.000 0.812 209 L CB 1.091 43.142 42.059 -0.012 0.000 1.223 209 L HN 0.413 nan 8.230 nan 0.000 0.421 210 P HA 0.275 nan 4.420 nan 0.000 0.276 210 P C -0.745 176.611 177.300 0.092 0.000 1.244 210 P CA -0.630 62.442 63.100 -0.046 0.000 0.801 210 P CB 1.122 32.711 31.700 -0.184 0.000 1.006 211 E N 0.098 120.442 120.200 0.239 0.000 2.322 211 E HA 0.179 4.496 4.350 -0.055 0.000 0.257 211 E C 0.519 177.215 176.600 0.160 0.000 1.155 211 E CA -0.613 55.885 56.400 0.162 0.000 0.936 211 E CB 0.443 30.216 29.700 0.122 0.000 1.130 211 E HN 0.359 nan 8.360 nan 0.000 0.465 212 N N 1.670 120.411 118.700 0.069 0.000 3.331 212 N HA 0.106 4.813 4.740 -0.055 0.000 0.303 212 N C -0.939 174.570 175.510 -0.001 0.000 1.326 212 N CA -0.014 53.062 53.050 0.042 0.000 1.207 212 N CB -0.063 38.434 38.487 0.017 0.000 1.477 212 N HN 0.285 nan 8.380 nan 0.000 0.541 213 L N 0.965 122.173 121.223 -0.024 0.000 2.439 213 L HA 0.312 4.619 4.340 -0.055 0.000 0.261 213 L C 0.742 177.545 176.870 -0.111 0.000 1.153 213 L CA -0.241 54.513 54.840 -0.142 0.000 0.808 213 L CB 0.851 42.673 42.059 -0.394 0.000 1.126 213 L HN 0.012 nan 8.230 nan 0.000 0.460 214 K N 1.388 121.712 120.400 -0.126 0.000 2.185 214 K HA 0.319 4.606 4.320 -0.055 0.000 0.240 214 K C -1.763 174.761 176.600 -0.126 0.000 0.983 214 K CA -1.596 54.631 56.287 -0.099 0.000 0.873 214 K CB 1.571 34.022 32.500 -0.083 0.000 1.118 214 K HN 0.167 nan 8.250 nan 0.000 0.441 215 P HA -0.147 nan 4.420 nan 0.000 0.216 215 P C 0.364 177.579 177.300 -0.142 0.000 1.150 215 P CA 1.422 64.450 63.100 -0.121 0.000 0.837 215 P CB 0.268 31.915 31.700 -0.089 0.000 0.786 216 K N -0.758 119.573 120.400 -0.115 0.000 2.211 216 K HA -0.111 4.176 4.320 -0.055 0.000 0.203 216 K C 1.679 178.199 176.600 -0.133 0.000 1.050 216 K CA 1.088 57.309 56.287 -0.110 0.000 0.945 216 K CB -0.406 32.046 32.500 -0.081 0.000 0.732 216 K HN 0.093 nan 8.250 nan 0.000 0.451 217 D N 0.870 121.180 120.400 -0.149 0.000 2.123 217 D HA -0.169 4.439 4.640 -0.055 0.000 0.196 217 D C 1.792 177.958 176.300 -0.225 0.000 0.992 217 D CA 1.021 54.916 54.000 -0.176 0.000 0.833 217 D CB 0.001 40.681 40.800 -0.200 0.000 0.954 217 D HN 0.109 nan 8.370 nan 0.000 0.455 218 I N 1.358 121.772 120.570 -0.260 0.000 2.142 218 I HA -0.207 3.930 4.170 -0.055 0.000 0.240 218 I C 2.628 178.563 176.117 -0.304 0.000 1.078 218 I CA 1.424 62.543 61.300 -0.302 0.000 1.343 218 I CB -1.873 35.952 38.000 -0.292 0.000 1.046 218 I HN 0.083 nan 8.210 nan 0.000 0.405 219 T N -1.155 113.220 114.554 -0.298 0.000 2.777 219 T HA -0.140 4.177 4.350 -0.055 0.000 0.266 219 T C 1.759 176.322 174.700 -0.228 0.000 1.040 219 T CA 1.104 63.005 62.100 -0.332 0.000 1.141 219 T CB -0.518 68.216 68.868 -0.224 0.000 0.868 219 T HN 0.328 nan 8.240 nan 0.000 0.444 220 E N 1.220 121.324 120.200 -0.159 0.000 2.033 220 E HA -0.164 4.153 4.350 -0.055 0.000 0.199 220 E C 2.642 179.174 176.600 -0.115 0.000 1.011 220 E CA 1.360 57.692 56.400 -0.113 0.000 0.815 220 E CB -0.126 29.518 29.700 -0.094 0.000 0.755 220 E HN 0.491 nan 8.360 nan 0.000 0.451 221 R N 0.094 120.512 120.500 -0.137 0.000 2.092 221 R HA -0.064 4.243 4.340 -0.055 0.000 0.231 221 R C 2.329 178.564 176.300 -0.109 0.000 1.119 221 R CA 0.925 56.958 56.100 -0.112 0.000 0.970 221 R CB -0.262 29.962 30.300 -0.128 0.000 0.864 221 R HN 0.125 nan 8.270 nan 0.000 0.440 222 A N 1.414 124.128 122.820 -0.177 0.000 1.851 222 A HA -0.170 4.117 4.320 -0.055 0.000 0.216 222 A C 2.136 179.645 177.584 -0.126 0.000 1.195 222 A CA 1.385 53.298 52.037 -0.208 0.000 0.622 222 A CB -0.686 18.047 19.000 -0.445 0.000 0.831 222 A HN 0.197 nan 8.150 nan 0.000 0.444 223 L N -1.107 120.036 121.223 -0.134 0.000 2.201 223 L HA -0.101 4.206 4.340 -0.055 0.000 0.212 223 L C 2.832 179.716 176.870 0.023 0.000 1.105 223 L CA 0.849 55.681 54.840 -0.014 0.000 0.775 223 L CB -0.423 41.633 42.059 -0.005 0.000 0.913 223 L HN 0.446 nan 8.230 nan 0.000 0.440 224 A N -1.700 121.114 122.820 -0.010 0.000 2.169 224 A HA -0.128 4.160 4.320 -0.055 0.000 0.212 224 A C 0.963 178.555 177.584 0.013 0.000 1.153 224 A CA 0.541 52.579 52.037 0.002 0.000 0.756 224 A CB -0.058 18.933 19.000 -0.016 0.000 0.813 224 A HN 0.458 nan 8.150 nan 0.000 0.471 225 D N -0.828 119.582 120.400 0.016 0.000 2.907 225 D HA -0.135 4.472 4.640 -0.055 0.000 0.226 225 D C 0.850 177.159 176.300 0.015 0.000 1.141 225 D CA 1.105 55.124 54.000 0.032 0.000 0.779 225 D CB -1.329 39.501 40.800 0.049 0.000 1.095 225 D HN 0.607 nan 8.370 nan 0.000 0.430 226 S N -1.532 114.165 115.700 -0.004 0.000 2.557 226 S HA 0.314 4.751 4.470 -0.055 0.000 0.223 226 S C 0.520 175.115 174.600 -0.007 0.000 0.969 226 S CA 0.152 58.348 58.200 -0.007 0.000 0.927 226 S CB 0.773 63.962 63.200 -0.019 0.000 0.806 226 S HN 0.513 nan 8.310 nan 0.000 0.489 227 C N 2.220 121.518 119.300 -0.004 0.000 2.968 227 C HA 0.503 4.930 4.460 -0.055 0.000 0.389 227 C C 1.507 176.513 174.990 0.028 0.000 1.068 227 C CA 0.113 59.136 59.018 0.009 0.000 1.272 227 C CB 0.202 27.935 27.740 -0.012 0.000 1.711 227 C HN 0.590 nan 8.230 nan 0.000 0.501 228 T N 0.066 114.646 114.554 0.044 0.000 2.929 228 T HA -0.114 4.203 4.350 -0.055 0.000 0.271 228 T C 1.017 175.759 174.700 0.069 0.000 1.085 228 T CA 2.062 64.195 62.100 0.054 0.000 1.125 228 T CB -0.139 68.758 68.868 0.048 0.000 0.874 228 T HN 0.765 nan 8.240 nan 0.000 0.494 229 D N 0.782 121.240 120.400 0.096 0.000 2.123 229 D HA 0.009 4.616 4.640 -0.055 0.000 0.200 229 D C 2.373 178.780 176.300 0.179 0.000 0.976 229 D CA 0.928 55.016 54.000 0.146 0.000 0.831 229 D CB -0.583 40.347 40.800 0.216 0.000 0.974 229 D HN 0.467 nan 8.370 nan 0.000 0.469 230 C N 0.859 120.230 119.300 0.118 0.000 2.429 230 C HA -0.030 4.397 4.460 -0.055 0.000 0.277 230 C C 2.653 177.605 174.990 -0.064 0.000 1.262 230 C CA 0.064 59.071 59.018 -0.018 0.000 1.733 230 C CB -0.741 26.912 27.740 -0.145 0.000 2.010 230 C HN 0.338 nan 8.230 nan 0.000 0.483 231 R N 0.766 121.251 120.500 -0.024 0.000 2.094 231 R HA -0.187 4.120 4.340 -0.055 0.000 0.239 231 R C 2.457 178.805 176.300 0.079 0.000 1.137 231 R CA 1.893 58.001 56.100 0.014 0.000 0.943 231 R CB -0.354 30.003 30.300 0.096 0.000 0.850 231 R HN 0.336 nan 8.270 nan 0.000 0.433 232 R N 0.678 121.231 120.500 0.089 0.000 2.091 232 R HA -0.095 4.212 4.340 -0.055 0.000 0.238 232 R C 1.904 178.264 176.300 0.099 0.000 1.136 232 R CA 2.027 58.189 56.100 0.104 0.000 0.959 232 R CB -0.830 29.520 30.300 0.082 0.000 0.856 232 R HN 0.306 nan 8.270 nan 0.000 0.437 233 A N 0.462 123.325 122.820 0.071 0.000 1.933 233 A HA -0.113 4.174 4.320 -0.055 0.000 0.218 233 A C 2.315 179.931 177.584 0.054 0.000 1.175 233 A CA 1.445 53.522 52.037 0.067 0.000 0.628 233 A CB -0.617 18.424 19.000 0.068 0.000 0.814 233 A HN 0.394 nan 8.150 nan 0.000 0.444 234 L N -0.632 120.557 121.223 -0.057 0.000 2.156 234 L HA -0.090 4.217 4.340 -0.055 0.000 0.208 234 L C 2.556 179.539 176.870 0.188 0.000 1.095 234 L CA 1.521 56.248 54.840 -0.188 0.000 0.770 234 L CB -0.317 41.324 42.059 -0.696 0.000 0.914 234 L HN 0.376 nan 8.230 nan 0.000 0.439 235 S N -0.006 115.874 115.700 0.300 0.000 2.383 235 S HA -0.159 4.278 4.470 -0.055 0.000 0.227 235 S C 1.814 176.593 174.600 0.298 0.000 1.026 235 S CA 0.994 59.425 58.200 0.385 0.000 0.981 235 S CB -0.049 63.315 63.200 0.273 0.000 0.818 235 S HN 0.333 nan 8.310 nan 0.000 0.472 236 L N 0.098 121.464 121.223 0.238 0.000 2.095 236 L HA 0.038 4.345 4.340 -0.055 0.000 0.204 236 L C 2.075 179.092 176.870 0.245 0.000 1.080 236 L CA 1.008 55.970 54.840 0.204 0.000 0.759 236 L CB -0.299 41.852 42.059 0.154 0.000 0.914 236 L HN 0.327 nan 8.230 nan 0.000 0.439 237 F N 0.016 120.038 119.950 0.119 0.000 2.091 237 F HA -0.381 4.127 4.527 -0.031 0.000 0.299 237 F C 2.481 178.448 175.800 0.278 0.000 1.103 237 F CA 2.068 60.153 58.000 0.141 0.000 1.228 237 F CB -0.517 38.521 39.000 0.063 0.000 0.984 237 F HN 0.146 nan 8.300 nan 0.000 0.477 238 C N -0.351 119.308 119.300 0.599 0.000 2.413 238 C HA -0.162 4.266 4.460 -0.055 0.000 0.276 238 C C 2.804 178.030 174.990 0.394 0.000 1.248 238 C CA 1.039 60.420 59.018 0.606 0.000 1.742 238 C CB -1.244 26.858 27.740 0.603 0.000 2.017 238 C HN 0.464 nan 8.230 nan 0.000 0.481 239 V N 0.862 120.932 119.914 0.260 0.000 2.307 239 V HA -0.104 3.983 4.120 -0.055 0.000 0.245 239 V C 1.422 177.600 176.094 0.139 0.000 1.045 239 V CA 1.204 63.604 62.300 0.166 0.000 1.024 239 V CB -0.469 31.435 31.823 0.134 0.000 0.651 239 V HN 0.481 nan 8.190 nan 0.000 0.449 243 R N -0.375 120.146 120.500 0.036 0.000 2.075 243 R HA 0.120 4.427 4.340 -0.055 0.000 0.232 243 R C 2.228 178.526 176.300 -0.004 0.000 1.126 243 R CA 1.464 57.558 56.100 -0.009 0.000 0.963 243 R CB -0.396 29.921 30.300 0.028 0.000 0.858 243 R HN 0.345 nan 8.270 nan 0.000 0.435 244 F N 0.861 120.782 119.950 -0.048 0.000 2.134 244 F HA -0.091 4.407 4.527 -0.049 0.000 0.299 244 F C 2.155 177.791 175.800 -0.273 0.000 1.097 244 F CA 1.720 59.648 58.000 -0.120 0.000 1.264 244 F CB -0.465 38.499 39.000 -0.061 0.000 1.001 244 F HN 0.002 nan 8.300 nan 0.000 0.479 245 G N -0.481 108.288 108.800 -0.051 0.000 2.422 245 G HA2 -0.187 3.740 3.960 -0.055 0.000 0.218 245 G HA3 -0.187 3.740 3.960 -0.055 0.000 0.218 245 G C 1.916 176.728 174.900 -0.147 0.000 1.146 245 G CA 0.631 45.660 45.100 -0.119 0.000 0.769 245 G HN 0.591 nan 8.290 nan 0.000 0.547 246 G N 0.794 109.338 108.800 -0.426 0.000 2.418 246 G HA2 -0.238 3.690 3.960 -0.055 0.000 0.217 246 G HA3 -0.238 3.690 3.960 -0.055 0.000 0.217 246 G C 1.656 176.269 174.900 -0.480 0.000 1.158 246 G CA 1.083 45.673 45.100 -0.850 0.000 0.771 246 G HN 0.563 nan 8.290 nan 0.000 0.545 247 N N 0.056 118.514 118.700 -0.404 0.000 2.120 247 N HA -0.031 4.676 4.740 -0.055 0.000 0.188 247 N C 2.196 177.499 175.510 -0.344 0.000 1.024 247 N CA 0.668 53.498 53.050 -0.367 0.000 0.852 247 N CB -0.177 38.070 38.487 -0.399 0.000 1.003 247 N HN 0.238 nan 8.380 nan 0.000 0.424 248 L N 0.748 121.728 121.223 -0.406 0.000 2.012 248 L HA -0.187 4.120 4.340 -0.055 0.000 0.210 248 L C 2.581 179.402 176.870 -0.083 0.000 1.073 248 L CA 1.119 55.819 54.840 -0.233 0.000 0.748 248 L CB -0.579 41.321 42.059 -0.266 0.000 0.891 248 L HN 0.247 nan 8.230 nan 0.000 0.431 249 A N -0.162 122.598 122.820 -0.100 0.000 1.933 249 A HA -0.156 4.131 4.320 -0.055 0.000 0.218 249 A C 2.243 179.807 177.584 -0.033 0.000 1.175 249 A CA 1.347 53.361 52.037 -0.037 0.000 0.628 249 A CB -0.627 18.370 19.000 -0.004 0.000 0.814 249 A HN 0.359 nan 8.150 nan 0.000 0.444 250 L N -0.681 120.492 121.223 -0.083 0.000 2.093 250 L HA -0.182 4.125 4.340 -0.055 0.000 0.208 250 L C 2.488 179.283 176.870 -0.125 0.000 1.085 250 L CA 1.638 56.421 54.840 -0.095 0.000 0.755 250 L CB -0.447 41.467 42.059 -0.243 0.000 0.904 250 L HN 0.536 nan 8.230 nan 0.000 0.435 251 N N -0.224 118.395 118.700 -0.134 0.000 2.216 251 N HA -0.134 4.573 4.740 -0.055 0.000 0.183 251 N C 1.317 176.772 175.510 -0.091 0.000 1.017 251 N CA 1.016 53.986 53.050 -0.133 0.000 0.861 251 N CB 0.180 38.578 38.487 -0.147 0.000 0.986 251 N HN 0.136 nan 8.380 nan 0.000 0.428 252 L N -0.328 120.862 121.223 -0.056 0.000 2.910 252 L HA 0.324 4.631 4.340 -0.055 0.000 0.252 252 L C 0.250 177.112 176.870 -0.014 0.000 1.195 252 L CA 0.235 55.055 54.840 -0.034 0.000 1.003 252 L CB -0.381 41.650 42.059 -0.047 0.000 1.328 252 L HN 0.366 nan 8.230 nan 0.000 0.540 253 G N 1.658 110.431 108.800 -0.045 0.000 2.350 253 G HA2 -0.314 3.613 3.960 -0.055 0.000 0.298 253 G HA3 -0.314 3.613 3.960 -0.055 0.000 0.298 253 G C 0.559 175.072 174.900 -0.645 0.000 1.037 253 G CA 0.734 45.658 45.100 -0.292 0.000 1.074 253 G HN 0.513 nan 8.290 nan 0.000 0.511 254 T N -1.898 112.392 114.554 -0.440 0.000 4.098 254 T HA 0.468 4.785 4.350 -0.055 0.000 0.291 254 T C 1.317 175.910 174.700 -0.179 0.000 1.440 254 T CA -0.326 61.678 62.100 -0.161 0.000 1.164 254 T CB -0.511 68.400 68.868 0.071 0.000 1.313 254 T HN 0.285 nan 8.240 nan 0.000 0.951 255 F N 0.816 120.851 119.950 0.142 0.000 2.546 255 F HA 0.180 4.675 4.527 -0.054 0.000 0.298 255 F C 2.482 178.380 175.800 0.163 0.000 1.120 255 F CA 0.148 58.213 58.000 0.107 0.000 1.456 255 F CB -0.355 38.672 39.000 0.045 0.000 1.088 255 F HN 0.564 nan 8.300 nan 0.000 0.572 256 G N 0.076 109.069 108.800 0.323 0.000 2.470 256 G HA2 0.284 4.211 3.960 -0.055 0.000 0.220 256 G HA3 0.284 4.211 3.960 -0.055 0.000 0.220 256 G C 0.779 175.887 174.900 0.346 0.000 1.121 256 G CA 0.631 45.935 45.100 0.340 0.000 0.766 256 G HN 0.656 nan 8.290 nan 0.000 0.553 257 G N -2.295 106.680 108.800 0.292 0.000 2.484 257 G HA2 0.211 4.138 3.960 -0.055 0.000 0.685 257 G HA3 0.211 4.138 3.960 -0.055 0.000 0.685 257 G C -1.166 173.896 174.900 0.270 0.000 1.294 257 G CA -0.490 44.752 45.100 0.238 0.000 0.879 257 G HN 0.718 nan 8.290 nan 0.000 0.646 258 V N 1.000 120.990 119.914 0.126 0.000 2.459 258 V HA 0.773 4.860 4.120 -0.055 0.000 0.295 258 V C -0.432 175.736 176.094 0.124 0.000 1.029 258 V CA -0.581 61.878 62.300 0.264 0.000 0.874 258 V CB 1.334 33.368 31.823 0.351 0.000 0.985 258 V HN 0.623 nan 8.190 nan 0.000 0.438 259 F N 4.302 124.413 119.950 0.267 0.000 2.495 259 F HA 0.629 5.122 4.527 -0.057 0.000 0.327 259 F C 0.136 176.025 175.800 0.149 0.000 1.103 259 F CA -0.792 57.334 58.000 0.210 0.000 0.949 259 F CB 1.658 40.741 39.000 0.138 0.000 1.142 259 F HN 0.220 nan 8.300 nan 0.000 0.457 260 I N 3.000 123.659 120.570 0.148 0.000 2.339 260 I HA 0.461 4.598 4.170 -0.055 0.000 0.290 260 I C -0.125 175.978 176.117 -0.022 0.000 0.994 260 I CA -0.856 60.375 61.300 -0.116 0.000 1.191 260 I CB 1.370 39.156 38.000 -0.357 0.000 1.343 260 I HN 0.683 nan 8.210 nan 0.000 0.458 261 A N 5.208 128.048 122.820 0.034 0.000 2.354 261 A HA 0.537 4.824 4.320 -0.055 0.000 0.281 261 A C 0.655 178.200 177.584 -0.064 0.000 1.174 261 A CA -0.326 51.700 52.037 -0.018 0.000 0.828 261 A CB 0.179 19.115 19.000 -0.107 0.000 1.099 261 A HN 0.867 nan 8.150 nan 0.000 0.516 262 G N 1.644 110.381 108.800 -0.105 0.000 2.335 262 G HA2 0.433 4.360 3.960 -0.055 0.000 0.268 262 G HA3 0.433 4.360 3.960 -0.055 0.000 0.268 262 G C 0.634 175.467 174.900 -0.111 0.000 1.228 262 G CA 0.335 45.342 45.100 -0.155 0.000 0.968 262 G HN 1.075 nan 8.290 nan 0.000 0.459 263 G N 2.066 110.800 108.800 -0.110 0.000 2.487 263 G HA2 0.186 4.113 3.960 -0.055 0.000 0.212 263 G HA3 0.186 4.113 3.960 -0.055 0.000 0.212 263 G C 1.433 176.261 174.900 -0.121 0.000 1.988 263 G CA 0.380 45.440 45.100 -0.067 0.000 0.724 263 G HN 0.862 nan 8.290 nan 0.000 0.755 264 I N -0.236 120.259 120.570 -0.124 0.000 3.419 264 I HA 0.196 4.333 4.170 -0.055 0.000 0.286 264 I C 2.081 177.926 176.117 -0.454 0.000 1.268 264 I CA 0.177 61.384 61.300 -0.154 0.000 1.414 264 I CB 0.031 38.009 38.000 -0.037 0.000 1.074 264 I HN 0.024 nan 8.210 nan 0.000 0.457 265 V N 2.575 122.106 119.914 -0.638 0.000 2.295 265 V HA -0.108 3.979 4.120 -0.055 0.000 0.246 265 V C 0.020 175.499 176.094 -1.024 0.000 1.049 265 V CA 2.305 63.875 62.300 -1.216 0.000 1.024 265 V CB -1.906 29.276 31.823 -1.068 0.000 0.648 265 V HN 0.390 nan 8.190 nan 0.000 0.447 266 P HA -0.175 nan 4.420 nan 0.000 0.220 266 P C 1.548 178.705 177.300 -0.238 0.000 1.148 266 P CA 1.273 64.181 63.100 -0.319 0.000 0.803 266 P CB -0.209 31.375 31.700 -0.194 0.000 0.782 267 R N 0.713 121.067 120.500 -0.244 0.000 2.237 267 R HA -0.073 4.234 4.340 -0.055 0.000 0.219 267 R C 0.686 177.006 176.300 0.034 0.000 1.080 267 R CA 1.240 57.289 56.100 -0.085 0.000 0.995 267 R CB -1.101 29.178 30.300 -0.036 0.000 0.875 267 R HN 0.265 nan 8.270 nan 0.000 0.462 268 F N -1.749 118.167 119.950 -0.057 0.000 2.881 268 F HA 0.381 4.860 4.527 -0.080 0.000 0.343 268 F C 0.829 176.721 175.800 0.153 0.000 1.233 268 F CA -1.252 56.760 58.000 0.019 0.000 1.262 268 F CB 0.145 39.097 39.000 -0.079 0.000 0.980 268 F HN -0.156 nan 8.300 nan 0.000 0.506 269 L N 1.112 122.356 121.223 0.035 0.000 2.013 269 L HA -0.173 4.134 4.340 -0.055 0.000 0.212 269 L C 2.167 179.208 176.870 0.285 0.000 1.073 269 L CA 2.070 56.971 54.840 0.101 0.000 0.753 269 L CB -0.386 41.705 42.059 0.054 0.000 0.890 269 L HN 0.254 nan 8.230 nan 0.000 0.432 270 E N -1.170 119.183 120.200 0.254 0.000 2.112 270 E HA -0.206 4.111 4.350 -0.055 0.000 0.190 270 E C 2.172 178.941 176.600 0.280 0.000 0.979 270 E CA 1.188 57.726 56.400 0.230 0.000 0.814 270 E CB -0.637 29.158 29.700 0.157 0.000 0.762 270 E HN 0.562 nan 8.360 nan 0.000 0.460 271 F N 1.045 121.133 119.950 0.229 0.000 2.091 271 F HA -0.270 4.234 4.527 -0.039 0.000 0.299 271 F C 2.211 178.202 175.800 0.317 0.000 1.103 271 F CA 1.357 59.508 58.000 0.251 0.000 1.228 271 F CB -0.217 38.948 39.000 0.275 0.000 0.984 271 F HN -0.028 nan 8.300 nan 0.000 0.477 272 F N 1.390 121.650 119.950 0.517 0.000 2.126 272 F HA -0.202 4.295 4.527 -0.049 0.000 0.299 272 F C 2.208 178.140 175.800 0.221 0.000 1.096 272 F CA 1.969 60.180 58.000 0.351 0.000 1.255 272 F CB -0.587 38.487 39.000 0.124 0.000 0.997 272 F HN -0.138 nan 8.300 nan 0.000 0.479 273 K N -0.119 120.450 120.400 0.282 0.000 2.147 273 K HA -0.060 4.228 4.320 -0.055 0.000 0.205 273 K C 2.032 178.666 176.600 0.056 0.000 1.049 273 K CA 1.153 57.576 56.287 0.225 0.000 0.936 273 K CB -0.441 32.198 32.500 0.231 0.000 0.722 273 K HN 0.310 nan 8.250 nan 0.000 0.446 274 A N 1.343 124.164 122.820 0.001 0.000 2.208 274 A HA 0.021 4.308 4.320 -0.055 0.000 0.209 274 A C 1.123 178.635 177.584 -0.120 0.000 1.161 274 A CA 0.190 52.180 52.037 -0.079 0.000 0.782 274 A CB -0.260 18.657 19.000 -0.138 0.000 0.816 274 A HN 0.323 nan 8.150 nan 0.000 0.477 275 S N -1.222 114.408 115.700 -0.116 0.000 2.661 275 S HA 0.431 4.869 4.470 -0.055 0.000 0.265 275 S C 1.153 175.745 174.600 -0.012 0.000 1.225 275 S CA 0.094 58.245 58.200 -0.082 0.000 0.986 275 S CB 0.827 64.036 63.200 0.015 0.000 1.008 275 S HN 0.549 nan 8.310 nan 0.000 0.565 276 G N -0.485 108.338 108.800 0.039 0.000 3.155 276 G HA2 0.095 4.023 3.960 -0.055 0.000 0.213 276 G HA3 0.095 4.023 3.960 -0.055 0.000 0.213 276 G C 0.589 175.535 174.900 0.077 0.000 1.196 276 G CA -0.150 44.984 45.100 0.055 0.000 0.846 276 G HN 0.698 nan 8.290 nan 0.000 0.516 277 F N 1.538 121.438 119.950 -0.083 0.000 2.065 277 F HA -0.158 4.337 4.527 -0.053 0.000 0.298 277 F C 2.544 178.366 175.800 0.037 0.000 1.112 277 F CA 1.840 59.791 58.000 -0.082 0.000 1.212 277 F CB 0.146 38.886 39.000 -0.434 0.000 0.975 277 F HN 0.210 nan 8.300 nan 0.000 0.476 278 R N 0.844 121.373 120.500 0.048 0.000 2.073 278 R HA 0.074 4.381 4.340 -0.055 0.000 0.229 278 R C 2.204 178.525 176.300 0.035 0.000 1.120 278 R CA 1.491 57.594 56.100 0.007 0.000 0.967 278 R CB -1.125 29.273 30.300 0.162 0.000 0.862 278 R HN 0.350 nan 8.270 nan 0.000 0.436 279 A N 0.248 123.095 122.820 0.046 0.000 1.969 279 A HA 0.005 4.292 4.320 -0.055 0.000 0.218 279 A C 2.314 179.915 177.584 0.028 0.000 1.169 279 A CA 1.600 53.670 52.037 0.055 0.000 0.635 279 A CB -0.908 18.119 19.000 0.046 0.000 0.810 279 A HN 0.465 nan 8.150 nan 0.000 0.445 280 A N -0.951 121.863 122.820 -0.011 0.000 1.877 280 A HA -0.063 4.224 4.320 -0.055 0.000 0.216 280 A C 2.024 179.576 177.584 -0.053 0.000 1.186 280 A CA 1.517 53.537 52.037 -0.029 0.000 0.620 280 A CB -0.835 18.149 19.000 -0.026 0.000 0.822 280 A HN 0.711 nan 8.150 nan 0.000 0.443 281 F N 0.965 120.735 119.950 -0.301 0.000 2.147 281 F HA -0.223 4.271 4.527 -0.056 0.000 0.301 281 F C 1.986 177.725 175.800 -0.102 0.000 1.084 281 F CA 2.336 60.174 58.000 -0.270 0.000 1.268 281 F CB 0.014 38.754 39.000 -0.433 0.000 1.009 281 F HN 0.372 nan 8.300 nan 0.000 0.486 282 E N -1.016 119.220 120.200 0.062 0.000 2.472 282 E HA -0.069 4.248 4.350 -0.055 0.000 0.196 282 E C 0.133 176.740 176.600 0.012 0.000 1.033 282 E CA 0.100 56.541 56.400 0.067 0.000 0.886 282 E CB -0.060 29.763 29.700 0.205 0.000 0.944 282 E HN 0.209 nan 8.360 nan 0.000 0.492 283 D N 1.648 122.036 120.400 -0.020 0.000 2.671 283 D HA -0.013 4.594 4.640 -0.055 0.000 0.228 283 D C -0.033 176.249 176.300 -0.031 0.000 1.102 283 D CA 0.264 54.255 54.000 -0.015 0.000 1.044 283 D CB -0.036 40.756 40.800 -0.014 0.000 1.113 283 D HN -0.167 nan 8.370 nan 0.000 0.480 284 K N 1.018 121.413 120.400 -0.009 0.000 2.646 284 K HA 0.348 4.635 4.320 -0.055 0.000 0.206 284 K C 1.067 177.704 176.600 0.062 0.000 1.069 284 K CA -0.168 56.120 56.287 0.002 0.000 1.067 284 K CB 0.643 33.141 32.500 -0.003 0.000 0.807 284 K HN 0.403 nan 8.250 nan 0.000 0.482 285 G N 3.087 111.911 108.800 0.040 0.000 2.550 285 G HA2 -0.444 3.484 3.960 -0.055 0.000 0.277 285 G HA3 -0.444 3.484 3.960 -0.055 0.000 0.277 285 G C 0.773 175.707 174.900 0.057 0.000 1.190 285 G CA 0.507 45.636 45.100 0.049 0.000 0.971 285 G HN 0.433 nan 8.290 nan 0.000 0.559 286 R N -0.264 120.275 120.500 0.066 0.000 2.241 286 R HA 0.140 4.447 4.340 -0.055 0.000 0.224 286 R C 1.938 178.141 176.300 -0.161 0.000 1.101 286 R CA 2.071 58.142 56.100 -0.047 0.000 0.995 286 R CB -0.311 29.936 30.300 -0.089 0.000 0.870 286 R HN 0.358 nan 8.270 nan 0.000 0.463 287 F N 1.673 121.614 119.950 -0.015 0.000 2.731 287 F HA 0.248 4.742 4.527 -0.055 0.000 0.304 287 F C 2.075 177.909 175.800 0.056 0.000 1.133 287 F CA -0.181 57.826 58.000 0.010 0.000 1.380 287 F CB 0.118 39.065 39.000 -0.089 0.000 1.079 287 F HN -0.023 nan 8.300 nan 0.000 0.550 288 K N 0.936 121.406 120.400 0.117 0.000 2.074 288 K HA -0.261 4.026 4.320 -0.055 0.000 0.209 288 K C 1.771 178.457 176.600 0.144 0.000 1.048 288 K CA 1.993 58.340 56.287 0.099 0.000 0.926 288 K CB 0.005 32.528 32.500 0.039 0.000 0.713 288 K HN 0.171 nan 8.250 nan 0.000 0.444 289 E N -0.876 119.377 120.200 0.088 0.000 2.208 289 E HA -0.155 4.162 4.350 -0.055 0.000 0.193 289 E C 1.553 178.275 176.600 0.203 0.000 0.988 289 E CA 0.892 57.353 56.400 0.102 0.000 0.828 289 E CB -0.143 29.557 29.700 -0.000 0.000 0.763 289 E HN 0.393 nan 8.360 nan 0.000 0.478 290 Y N 0.080 120.445 120.300 0.108 0.000 2.181 290 Y HA -0.215 4.302 4.550 -0.055 0.000 0.288 290 Y C 1.894 177.974 175.900 0.299 0.000 1.146 290 Y CA 1.606 59.846 58.100 0.232 0.000 1.164 290 Y CB 0.168 38.833 38.460 0.343 0.000 0.982 290 Y HN 0.058 nan 8.280 nan 0.000 0.515 291 V N -2.830 117.319 119.914 0.392 0.000 3.650 291 V HA 0.055 4.143 4.120 -0.055 0.000 0.271 291 V C 1.905 178.198 176.094 0.331 0.000 1.281 291 V CA 1.172 63.651 62.300 0.298 0.000 1.120 291 V CB -0.771 31.102 31.823 0.083 0.000 0.856 291 V HN 0.428 nan 8.190 nan 0.000 0.443 292 H N 1.806 120.996 119.070 0.200 0.000 2.387 292 H HA -0.101 4.422 4.556 -0.055 0.000 0.299 292 H C 1.608 177.024 175.328 0.146 0.000 1.099 292 H CA 2.326 58.472 56.048 0.164 0.000 1.315 292 H CB -0.040 29.783 29.762 0.101 0.000 1.380 292 H HN 0.425 nan 8.280 nan 0.000 0.513 293 D N -0.174 120.239 120.400 0.022 0.000 2.339 293 D HA 0.083 4.690 4.640 -0.055 0.000 0.217 293 D C 0.141 176.461 176.300 0.032 0.000 1.050 293 D CA 0.071 54.041 54.000 -0.051 0.000 0.856 293 D CB 0.146 40.947 40.800 0.002 0.000 0.922 293 D HN 0.410 nan 8.370 nan 0.000 0.518 294 I N 3.947 124.601 120.570 0.140 0.000 2.505 294 I HA 0.065 4.202 4.170 -0.055 0.000 0.287 294 I C -1.990 174.122 176.117 -0.007 0.000 1.104 294 I CA -1.521 59.878 61.300 0.164 0.000 1.387 294 I CB 0.680 38.860 38.000 0.299 0.000 1.404 294 I HN -0.282 nan 8.210 nan 0.000 0.528 295 P HA 0.096 nan 4.420 nan 0.000 0.271 295 P C -0.609 176.366 177.300 -0.542 0.000 1.216 295 P CA -0.087 62.773 63.100 -0.400 0.000 0.776 295 P CB 1.250 32.633 31.700 -0.529 0.000 0.881 296 V N 4.434 123.997 119.914 -0.584 0.000 2.483 296 V HA 0.332 4.419 4.120 -0.055 0.000 0.295 296 V C -0.469 175.306 176.094 -0.533 0.000 1.035 296 V CA -0.345 61.687 62.300 -0.447 0.000 0.896 296 V CB 0.730 32.450 31.823 -0.171 0.000 0.986 296 V HN 0.406 nan 8.190 nan 0.000 0.447 297 Y N 4.040 124.188 120.300 -0.252 0.000 2.361 297 Y HA 0.582 5.099 4.550 -0.056 0.000 0.337 297 Y C -0.220 175.661 175.900 -0.032 0.000 0.965 297 Y CA -0.924 57.087 58.100 -0.148 0.000 1.091 297 Y CB 1.773 40.009 38.460 -0.372 0.000 1.182 297 Y HN 0.522 nan 8.280 nan 0.000 0.450 298 L N 4.742 126.116 121.223 0.251 0.000 2.331 298 L HA 0.442 4.749 4.340 -0.055 0.000 0.278 298 L C -0.655 176.312 176.870 0.161 0.000 1.106 298 L CA -0.010 54.892 54.840 0.103 0.000 0.824 298 L CB 0.124 42.221 42.059 0.062 0.000 1.142 298 L HN 0.540 nan 8.230 nan 0.000 0.443 299 I N 5.921 126.563 120.570 0.119 0.000 2.352 299 I HA 0.111 4.248 4.170 -0.055 0.000 0.290 299 I C 0.836 176.998 176.117 0.074 0.000 1.036 299 I CA -0.286 61.093 61.300 0.131 0.000 1.336 299 I CB 1.183 39.244 38.000 0.102 0.000 1.407 299 I HN 0.635 nan 8.210 nan 0.000 0.497 300 V N 2.342 122.324 119.914 0.114 0.000 3.427 300 V HA 0.173 4.260 4.120 -0.055 0.000 0.305 300 V C 0.930 177.083 176.094 0.099 0.000 1.412 300 V CA -0.272 62.073 62.300 0.074 0.000 1.086 300 V CB -0.697 31.163 31.823 0.061 0.000 0.964 300 V HN 0.732 nan 8.190 nan 0.000 0.439 301 H N 2.704 121.796 119.070 0.037 0.000 2.972 301 H HA 0.052 4.574 4.556 -0.056 0.000 0.343 301 H C 0.449 175.730 175.328 -0.078 0.000 1.054 301 H CA 1.602 57.613 56.048 -0.060 0.000 1.412 301 H CB 1.541 31.121 29.762 -0.303 0.000 1.385 301 H HN 0.525 nan 8.280 nan 0.000 0.600 302 D N 2.159 122.482 120.400 -0.128 0.000 2.289 302 D HA -0.041 4.566 4.640 -0.055 0.000 0.207 302 D C 0.023 176.358 176.300 0.057 0.000 0.966 302 D CA 0.495 54.471 54.000 -0.040 0.000 0.868 302 D CB 0.413 41.147 40.800 -0.109 0.000 0.943 302 D HN 0.338 nan 8.370 nan 0.000 0.514 303 N N 0.499 119.357 118.700 0.263 0.000 2.703 303 N HA 0.105 4.812 4.740 -0.055 0.000 0.283 303 N C -2.057 173.433 175.510 -0.033 0.000 1.851 303 N CA -0.806 52.315 53.050 0.118 0.000 0.826 303 N CB 1.835 40.371 38.487 0.082 0.000 1.239 303 N HN 0.046 nan 8.380 nan 0.000 0.495 304 P HA -0.053 nan 4.420 nan 0.000 0.219 304 P C 1.523 178.665 177.300 -0.262 0.000 1.150 304 P CA 0.919 63.818 63.100 -0.335 0.000 0.814 304 P CB 0.375 31.902 31.700 -0.288 0.000 0.787 305 G N 0.760 109.437 108.800 -0.204 0.000 2.440 305 G HA2 -0.217 3.710 3.960 -0.055 0.000 0.218 305 G HA3 -0.217 3.710 3.960 -0.055 0.000 0.218 305 G C 1.681 176.503 174.900 -0.129 0.000 1.154 305 G CA 0.593 45.590 45.100 -0.173 0.000 0.767 305 G HN 0.230 nan 8.290 nan 0.000 0.552 306 L N -0.193 120.966 121.223 -0.107 0.000 2.056 306 L HA 0.073 4.380 4.340 -0.055 0.000 0.207 306 L C 2.785 179.600 176.870 -0.092 0.000 1.078 306 L CA 0.311 55.102 54.840 -0.082 0.000 0.749 306 L CB -0.384 41.640 42.059 -0.058 0.000 0.901 306 L HN 0.163 nan 8.230 nan 0.000 0.433 307 L N -0.091 121.048 121.223 -0.140 0.000 2.012 307 L HA -0.176 4.132 4.340 -0.055 0.000 0.210 307 L C 2.354 179.140 176.870 -0.141 0.000 1.073 307 L CA 2.016 56.754 54.840 -0.169 0.000 0.748 307 L CB -0.713 41.142 42.059 -0.340 0.000 0.891 307 L HN 0.338 nan 8.230 nan 0.000 0.431 308 G N -1.983 106.724 108.800 -0.154 0.000 2.430 308 G HA2 -0.162 3.765 3.960 -0.055 0.000 0.216 308 G HA3 -0.162 3.765 3.960 -0.055 0.000 0.216 308 G C 1.629 176.504 174.900 -0.042 0.000 1.146 308 G CA 0.633 45.666 45.100 -0.112 0.000 0.793 308 G HN 0.392 nan 8.290 nan 0.000 0.537 309 S N 0.853 116.525 115.700 -0.047 0.000 2.368 309 S HA -0.072 4.366 4.470 -0.055 0.000 0.225 309 S C 2.528 177.146 174.600 0.031 0.000 1.030 309 S CA 1.228 59.431 58.200 0.005 0.000 0.999 309 S CB -0.581 62.609 63.200 -0.016 0.000 0.844 309 S HN 0.499 nan 8.310 nan 0.000 0.459 310 G N 1.465 110.255 108.800 -0.016 0.000 2.446 310 G HA2 -0.113 3.814 3.960 -0.055 0.000 0.217 310 G HA3 -0.113 3.814 3.960 -0.055 0.000 0.217 310 G C 1.581 176.457 174.900 -0.040 0.000 1.168 310 G CA 1.012 46.092 45.100 -0.032 0.000 0.771 310 G HN 0.583 nan 8.290 nan 0.000 0.551 311 A N 0.451 123.253 122.820 -0.031 0.000 1.877 311 A HA -0.127 4.160 4.320 -0.055 0.000 0.216 311 A C 2.101 179.688 177.584 0.005 0.000 1.186 311 A CA 2.159 54.182 52.037 -0.024 0.000 0.620 311 A CB -0.932 18.055 19.000 -0.023 0.000 0.822 311 A HN 0.546 nan 8.150 nan 0.000 0.443 312 H N -0.663 118.383 119.070 -0.039 0.000 2.319 312 H HA -0.148 4.375 4.556 -0.054 0.000 0.297 312 H C 1.803 177.116 175.328 -0.024 0.000 1.097 312 H CA 2.075 58.111 56.048 -0.019 0.000 1.285 312 H CB -0.254 29.502 29.762 -0.011 0.000 1.368 312 H HN 0.332 nan 8.280 nan 0.000 0.495 313 L N 0.499 121.692 121.223 -0.049 0.000 2.027 313 L HA -0.064 4.243 4.340 -0.055 0.000 0.206 313 L C 2.379 179.147 176.870 -0.170 0.000 1.074 313 L CA 1.565 56.338 54.840 -0.111 0.000 0.745 313 L CB -0.518 41.528 42.059 -0.022 0.000 0.898 313 L HN 0.175 nan 8.230 nan 0.000 0.433 314 R N -0.870 119.530 120.500 -0.167 0.000 2.091 314 R HA -0.217 4.090 4.340 -0.055 0.000 0.238 314 R C 2.331 178.571 176.300 -0.100 0.000 1.136 314 R CA 1.806 57.760 56.100 -0.244 0.000 0.959 314 R CB -0.528 29.566 30.300 -0.344 0.000 0.856 314 R HN 0.562 nan 8.270 nan 0.000 0.437 315 Q N 0.127 119.872 119.800 -0.092 0.000 2.124 315 Q HA -0.141 4.166 4.340 -0.055 0.000 0.202 315 Q C 1.514 177.450 176.000 -0.108 0.000 0.977 315 Q CA 1.818 57.585 55.803 -0.060 0.000 0.850 315 Q CB 0.100 28.801 28.738 -0.061 0.000 0.901 315 Q HN 0.280 nan 8.270 nan 0.000 0.429 316 T N 0.852 115.278 114.554 -0.213 0.000 2.867 316 T HA -0.095 4.222 4.350 -0.055 0.000 0.268 316 T C 1.213 175.797 174.700 -0.194 0.000 1.057 316 T CA 0.633 62.602 62.100 -0.219 0.000 1.136 316 T CB 0.010 68.703 68.868 -0.292 0.000 0.874 316 T HN 0.134 nan 8.240 nan 0.000 0.466 317 L N 0.455 121.578 121.223 -0.167 0.000 2.627 317 L HA 0.333 4.641 4.340 -0.055 0.000 0.233 317 L C 1.857 178.737 176.870 0.016 0.000 1.144 317 L CA 0.677 55.443 54.840 -0.123 0.000 0.892 317 L CB -0.791 41.234 42.059 -0.057 0.000 1.039 317 L HN 0.462 nan 8.230 nan 0.000 0.442 318 G N -2.237 106.567 108.800 0.006 0.000 2.176 318 G HA2 -0.234 3.693 3.960 -0.055 0.000 0.232 318 G HA3 -0.234 3.693 3.960 -0.055 0.000 0.232 318 G C 0.463 175.340 174.900 -0.039 0.000 0.986 318 G CA -0.288 44.794 45.100 -0.030 0.000 0.643 318 G HN 0.444 nan 8.290 nan 0.000 0.522 319 H N -0.103 118.929 119.070 -0.064 0.000 2.652 319 H HA 0.440 4.964 4.556 -0.054 0.000 0.349 319 H C 0.429 175.737 175.328 -0.033 0.000 1.099 319 H CA 0.119 56.140 56.048 -0.045 0.000 1.417 319 H CB 1.180 30.915 29.762 -0.045 0.000 1.457 319 H HN 0.185 nan 8.280 nan 0.000 0.568 320 I N 3.753 124.368 120.570 0.075 0.000 2.365 320 I HA 0.055 4.192 4.170 -0.055 0.000 0.291 320 I C 0.447 176.609 176.117 0.075 0.000 1.004 320 I CA -0.087 61.245 61.300 0.052 0.000 1.311 320 I CB 0.744 38.757 38.000 0.022 0.000 1.401 320 I HN 0.209 nan 8.210 nan 0.000 0.491 321 L N 0.000 121.266 121.223 0.072 0.000 2.949 321 L HA 0.000 4.307 4.340 -0.055 0.000 0.249 321 L CA 0.000 54.887 54.840 0.078 0.000 0.813 321 L CB 0.000 42.108 42.059 0.081 0.000 0.961 321 L HN 0.000 nan 8.230 nan 0.000 0.502