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 1xrh_1_B DATA FIRST_RESID 2 DATA SEQUENCE SSKISRETLH QLIENKLCQA GLKREHAATV AEVLVYADAR GIHSHGAVRV DATA SEQUENCE EYYAERISKG GTNREPEFRL EETGPCSAIL HADNAAGQVA AKXGXEHAIK DATA SEQUENCE TAQQNGVAVV GISRXGHSGA ISYFVQQAAR AGFIGISXCQ SDPXVVPFGG DATA SEQUENCE AEIYYGTNPL AFAAPGEGDE ILTFDXATTV QAWGKVLDAR SRNXSIPDTW DATA SEQUENCE AVDKNGVPTT DPFAVHALLP AAGPKGYGLX XXIDVLSGVL LGLPFGRQVS DATA SEQUENCE SXYDDLHAGR NLGQLHIVIN PNFFSSSELF RQHLSQTXRE LNAITPAPGF DATA SEQUENCE NQVYYPGQDQ DIKQRKAAVE GIEIVDDIYQ YLISDALYNT SYE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.575 174.600 -0.041 0.000 1.055 2 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 2 S CB 0.000 63.179 63.200 -0.034 0.000 0.593 3 S N 2.503 118.170 115.700 -0.054 0.000 2.704 3 S HA 0.709 5.179 4.470 -0.000 0.000 0.305 3 S C -1.053 173.517 174.600 -0.051 0.000 1.107 3 S CA -0.891 57.261 58.200 -0.080 0.000 0.993 3 S CB 1.539 64.641 63.200 -0.163 0.000 1.110 3 S HN 0.630 nan 8.310 nan 0.000 0.534 4 K N 1.502 121.872 120.400 -0.050 0.000 2.443 4 K HA 0.636 4.956 4.320 -0.000 0.000 0.252 4 K C -1.125 175.468 176.600 -0.012 0.000 0.933 4 K CA -0.457 55.822 56.287 -0.014 0.000 0.792 4 K CB 1.452 33.950 32.500 -0.003 0.000 1.185 4 K HN 0.626 nan 8.250 nan 0.000 0.425 5 I N -1.239 119.347 120.570 0.027 0.000 2.828 5 I HA 0.461 4.631 4.170 -0.000 0.000 0.302 5 I C 0.133 176.289 176.117 0.065 0.000 1.101 5 I CA -1.032 60.296 61.300 0.048 0.000 1.031 5 I CB 2.017 40.075 38.000 0.096 0.000 1.231 5 I HN 0.508 nan 8.210 nan 0.000 0.427 6 S N 3.366 119.105 115.700 0.065 0.000 2.579 6 S HA 0.303 4.773 4.470 -0.000 0.000 0.275 6 S C 0.969 175.620 174.600 0.086 0.000 1.345 6 S CA -0.401 57.838 58.200 0.064 0.000 1.031 6 S CB 1.165 64.397 63.200 0.054 0.000 0.892 6 S HN 0.824 nan 8.310 nan 0.000 0.529 7 R N 1.429 121.978 120.500 0.081 0.000 2.103 7 R HA -0.153 4.187 4.340 -0.000 0.000 0.242 7 R C 2.026 178.403 176.300 0.129 0.000 1.142 7 R CA 2.146 58.309 56.100 0.104 0.000 0.960 7 R CB -0.499 29.852 30.300 0.086 0.000 0.858 7 R HN 0.731 nan 8.270 nan 0.000 0.439 8 E N -0.343 119.913 120.200 0.093 0.000 2.047 8 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 8 E C 2.066 178.741 176.600 0.125 0.000 0.987 8 E CA 1.650 58.104 56.400 0.090 0.000 0.799 8 E CB -0.321 29.405 29.700 0.044 0.000 0.752 8 E HN 0.211 nan 8.360 nan 0.000 0.449 9 T N 1.240 115.859 114.554 0.108 0.000 2.746 9 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 9 T C 1.740 176.519 174.700 0.130 0.000 1.039 9 T CA 1.009 63.177 62.100 0.113 0.000 1.142 9 T CB -0.309 68.626 68.868 0.113 0.000 0.866 9 T HN 0.026 nan 8.240 nan 0.000 0.444 10 L N 1.146 122.454 121.223 0.142 0.000 2.046 10 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 10 L C 2.334 179.279 176.870 0.125 0.000 1.077 10 L CA 1.879 56.802 54.840 0.137 0.000 0.747 10 L CB -0.941 41.204 42.059 0.143 0.000 0.896 10 L HN 0.371 nan 8.230 nan 0.000 0.432 11 H N -0.732 118.382 119.070 0.074 0.000 2.319 11 H HA -0.171 4.385 4.556 -0.000 0.000 0.299 11 H C 1.972 177.331 175.328 0.052 0.000 1.092 11 H CA 2.070 58.157 56.048 0.065 0.000 1.302 11 H CB 0.201 29.998 29.762 0.059 0.000 1.373 11 H HN 0.413 nan 8.280 nan 0.000 0.497 12 Q N 0.599 120.532 119.800 0.222 0.000 2.079 12 Q HA -0.067 4.273 4.340 -0.000 0.000 0.200 12 Q C 2.985 179.009 176.000 0.040 0.000 0.974 12 Q CA 0.741 56.631 55.803 0.145 0.000 0.840 12 Q CB -0.463 28.351 28.738 0.127 0.000 0.898 12 Q HN 0.498 nan 8.270 nan 0.000 0.430 13 L N -0.085 121.155 121.223 0.028 0.000 2.042 13 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 13 L C 2.376 179.228 176.870 -0.031 0.000 1.076 13 L CA 1.015 55.843 54.840 -0.020 0.000 0.749 13 L CB -0.439 41.605 42.059 -0.026 0.000 0.893 13 L HN 0.173 nan 8.230 nan 0.000 0.432 14 I N -0.508 120.050 120.570 -0.020 0.000 2.202 14 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 14 I C 2.652 178.743 176.117 -0.045 0.000 1.091 14 I CA 1.331 62.622 61.300 -0.014 0.000 1.368 14 I CB -0.295 37.693 38.000 -0.021 0.000 1.058 14 I HN 0.357 nan 8.210 nan 0.000 0.410 15 E N 1.346 121.482 120.200 -0.107 0.000 2.031 15 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 15 E C 1.955 178.544 176.600 -0.019 0.000 0.994 15 E CA 1.522 57.875 56.400 -0.079 0.000 0.800 15 E CB 0.031 29.688 29.700 -0.072 0.000 0.752 15 E HN 0.409 nan 8.360 nan 0.000 0.447 16 N N 0.878 119.570 118.700 -0.013 0.000 2.069 16 N HA -0.195 4.545 4.740 -0.000 0.000 0.191 16 N C 1.754 177.252 175.510 -0.020 0.000 1.031 16 N CA 1.383 54.425 53.050 -0.013 0.000 0.852 16 N CB -0.423 38.051 38.487 -0.023 0.000 1.018 16 N HN 0.077 nan 8.380 nan 0.000 0.423 17 K N 0.955 121.337 120.400 -0.031 0.000 2.044 17 K HA -0.056 4.264 4.320 -0.000 0.000 0.210 17 K C 1.702 178.318 176.600 0.028 0.000 1.049 17 K CA 0.916 57.191 56.287 -0.021 0.000 0.927 17 K CB -0.523 31.967 32.500 -0.018 0.000 0.713 17 K HN -0.006 nan 8.250 nan 0.000 0.443 18 L N 0.233 121.478 121.223 0.035 0.000 2.201 18 L HA -0.111 4.229 4.340 -0.000 0.000 0.212 18 L C 2.306 179.193 176.870 0.028 0.000 1.105 18 L CA 1.136 56.001 54.840 0.042 0.000 0.775 18 L CB -0.909 41.168 42.059 0.031 0.000 0.913 18 L HN 0.341 nan 8.230 nan 0.000 0.440 19 C N -1.343 117.968 119.300 0.018 0.000 2.508 19 C HA -0.166 4.294 4.460 -0.000 0.000 0.280 19 C C 2.851 177.848 174.990 0.013 0.000 1.262 19 C CA 0.684 59.710 59.018 0.014 0.000 1.706 19 C CB -0.489 27.256 27.740 0.009 0.000 2.078 19 C HN 0.590 nan 8.230 nan 0.000 0.480 20 Q N 0.337 120.142 119.800 0.009 0.000 2.197 20 Q HA -0.210 4.130 4.340 -0.000 0.000 0.207 20 Q C 1.955 177.969 176.000 0.024 0.000 0.984 20 Q CA 1.910 57.718 55.803 0.008 0.000 0.869 20 Q CB -0.167 28.567 28.738 -0.006 0.000 0.906 20 Q HN 0.710 nan 8.270 nan 0.000 0.426 21 A N -1.265 121.578 122.820 0.038 0.000 2.218 21 A HA 0.276 4.596 4.320 -0.000 0.000 0.209 21 A C 1.462 179.065 177.584 0.032 0.000 1.168 21 A CA 1.052 53.120 52.037 0.052 0.000 0.804 21 A CB 0.196 19.240 19.000 0.073 0.000 0.834 21 A HN 0.589 nan 8.150 nan 0.000 0.482 22 G N -1.531 107.282 108.800 0.022 0.000 2.901 22 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.194 22 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.194 22 G C 0.178 175.085 174.900 0.012 0.000 1.020 22 G CA -0.164 44.944 45.100 0.014 0.000 0.787 22 G HN 0.250 nan 8.290 nan 0.000 0.477 23 L N 1.553 122.790 121.223 0.022 0.000 2.483 23 L HA 0.290 4.630 4.340 -0.000 0.000 0.275 23 L C 1.032 177.905 176.870 0.005 0.000 1.220 23 L CA -0.028 54.835 54.840 0.039 0.000 0.833 23 L CB 0.419 42.523 42.059 0.075 0.000 1.102 23 L HN 0.109 nan 8.230 nan 0.000 0.490 24 K N 1.163 121.532 120.400 -0.050 0.000 2.319 24 K HA -0.006 4.314 4.320 -0.000 0.000 0.265 24 K C 0.992 177.566 176.600 -0.044 0.000 1.000 24 K CA -0.047 56.175 56.287 -0.108 0.000 0.943 24 K CB 0.637 32.961 32.500 -0.294 0.000 0.950 24 K HN 0.416 nan 8.250 nan 0.000 0.485 25 R N 2.019 122.505 120.500 -0.024 0.000 2.105 25 R HA -0.215 4.125 4.340 -0.000 0.000 0.239 25 R C 1.888 178.214 176.300 0.044 0.000 1.135 25 R CA 1.933 58.043 56.100 0.016 0.000 0.967 25 R CB 0.039 30.350 30.300 0.018 0.000 0.861 25 R HN 0.750 nan 8.270 nan 0.000 0.442 26 E N -0.593 119.620 120.200 0.023 0.000 2.110 26 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 26 E C 1.487 178.199 176.600 0.187 0.000 0.988 26 E CA 1.474 57.921 56.400 0.078 0.000 0.804 26 E CB -0.077 29.653 29.700 0.050 0.000 0.745 26 E HN 0.654 nan 8.360 nan 0.000 0.458 27 H N -0.636 118.453 119.070 0.033 0.000 2.333 27 H HA -0.015 4.541 4.556 -0.000 0.000 0.302 27 H C 2.202 177.530 175.328 -0.000 0.000 1.075 27 H CA 0.622 56.686 56.048 0.026 0.000 1.348 27 H CB 0.046 29.830 29.762 0.037 0.000 1.393 27 H HN 0.298 nan 8.280 nan 0.000 0.509 28 A N 1.364 124.262 122.820 0.131 0.000 1.917 28 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 28 A C 2.539 180.126 177.584 0.005 0.000 1.182 28 A CA 1.676 53.739 52.037 0.045 0.000 0.633 28 A CB -0.883 18.136 19.000 0.032 0.000 0.819 28 A HN 0.490 nan 8.150 nan 0.000 0.448 29 A N -1.495 121.357 122.820 0.054 0.000 1.930 29 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 29 A C 2.289 179.933 177.584 0.099 0.000 1.175 29 A CA 2.132 54.227 52.037 0.097 0.000 0.627 29 A CB -1.053 18.068 19.000 0.202 0.000 0.815 29 A HN 0.427 nan 8.150 nan 0.000 0.443 30 T N -0.333 114.263 114.554 0.070 0.000 2.777 30 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 30 T C 1.907 176.569 174.700 -0.063 0.000 1.040 30 T CA 1.492 63.605 62.100 0.021 0.000 1.141 30 T CB -0.381 68.495 68.868 0.014 0.000 0.868 30 T HN 0.144 nan 8.240 nan 0.000 0.444 31 V N 1.923 121.793 119.914 -0.073 0.000 2.287 31 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 31 V C 2.897 178.929 176.094 -0.103 0.000 1.053 31 V CA 1.843 64.073 62.300 -0.118 0.000 1.027 31 V CB -1.279 30.463 31.823 -0.134 0.000 0.646 31 V HN 0.534 nan 8.190 nan 0.000 0.447 32 A N 0.219 122.963 122.820 -0.127 0.000 1.883 32 A HA -0.318 4.002 4.320 -0.000 0.000 0.217 32 A C 2.317 179.837 177.584 -0.107 0.000 1.186 32 A CA 2.235 54.147 52.037 -0.208 0.000 0.624 32 A CB -0.622 18.034 19.000 -0.574 0.000 0.822 32 A HN 0.747 nan 8.150 nan 0.000 0.444 33 E N -0.055 120.144 120.200 -0.001 0.000 2.077 33 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 33 E C 1.709 178.309 176.600 0.001 0.000 0.989 33 E CA 1.765 58.256 56.400 0.151 0.000 0.800 33 E CB -0.317 29.492 29.700 0.182 0.000 0.746 33 E HN 0.299 nan 8.360 nan 0.000 0.452 34 V N 1.546 121.312 119.914 -0.247 0.000 2.515 34 V HA -0.216 3.904 4.120 -0.000 0.000 0.250 34 V C 2.441 178.525 176.094 -0.017 0.000 1.058 34 V CA 1.305 63.347 62.300 -0.429 0.000 1.064 34 V CB -0.434 30.998 31.823 -0.652 0.000 0.675 34 V HN 0.331 nan 8.190 nan 0.000 0.461 35 L N -0.714 120.535 121.223 0.042 0.000 2.072 35 L HA -0.072 4.268 4.340 -0.000 0.000 0.205 35 L C 2.475 179.438 176.870 0.155 0.000 1.079 35 L CA 0.854 55.776 54.840 0.137 0.000 0.752 35 L CB -0.643 41.507 42.059 0.150 0.000 0.906 35 L HN 0.178 nan 8.230 nan 0.000 0.436 36 V N -0.554 119.448 119.914 0.147 0.000 2.407 36 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 36 V C 2.279 178.472 176.094 0.165 0.000 1.055 36 V CA 1.832 64.227 62.300 0.158 0.000 1.049 36 V CB -0.667 31.267 31.823 0.184 0.000 0.662 36 V HN 0.432 nan 8.190 nan 0.000 0.455 37 Y N 1.571 121.922 120.300 0.085 0.000 2.097 37 Y HA -0.267 4.283 4.550 -0.000 0.000 0.282 37 Y C 2.383 178.315 175.900 0.054 0.000 1.152 37 Y CA 1.905 60.063 58.100 0.096 0.000 1.136 37 Y CB -0.632 37.948 38.460 0.200 0.000 0.975 37 Y HN 0.144 nan 8.280 nan 0.000 0.498 38 A N 0.466 123.350 122.820 0.107 0.000 1.865 38 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 38 A C 2.032 179.542 177.584 -0.123 0.000 1.191 38 A CA 2.185 54.212 52.037 -0.017 0.000 0.623 38 A CB -1.122 17.977 19.000 0.164 0.000 0.826 38 A HN 0.600 nan 8.150 nan 0.000 0.444 39 D N -0.158 120.229 120.400 -0.022 0.000 2.123 39 D HA -0.091 4.549 4.640 -0.000 0.000 0.196 39 D C 2.176 178.424 176.300 -0.087 0.000 0.992 39 D CA 1.553 55.535 54.000 -0.031 0.000 0.833 39 D CB -0.376 40.520 40.800 0.160 0.000 0.954 39 D HN 0.438 nan 8.370 nan 0.000 0.455 40 A N 0.516 123.291 122.820 -0.076 0.000 2.015 40 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 40 A C 2.003 179.488 177.584 -0.165 0.000 1.163 40 A CA 0.876 52.865 52.037 -0.081 0.000 0.646 40 A CB -0.255 18.705 19.000 -0.066 0.000 0.806 40 A HN 0.114 nan 8.150 nan 0.000 0.448 41 R N -1.452 118.880 120.500 -0.280 0.000 2.334 41 R HA 0.229 4.569 4.340 -0.000 0.000 0.220 41 R C 1.161 177.318 176.300 -0.239 0.000 0.917 41 R CA 0.503 56.435 56.100 -0.280 0.000 1.073 41 R CB 0.006 30.066 30.300 -0.400 0.000 1.056 41 R HN 0.637 nan 8.270 nan 0.000 0.506 42 G N 1.332 109.939 108.800 -0.321 0.000 2.157 42 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.248 42 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.248 42 G C 0.309 174.909 174.900 -0.501 0.000 0.979 42 G CA -0.226 44.620 45.100 -0.424 0.000 0.650 42 G HN 0.317 nan 8.290 nan 0.000 0.529 43 I N 2.344 122.683 120.570 -0.385 0.000 2.320 43 I HA 0.204 4.374 4.170 -0.000 0.000 0.283 43 I C 1.684 177.735 176.117 -0.109 0.000 1.086 43 I CA -0.797 60.404 61.300 -0.165 0.000 1.539 43 I CB -0.264 37.695 38.000 -0.069 0.000 1.504 43 I HN 0.090 nan 8.210 nan 0.000 0.661 44 H N 1.460 120.581 119.070 0.084 0.000 2.456 44 H HA -0.127 4.429 4.556 -0.000 0.000 0.296 44 H C 2.336 177.714 175.328 0.084 0.000 1.079 44 H CA 1.642 57.738 56.048 0.081 0.000 1.322 44 H CB -0.095 29.701 29.762 0.057 0.000 1.388 44 H HN 0.575 nan 8.280 nan 0.000 0.538 45 S N 0.559 116.371 115.700 0.186 0.000 2.440 45 S HA -0.178 4.292 4.470 -0.000 0.000 0.238 45 S C 1.225 175.770 174.600 -0.091 0.000 1.010 45 S CA 1.369 59.612 58.200 0.072 0.000 0.972 45 S CB -0.350 62.908 63.200 0.096 0.000 0.774 45 S HN 0.530 nan 8.310 nan 0.000 0.501 46 H N 0.579 119.713 119.070 0.108 0.000 2.592 46 H HA 0.522 5.078 4.556 -0.000 0.000 0.279 46 H C 1.373 176.799 175.328 0.163 0.000 1.089 46 H CA 0.006 56.148 56.048 0.156 0.000 1.150 46 H CB 0.196 30.054 29.762 0.160 0.000 1.575 46 H HN 0.453 nan 8.280 nan 0.000 0.547 47 G N -0.245 108.678 108.800 0.205 0.000 3.022 47 G HA2 0.330 4.290 3.960 -0.000 0.000 0.157 47 G HA3 0.330 4.290 3.960 -0.000 0.000 0.157 47 G C 1.317 176.323 174.900 0.178 0.000 1.468 47 G CA 0.065 45.283 45.100 0.197 0.000 1.058 47 G HN 0.314 nan 8.290 nan 0.000 0.581 48 A N -1.176 121.748 122.820 0.174 0.000 2.121 48 A HA 0.117 4.437 4.320 -0.000 0.000 0.218 48 A C 2.355 180.013 177.584 0.123 0.000 1.154 48 A CA 1.571 53.704 52.037 0.160 0.000 0.679 48 A CB -0.592 18.507 19.000 0.166 0.000 0.795 48 A HN 0.733 nan 8.150 nan 0.000 0.458 49 V N 0.089 120.059 119.914 0.094 0.000 2.594 49 V HA -0.186 3.933 4.120 -0.000 0.000 0.253 49 V C 2.261 178.336 176.094 -0.032 0.000 1.069 49 V CA 1.871 64.194 62.300 0.039 0.000 1.082 49 V CB -0.684 31.162 31.823 0.038 0.000 0.680 49 V HN 0.534 nan 8.190 nan 0.000 0.469 50 R N -0.526 119.935 120.500 -0.065 0.000 2.275 50 R HA 0.090 4.430 4.340 -0.000 0.000 0.199 50 R C 2.034 178.157 176.300 -0.296 0.000 0.989 50 R CA 0.895 56.834 56.100 -0.267 0.000 1.016 50 R CB -0.860 29.207 30.300 -0.388 0.000 0.918 50 R HN 0.507 nan 8.270 nan 0.000 0.473 51 V N 1.378 121.287 119.914 -0.008 0.000 2.332 51 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 51 V C 2.470 178.613 176.094 0.082 0.000 1.055 51 V CA 2.234 64.625 62.300 0.152 0.000 1.038 51 V CB -0.453 31.534 31.823 0.273 0.000 0.651 51 V HN 0.379 nan 8.190 nan 0.000 0.450 52 E N -0.299 119.837 120.200 -0.106 0.000 2.051 52 E HA -0.299 4.051 4.350 -0.000 0.000 0.192 52 E C 2.241 178.748 176.600 -0.154 0.000 0.991 52 E CA 1.872 58.139 56.400 -0.222 0.000 0.799 52 E CB -0.441 28.913 29.700 -0.578 0.000 0.748 52 E HN 0.696 nan 8.360 nan 0.000 0.449 53 Y N 0.029 120.039 120.300 -0.483 0.000 2.181 53 Y HA -0.276 4.274 4.550 -0.000 0.000 0.288 53 Y C 1.713 177.366 175.900 -0.412 0.000 1.146 53 Y CA 1.872 59.470 58.100 -0.837 0.000 1.164 53 Y CB -0.533 37.173 38.460 -1.257 0.000 0.982 53 Y HN 0.127 nan 8.280 nan 0.000 0.515 54 Y N 0.281 120.332 120.300 -0.414 0.000 2.165 54 Y HA -0.197 4.353 4.550 -0.000 0.000 0.286 54 Y C 2.797 178.509 175.900 -0.313 0.000 1.155 54 Y CA 0.977 58.838 58.100 -0.399 0.000 1.164 54 Y CB -1.468 36.930 38.460 -0.104 0.000 0.978 54 Y HN 0.278 nan 8.280 nan 0.000 0.513 55 A N -0.101 122.720 122.820 0.001 0.000 1.902 55 A HA -0.260 4.059 4.320 -0.000 0.000 0.217 55 A C 2.253 179.807 177.584 -0.050 0.000 1.181 55 A CA 1.860 53.928 52.037 0.051 0.000 0.623 55 A CB -0.806 18.318 19.000 0.206 0.000 0.818 55 A HN 0.537 nan 8.150 nan 0.000 0.443 56 E N -0.331 119.727 120.200 -0.237 0.000 2.077 56 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 56 E C 2.263 178.584 176.600 -0.465 0.000 0.989 56 E CA 1.405 57.450 56.400 -0.592 0.000 0.800 56 E CB -0.159 29.027 29.700 -0.858 0.000 0.746 56 E HN 0.611 nan 8.360 nan 0.000 0.452 57 R N 0.265 120.475 120.500 -0.483 0.000 2.075 57 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 57 R C 2.380 178.534 176.300 -0.244 0.000 1.126 57 R CA 1.408 57.271 56.100 -0.395 0.000 0.963 57 R CB -0.263 29.741 30.300 -0.494 0.000 0.858 57 R HN 0.241 nan 8.270 nan 0.000 0.435 58 I N 0.350 120.816 120.570 -0.174 0.000 2.163 58 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 58 I C 2.534 178.605 176.117 -0.076 0.000 1.085 58 I CA 1.474 62.718 61.300 -0.093 0.000 1.347 58 I CB -0.334 37.641 38.000 -0.043 0.000 1.044 58 I HN 0.249 nan 8.210 nan 0.000 0.408 59 S N 0.408 116.070 115.700 -0.064 0.000 2.387 59 S HA -0.207 4.263 4.470 -0.000 0.000 0.230 59 S C 1.773 176.332 174.600 -0.067 0.000 1.035 59 S CA 1.574 59.766 58.200 -0.014 0.000 1.014 59 S CB -0.136 63.114 63.200 0.082 0.000 0.836 59 S HN 0.346 nan 8.310 nan 0.000 0.466 60 K N -0.275 120.006 120.400 -0.198 0.000 2.417 60 K HA 0.249 4.569 4.320 -0.000 0.000 0.196 60 K C 1.100 177.544 176.600 -0.260 0.000 1.023 60 K CA 0.452 56.525 56.287 -0.356 0.000 1.122 60 K CB 0.179 32.191 32.500 -0.813 0.000 0.850 60 K HN 0.453 nan 8.250 nan 0.000 0.521 61 G N 0.666 109.390 108.800 -0.128 0.000 2.179 61 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.260 61 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.260 61 G C 0.804 175.669 174.900 -0.059 0.000 0.977 61 G CA 0.182 45.248 45.100 -0.057 0.000 0.641 61 G HN 0.475 nan 8.290 nan 0.000 0.533 62 G N -0.860 107.873 108.800 -0.111 0.000 2.679 62 G HA2 0.356 4.316 3.960 -0.000 0.000 0.212 62 G HA3 0.356 4.316 3.960 -0.000 0.000 0.212 62 G C 0.546 175.412 174.900 -0.056 0.000 1.137 62 G CA 1.531 46.588 45.100 -0.071 0.000 0.787 62 G HN 0.748 nan 8.290 nan 0.000 0.534 63 T N 0.521 115.035 114.554 -0.066 0.000 2.848 63 T HA 0.285 4.635 4.350 -0.000 0.000 0.285 63 T C -0.754 173.918 174.700 -0.046 0.000 0.995 63 T CA -0.723 61.344 62.100 -0.056 0.000 0.970 63 T CB 1.804 70.631 68.868 -0.069 0.000 0.976 63 T HN 0.018 nan 8.240 nan 0.000 0.441 64 N N 2.209 120.878 118.700 -0.051 0.000 2.452 64 N HA 0.052 4.792 4.740 -0.000 0.000 0.266 64 N C 1.277 176.779 175.510 -0.013 0.000 1.175 64 N CA -0.420 52.600 53.050 -0.050 0.000 0.945 64 N CB 0.711 39.141 38.487 -0.095 0.000 1.063 64 N HN 0.655 nan 8.380 nan 0.000 0.472 65 R N 1.892 122.394 120.500 0.003 0.000 2.276 65 R HA 0.178 4.518 4.340 -0.000 0.000 0.196 65 R C -0.522 175.798 176.300 0.034 0.000 0.961 65 R CA 0.661 56.785 56.100 0.041 0.000 1.024 65 R CB 0.323 30.634 30.300 0.017 0.000 0.940 65 R HN 0.309 nan 8.270 nan 0.000 0.480 66 E N 2.378 122.577 120.200 -0.000 0.000 3.898 66 E HA 0.252 4.602 4.350 -0.000 0.000 0.219 66 E C -2.531 174.033 176.600 -0.058 0.000 1.207 66 E CA -1.806 54.587 56.400 -0.012 0.000 1.240 66 E CB 1.533 31.222 29.700 -0.019 0.000 1.239 66 E HN 0.269 nan 8.360 nan 0.000 0.422 67 P HA 0.141 nan 4.420 nan 0.000 0.271 67 P C -0.367 176.729 177.300 -0.339 0.000 1.216 67 P CA -0.167 62.718 63.100 -0.359 0.000 0.776 67 P CB 1.162 32.412 31.700 -0.749 0.000 0.881 68 E N 2.020 122.040 120.200 -0.300 0.000 2.103 68 E HA 0.293 4.643 4.350 -0.000 0.000 0.254 68 E C -0.639 175.887 176.600 -0.123 0.000 0.940 68 E CA -0.410 55.909 56.400 -0.134 0.000 0.771 68 E CB -0.287 29.366 29.700 -0.079 0.000 1.153 68 E HN 0.313 nan 8.360 nan 0.000 0.428 69 F N 1.809 121.777 119.950 0.030 0.000 2.459 69 F HA 0.333 4.859 4.527 -0.000 0.000 0.346 69 F C 0.921 176.739 175.800 0.030 0.000 1.128 69 F CA -0.049 57.969 58.000 0.031 0.000 1.268 69 F CB 0.798 39.812 39.000 0.024 0.000 1.161 69 F HN 0.159 nan 8.300 nan 0.000 0.583 70 R N 3.129 123.791 120.500 0.270 0.000 2.518 70 R HA 0.381 4.721 4.340 -0.000 0.000 0.287 70 R C -2.153 174.258 176.300 0.186 0.000 1.135 70 R CA -0.930 55.274 56.100 0.173 0.000 0.967 70 R CB 1.149 31.512 30.300 0.105 0.000 1.212 70 R HN 0.621 nan 8.270 nan 0.000 0.422 71 L N 4.198 125.464 121.223 0.072 0.000 2.270 71 L HA 0.335 4.675 4.340 -0.000 0.000 0.286 71 L C -0.346 176.511 176.870 -0.021 0.000 1.059 71 L CA 0.210 55.029 54.840 -0.034 0.000 0.839 71 L CB 1.125 43.085 42.059 -0.165 0.000 1.221 71 L HN 0.627 nan 8.230 nan 0.000 0.431 72 E N 4.739 124.965 120.200 0.044 0.000 2.001 72 E HA 0.141 4.491 4.350 -0.000 0.000 0.279 72 E C -0.819 175.774 176.600 -0.011 0.000 1.045 72 E CA -0.290 56.145 56.400 0.059 0.000 0.833 72 E CB 0.435 30.258 29.700 0.205 0.000 1.077 72 E HN 0.601 nan 8.360 nan 0.000 0.397 73 E N 3.202 123.390 120.200 -0.021 0.000 2.180 73 E HA 0.025 4.374 4.350 -0.000 0.000 0.283 73 E C 0.604 177.217 176.600 0.022 0.000 1.061 73 E CA 0.046 56.448 56.400 0.003 0.000 0.861 73 E CB 1.106 30.826 29.700 0.032 0.000 1.056 73 E HN 0.593 nan 8.360 nan 0.000 0.407 74 T N -0.155 114.414 114.554 0.024 0.000 3.040 74 T HA 0.324 4.674 4.350 -0.000 0.000 0.250 74 T C 0.692 175.404 174.700 0.020 0.000 1.058 74 T CA 0.049 62.162 62.100 0.022 0.000 0.988 74 T CB 0.594 69.473 68.868 0.017 0.000 0.993 74 T HN 0.473 nan 8.240 nan 0.000 0.519 75 G N 1.037 109.852 108.800 0.025 0.000 2.495 75 G HA2 0.488 4.448 3.960 -0.000 0.000 0.294 75 G HA3 0.488 4.448 3.960 -0.000 0.000 0.294 75 G C -2.538 172.377 174.900 0.024 0.000 1.397 75 G CA -0.847 44.265 45.100 0.020 0.000 0.790 75 G HN -0.203 nan 8.290 nan 0.000 0.486 76 P HA 0.013 nan 4.420 nan 0.000 0.216 76 P C 1.074 178.371 177.300 -0.006 0.000 1.153 76 P CA 1.413 64.516 63.100 0.005 0.000 0.858 76 P CB 0.180 31.879 31.700 -0.003 0.000 0.789 77 C N -1.119 118.175 119.300 -0.010 0.000 2.969 77 C HA 0.455 4.915 4.460 -0.000 0.000 0.260 77 C C 0.605 175.594 174.990 -0.001 0.000 1.618 77 C CA -0.362 58.639 59.018 -0.029 0.000 1.774 77 C CB -1.267 26.438 27.740 -0.059 0.000 3.063 77 C HN 0.233 nan 8.230 nan 0.000 0.506 78 S N 0.310 116.028 115.700 0.028 0.000 2.595 78 S HA 0.952 5.422 4.470 -0.000 0.000 0.281 78 S C -0.890 173.744 174.600 0.058 0.000 1.117 78 S CA -0.086 58.134 58.200 0.033 0.000 0.873 78 S CB 2.352 65.559 63.200 0.012 0.000 1.108 78 S HN 1.059 nan 8.310 nan 0.000 0.477 79 A N 0.955 123.796 122.820 0.036 0.000 2.583 79 A HA 0.683 5.003 4.320 -0.000 0.000 0.292 79 A C -1.790 175.756 177.584 -0.064 0.000 1.045 79 A CA -0.799 51.237 52.037 -0.003 0.000 0.672 79 A CB 0.567 19.568 19.000 0.001 0.000 1.283 79 A HN 0.903 nan 8.150 nan 0.000 0.419 80 I N 1.137 121.634 120.570 -0.122 0.000 2.509 80 I HA 0.425 4.595 4.170 -0.000 0.000 0.293 80 I C -1.075 174.870 176.117 -0.285 0.000 1.020 80 I CA -0.872 60.290 61.300 -0.230 0.000 1.088 80 I CB 1.932 39.730 38.000 -0.338 0.000 1.267 80 I HN 0.564 nan 8.210 nan 0.000 0.430 81 L N 6.872 127.938 121.223 -0.261 0.000 2.264 81 L HA 0.366 4.706 4.340 -0.000 0.000 0.287 81 L C -0.348 176.421 176.870 -0.167 0.000 1.039 81 L CA -0.184 54.563 54.840 -0.155 0.000 0.829 81 L CB 0.020 42.029 42.059 -0.083 0.000 1.211 81 L HN 0.415 nan 8.230 nan 0.000 0.427 82 H N 5.304 124.395 119.070 0.035 0.000 2.878 82 H HA 0.282 4.838 4.556 -0.000 0.000 0.290 82 H C 0.434 175.800 175.328 0.064 0.000 1.065 82 H CA 0.402 56.464 56.048 0.023 0.000 1.477 82 H CB 1.078 30.841 29.762 0.002 0.000 1.484 82 H HN 0.783 nan 8.280 nan 0.000 0.504 83 A N 3.008 125.881 122.820 0.088 0.000 2.348 83 A HA 0.005 4.325 4.320 -0.000 0.000 0.224 83 A C 0.846 178.281 177.584 -0.249 0.000 1.227 83 A CA 0.094 52.135 52.037 0.007 0.000 0.885 83 A CB 0.108 19.176 19.000 0.113 0.000 0.933 83 A HN 0.774 nan 8.150 nan 0.000 0.506 84 D N 0.706 121.022 120.400 -0.140 0.000 2.737 84 D HA -0.219 4.421 4.640 -0.000 0.000 0.233 84 D C -0.132 176.074 176.300 -0.157 0.000 1.155 84 D CA 1.298 55.203 54.000 -0.159 0.000 0.667 84 D CB -1.793 38.857 40.800 -0.251 0.000 1.060 84 D HN 0.461 nan 8.370 nan 0.000 0.427 85 N N -2.461 116.175 118.700 -0.107 0.000 2.740 85 N HA -0.209 4.531 4.740 -0.000 0.000 0.248 85 N C 0.073 175.521 175.510 -0.103 0.000 1.062 85 N CA 1.133 54.135 53.050 -0.080 0.000 0.704 85 N CB -1.389 37.065 38.487 -0.055 0.000 0.968 85 N HN 0.620 nan 8.380 nan 0.000 0.547 86 A N -0.070 122.662 122.820 -0.146 0.000 2.296 86 A HA 0.710 5.030 4.320 -0.000 0.000 0.264 86 A C 0.903 178.445 177.584 -0.071 0.000 1.097 86 A CA 0.226 52.184 52.037 -0.132 0.000 0.811 86 A CB 0.376 19.280 19.000 -0.160 0.000 1.072 86 A HN 0.568 nan 8.150 nan 0.000 0.495 87 A N 0.033 122.802 122.820 -0.085 0.000 2.565 87 A HA 0.395 4.715 4.320 -0.000 0.000 0.237 87 A C 1.569 179.097 177.584 -0.092 0.000 1.053 87 A CA 0.395 52.363 52.037 -0.114 0.000 0.755 87 A CB -0.552 18.353 19.000 -0.158 0.000 0.980 87 A HN 1.744 nan 8.150 nan 0.000 0.506 88 G N 1.055 109.804 108.800 -0.086 0.000 2.442 88 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.219 88 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.219 88 G C 1.244 176.095 174.900 -0.082 0.000 1.141 88 G CA 1.345 46.398 45.100 -0.078 0.000 0.763 88 G HN 0.775 nan 8.290 nan 0.000 0.554 89 Q N -0.087 119.678 119.800 -0.058 0.000 2.079 89 Q HA 0.013 4.353 4.340 -0.000 0.000 0.200 89 Q C 2.858 178.854 176.000 -0.006 0.000 0.974 89 Q CA 1.125 56.950 55.803 0.037 0.000 0.840 89 Q CB -0.502 28.198 28.738 -0.063 0.000 0.898 89 Q HN 0.367 nan 8.270 nan 0.000 0.430 90 V N 0.730 120.590 119.914 -0.089 0.000 2.237 90 V HA -0.292 3.828 4.120 -0.000 0.000 0.245 90 V C 2.183 178.217 176.094 -0.100 0.000 1.046 90 V CA 1.812 64.035 62.300 -0.130 0.000 1.007 90 V CB -1.292 30.353 31.823 -0.295 0.000 0.638 90 V HN 0.441 nan 8.190 nan 0.000 0.445 91 A N 0.227 123.035 122.820 -0.021 0.000 1.873 91 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 91 A C 2.423 179.938 177.584 -0.115 0.000 1.193 91 A CA 2.776 54.822 52.037 0.015 0.000 0.629 91 A CB -1.072 17.958 19.000 0.050 0.000 0.826 91 A HN 0.626 nan 8.150 nan 0.000 0.447 92 A N -0.720 121.958 122.820 -0.236 0.000 1.933 92 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 92 A C 1.607 179.058 177.584 -0.220 0.000 1.175 92 A CA 1.586 53.362 52.037 -0.436 0.000 0.628 92 A CB -0.359 17.917 19.000 -1.207 0.000 0.814 92 A HN 0.581 nan 8.150 nan 0.000 0.444 98 H N 1.382 120.454 119.070 0.003 0.000 2.387 98 H HA 0.060 4.616 4.556 -0.000 0.000 0.299 98 H C 1.776 177.111 175.328 0.011 0.000 1.090 98 H CA 2.381 58.431 56.048 0.003 0.000 1.332 98 H CB 0.106 29.866 29.762 -0.004 0.000 1.386 98 H HN 0.212 nan 8.280 nan 0.000 0.516 99 A N 0.338 123.146 122.820 -0.021 0.000 1.930 99 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 99 A C 2.513 180.047 177.584 -0.084 0.000 1.175 99 A CA 1.465 53.465 52.037 -0.061 0.000 0.627 99 A CB -0.673 18.354 19.000 0.044 0.000 0.815 99 A HN 0.520 nan 8.150 nan 0.000 0.443 100 I N -0.854 119.705 120.570 -0.018 0.000 2.315 100 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 100 I C 2.577 178.739 176.117 0.074 0.000 1.117 100 I CA 1.120 62.476 61.300 0.093 0.000 1.404 100 I CB -0.131 37.907 38.000 0.062 0.000 1.071 100 I HN 0.216 nan 8.210 nan 0.000 0.419 101 K N 0.688 121.056 120.400 -0.054 0.000 2.026 101 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 101 K C 2.054 178.572 176.600 -0.135 0.000 1.048 101 K CA 2.006 58.244 56.287 -0.081 0.000 0.929 101 K CB -0.382 32.039 32.500 -0.132 0.000 0.713 101 K HN 0.237 nan 8.250 nan 0.000 0.439 102 T N 0.982 115.375 114.554 -0.268 0.000 2.746 102 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 102 T C 1.899 176.454 174.700 -0.241 0.000 1.039 102 T CA 1.507 63.455 62.100 -0.253 0.000 1.142 102 T CB -0.248 68.440 68.868 -0.299 0.000 0.866 102 T HN 0.362 nan 8.240 nan 0.000 0.444 103 A N 1.305 123.959 122.820 -0.278 0.000 1.930 103 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 103 A C 2.269 179.505 177.584 -0.581 0.000 1.175 103 A CA 1.874 53.614 52.037 -0.495 0.000 0.627 103 A CB -0.725 17.927 19.000 -0.581 0.000 0.815 103 A HN 0.474 nan 8.150 nan 0.000 0.443 104 Q N -0.101 119.574 119.800 -0.207 0.000 2.135 104 Q HA -0.265 4.075 4.340 -0.000 0.000 0.204 104 Q C 2.073 178.087 176.000 0.024 0.000 0.981 104 Q CA 2.558 58.409 55.803 0.080 0.000 0.856 104 Q CB -0.302 28.593 28.738 0.260 0.000 0.902 104 Q HN 0.744 nan 8.270 nan 0.000 0.425 105 Q N -0.564 119.210 119.800 -0.044 0.000 2.134 105 Q HA 0.046 4.386 4.340 -0.000 0.000 0.195 105 Q C 0.510 176.519 176.000 0.014 0.000 0.958 105 Q CA 1.449 57.266 55.803 0.023 0.000 0.840 105 Q CB 0.236 28.970 28.738 -0.008 0.000 0.918 105 Q HN 0.359 nan 8.270 nan 0.000 0.467 106 N N -0.637 117.940 118.700 -0.204 0.000 2.273 106 N HA 0.221 4.961 4.740 -0.000 0.000 0.231 106 N C 0.270 175.330 175.510 -0.749 0.000 1.134 106 N CA 0.694 53.590 53.050 -0.258 0.000 0.856 106 N CB 1.171 39.572 38.487 -0.143 0.000 1.068 106 N HN 0.477 nan 8.380 nan 0.000 0.510 107 G N -0.245 107.530 108.800 -1.707 0.000 2.412 107 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.252 107 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.252 107 G C 0.057 174.481 174.900 -0.793 0.000 1.038 107 G CA 0.825 44.705 45.100 -2.034 0.000 0.628 107 G HN 0.306 nan 8.290 nan 0.000 0.531 108 V N -0.244 119.364 119.914 -0.509 0.000 3.087 108 V HA 0.870 4.990 4.120 -0.000 0.000 0.306 108 V C -0.522 175.443 176.094 -0.216 0.000 1.187 108 V CA 0.023 62.155 62.300 -0.281 0.000 0.999 108 V CB 2.086 33.837 31.823 -0.121 0.000 1.049 108 V HN 1.813 nan 8.190 nan 0.000 0.431 109 A N 2.765 125.495 122.820 -0.150 0.000 2.540 109 A HA 0.836 5.156 4.320 -0.000 0.000 0.297 109 A C -1.844 175.721 177.584 -0.033 0.000 1.056 109 A CA -0.437 51.545 52.037 -0.091 0.000 0.700 109 A CB 2.034 20.968 19.000 -0.111 0.000 1.280 109 A HN 0.866 nan 8.150 nan 0.000 0.398 110 V N 2.425 122.336 119.914 -0.005 0.000 2.409 110 V HA 0.553 4.673 4.120 -0.000 0.000 0.290 110 V C -0.666 175.443 176.094 0.025 0.000 1.017 110 V CA -0.516 61.791 62.300 0.012 0.000 0.841 110 V CB 1.423 33.246 31.823 -0.001 0.000 1.003 110 V HN 0.743 nan 8.190 nan 0.000 0.426 111 V N 3.765 123.704 119.914 0.040 0.000 2.444 111 V HA 0.737 4.857 4.120 -0.000 0.000 0.294 111 V C 0.702 176.747 176.094 -0.081 0.000 1.022 111 V CA -0.414 61.900 62.300 0.023 0.000 0.850 111 V CB 1.893 33.783 31.823 0.112 0.000 0.992 111 V HN 0.888 nan 8.190 nan 0.000 0.426 112 G N 4.816 113.548 108.800 -0.113 0.000 2.420 112 G HA2 0.640 4.600 3.960 -0.000 0.000 0.284 112 G HA3 0.640 4.600 3.960 -0.000 0.000 0.284 112 G C -0.676 174.091 174.900 -0.222 0.000 1.177 112 G CA -0.448 44.548 45.100 -0.173 0.000 0.841 112 G HN 0.474 nan 8.290 nan 0.000 0.527 113 I N 1.316 121.733 120.570 -0.255 0.000 2.382 113 I HA 0.267 4.436 4.170 -0.000 0.000 0.285 113 I C 0.137 176.152 176.117 -0.169 0.000 1.007 113 I CA -0.809 60.355 61.300 -0.225 0.000 1.142 113 I CB 1.066 38.901 38.000 -0.275 0.000 1.289 113 I HN 0.362 nan 8.210 nan 0.000 0.453 114 S N 7.872 123.478 115.700 -0.156 0.000 2.420 114 S HA 0.659 5.129 4.470 -0.000 0.000 0.313 114 S C 0.005 174.580 174.600 -0.041 0.000 1.079 114 S CA -0.218 57.919 58.200 -0.105 0.000 1.104 114 S CB 0.375 63.484 63.200 -0.151 0.000 0.969 114 S HN 0.693 nan 8.310 nan 0.000 0.471 118 H N 0.747 119.874 119.070 0.096 0.000 3.107 118 H HA 0.169 4.725 4.556 -0.000 0.000 0.301 118 H C 1.473 176.871 175.328 0.115 0.000 0.981 118 H CA 1.022 57.157 56.048 0.145 0.000 1.443 118 H CB 0.928 30.859 29.762 0.282 0.000 1.479 118 H HN 0.468 nan 8.280 nan 0.000 0.564 119 S N 3.095 118.663 115.700 -0.220 0.000 2.575 119 S HA 0.258 4.728 4.470 -0.000 0.000 0.215 119 S C 1.139 175.746 174.600 0.011 0.000 0.966 119 S CA 0.113 58.267 58.200 -0.076 0.000 0.911 119 S CB 0.455 63.613 63.200 -0.071 0.000 0.780 119 S HN 1.082 nan 8.310 nan 0.000 0.514 120 G N 1.263 109.885 108.800 -0.297 0.000 2.545 120 G HA2 0.196 4.156 3.960 -0.000 0.000 0.216 120 G HA3 0.196 4.156 3.960 -0.000 0.000 0.216 120 G C -0.144 174.831 174.900 0.124 0.000 1.314 120 G CA -0.526 44.609 45.100 0.059 0.000 0.906 120 G HN 1.320 nan 8.290 nan 0.000 0.563 121 A N 0.321 123.212 122.820 0.119 0.000 2.444 121 A HA 0.543 4.863 4.320 -0.000 0.000 0.287 121 A C 1.782 179.373 177.584 0.012 0.000 1.195 121 A CA 0.531 52.550 52.037 -0.031 0.000 0.858 121 A CB -0.620 18.421 19.000 0.067 0.000 1.117 121 A HN 1.906 nan 8.150 nan 0.000 0.521 122 I N 1.601 122.208 120.570 0.063 0.000 3.083 122 I HA -0.140 4.030 4.170 -0.000 0.000 0.273 122 I C 1.769 177.942 176.117 0.094 0.000 1.297 122 I CA 1.477 62.909 61.300 0.220 0.000 1.452 122 I CB -0.386 37.774 38.000 0.266 0.000 1.078 122 I HN 0.584 nan 8.210 nan 0.000 0.484 123 S N 0.704 116.422 115.700 0.031 0.000 2.469 123 S HA -0.266 4.204 4.470 -0.000 0.000 0.238 123 S C 1.994 176.505 174.600 -0.148 0.000 0.998 123 S CA 0.865 59.083 58.200 0.029 0.000 0.957 123 S CB -1.055 62.220 63.200 0.126 0.000 0.764 123 S HN 0.759 nan 8.310 nan 0.000 0.514 124 Y N 1.794 121.749 120.300 -0.576 0.000 2.224 124 Y HA -0.066 4.484 4.550 -0.000 0.000 0.289 124 Y C 1.591 176.968 175.900 -0.872 0.000 1.146 124 Y CA 1.544 58.916 58.100 -1.213 0.000 1.182 124 Y CB -0.422 37.146 38.460 -1.486 0.000 0.983 124 Y HN 0.274 nan 8.280 nan 0.000 0.524 125 F N -0.482 119.415 119.950 -0.089 0.000 2.163 125 F HA -0.153 4.374 4.527 -0.000 0.000 0.297 125 F C 2.472 178.104 175.800 -0.281 0.000 1.094 125 F CA 1.347 59.249 58.000 -0.163 0.000 1.290 125 F CB -1.028 37.905 39.000 -0.112 0.000 1.017 125 F HN 0.003 nan 8.300 nan 0.000 0.483 126 V N -1.413 118.448 119.914 -0.089 0.000 2.759 126 V HA -0.201 3.919 4.120 -0.000 0.000 0.256 126 V C 1.993 177.972 176.094 -0.192 0.000 1.080 126 V CA 1.708 63.934 62.300 -0.124 0.000 1.101 126 V CB -0.837 30.947 31.823 -0.065 0.000 0.698 126 V HN 0.507 nan 8.190 nan 0.000 0.477 127 Q N 0.194 119.835 119.800 -0.265 0.000 2.311 127 Q HA -0.171 4.169 4.340 -0.000 0.000 0.203 127 Q C 2.208 178.012 176.000 -0.326 0.000 0.954 127 Q CA 1.481 57.119 55.803 -0.276 0.000 0.885 127 Q CB -0.043 28.519 28.738 -0.293 0.000 0.963 127 Q HN 0.808 nan 8.270 nan 0.000 0.471 128 Q N 0.101 119.669 119.800 -0.386 0.000 2.002 128 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 128 Q C 2.149 178.016 176.000 -0.220 0.000 0.988 128 Q CA 1.797 57.414 55.803 -0.309 0.000 0.843 128 Q CB -0.253 28.351 28.738 -0.223 0.000 0.908 128 Q HN 0.477 nan 8.270 nan 0.000 0.420 129 A N 1.094 123.807 122.820 -0.178 0.000 1.892 129 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 129 A C 2.285 179.762 177.584 -0.177 0.000 1.188 129 A CA 2.023 53.984 52.037 -0.127 0.000 0.631 129 A CB -1.000 17.962 19.000 -0.063 0.000 0.822 129 A HN 0.460 nan 8.150 nan 0.000 0.447 130 A N -0.436 122.279 122.820 -0.175 0.000 1.930 130 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 130 A C 2.231 179.710 177.584 -0.174 0.000 1.175 130 A CA 1.706 53.649 52.037 -0.157 0.000 0.627 130 A CB -0.479 18.439 19.000 -0.137 0.000 0.815 130 A HN 0.612 nan 8.150 nan 0.000 0.443 131 R N -0.258 120.129 120.500 -0.188 0.000 2.189 131 R HA 0.028 4.368 4.340 -0.000 0.000 0.223 131 R C 1.585 177.750 176.300 -0.224 0.000 1.092 131 R CA 1.192 57.186 56.100 -0.177 0.000 0.989 131 R CB -0.263 29.933 30.300 -0.174 0.000 0.876 131 R HN 0.382 nan 8.270 nan 0.000 0.457 132 A N -0.339 122.294 122.820 -0.311 0.000 2.308 132 A HA 0.301 4.621 4.320 -0.000 0.000 0.217 132 A C 1.218 178.367 177.584 -0.726 0.000 1.216 132 A CA 0.419 52.176 52.037 -0.467 0.000 0.864 132 A CB 0.145 18.844 19.000 -0.502 0.000 0.902 132 A HN 0.528 nan 8.150 nan 0.000 0.499 133 G N -1.611 106.898 108.800 -0.484 0.000 2.141 133 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.242 133 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.242 133 G C -0.006 174.766 174.900 -0.213 0.000 0.982 133 G CA 0.219 45.103 45.100 -0.361 0.000 0.662 133 G HN 0.426 nan 8.290 nan 0.000 0.527 134 F N -0.493 119.377 119.950 -0.133 0.000 2.575 134 F HA 0.694 5.220 4.527 -0.000 0.000 0.330 134 F C 1.019 176.696 175.800 -0.205 0.000 1.056 134 F CA -1.661 56.231 58.000 -0.180 0.000 0.964 134 F CB 1.376 40.280 39.000 -0.160 0.000 1.258 134 F HN -0.135 nan 8.300 nan 0.000 0.484 135 I N 1.095 121.662 120.570 -0.005 0.000 2.519 135 I HA 0.384 4.554 4.170 -0.000 0.000 0.287 135 I C 0.379 176.423 176.117 -0.121 0.000 1.047 135 I CA 0.007 61.223 61.300 -0.140 0.000 1.381 135 I CB 0.866 38.804 38.000 -0.104 0.000 1.417 135 I HN 0.595 nan 8.210 nan 0.000 0.540 136 G N 6.817 115.478 108.800 -0.231 0.000 2.566 136 G HA2 0.752 4.711 3.960 -0.000 0.000 0.311 136 G HA3 0.752 4.711 3.960 -0.000 0.000 0.311 136 G C -0.997 173.858 174.900 -0.075 0.000 1.322 136 G CA -0.407 44.616 45.100 -0.128 0.000 0.969 136 G HN 0.450 nan 8.290 nan 0.000 0.490 137 I N 1.014 121.617 120.570 0.055 0.000 2.608 137 I HA 0.640 4.810 4.170 -0.000 0.000 0.295 137 I C -0.040 176.165 176.117 0.146 0.000 1.049 137 I CA -0.665 60.736 61.300 0.170 0.000 1.063 137 I CB 2.407 40.532 38.000 0.208 0.000 1.248 137 I HN 0.525 nan 8.210 nan 0.000 0.424 141 Q N 1.162 120.978 119.800 0.027 0.000 2.249 141 Q HA 0.764 5.104 4.340 -0.000 0.000 0.226 141 Q C 0.008 176.044 176.000 0.060 0.000 0.983 141 Q CA -0.141 55.691 55.803 0.048 0.000 0.930 141 Q CB 1.384 30.155 28.738 0.055 0.000 1.193 141 Q HN 0.844 nan 8.270 nan 0.000 0.508 142 S N -0.633 115.101 115.700 0.057 0.000 2.685 142 S HA 0.264 4.734 4.470 -0.000 0.000 0.282 142 S C -1.693 172.899 174.600 -0.013 0.000 1.159 142 S CA -0.929 57.297 58.200 0.043 0.000 0.833 142 S CB 0.975 64.211 63.200 0.060 0.000 1.151 142 S HN 0.555 nan 8.310 nan 0.000 0.485 143 D N 3.011 123.366 120.400 -0.076 0.000 2.493 143 D HA 0.254 4.894 4.640 -0.000 0.000 0.240 143 D C -2.115 174.096 176.300 -0.148 0.000 1.142 143 D CA -0.321 53.587 54.000 -0.153 0.000 0.872 143 D CB -0.116 40.522 40.800 -0.270 0.000 1.173 143 D HN 0.215 nan 8.370 nan 0.000 0.467 147 V N 1.665 121.649 119.914 0.116 0.000 2.607 147 V HA 0.687 4.807 4.120 -0.000 0.000 0.289 147 V C -1.864 174.231 176.094 0.002 0.000 1.053 147 V CA -1.600 60.744 62.300 0.074 0.000 0.996 147 V CB 0.876 32.730 31.823 0.052 0.000 0.995 147 V HN 0.732 nan 8.190 nan 0.000 0.476 148 P HA 0.127 nan 4.420 nan 0.000 0.272 148 P C -0.459 176.557 177.300 -0.473 0.000 1.254 148 P CA -0.338 62.484 63.100 -0.463 0.000 0.795 148 P CB 0.344 31.772 31.700 -0.454 0.000 1.022 149 F N 0.723 120.095 119.950 -0.963 0.000 2.578 149 F HA 0.328 4.855 4.527 -0.000 0.000 0.381 149 F C 1.484 177.147 175.800 -0.228 0.000 1.069 149 F CA 1.441 59.205 58.000 -0.393 0.000 1.231 149 F CB -0.703 38.173 39.000 -0.206 0.000 1.086 149 F HN 0.681 nan 8.300 nan 0.000 0.564 150 G N 3.562 111.825 108.800 -0.894 0.000 2.162 150 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.260 150 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.260 150 G C 0.389 175.095 174.900 -0.323 0.000 0.976 150 G CA 0.075 44.769 45.100 -0.677 0.000 0.655 150 G HN 1.291 nan 8.290 nan 0.000 0.533 151 G N -1.848 106.804 108.800 -0.246 0.000 2.491 151 G HA2 0.768 4.728 3.960 -0.000 0.000 0.327 151 G HA3 0.768 4.728 3.960 -0.000 0.000 0.327 151 G C 0.596 175.449 174.900 -0.079 0.000 1.189 151 G CA 0.310 45.326 45.100 -0.140 0.000 0.956 151 G HN 1.324 nan 8.290 nan 0.000 0.491 152 A N -0.428 122.365 122.820 -0.045 0.000 2.508 152 A HA 0.465 4.785 4.320 -0.000 0.000 0.250 152 A C 0.570 178.162 177.584 0.012 0.000 1.208 152 A CA 0.052 52.077 52.037 -0.019 0.000 0.960 152 A CB 0.331 19.304 19.000 -0.045 0.000 1.099 152 A HN 0.572 nan 8.150 nan 0.000 0.542 153 E N -0.683 119.538 120.200 0.035 0.000 2.263 153 E HA 0.569 4.919 4.350 -0.000 0.000 0.264 153 E C -1.092 175.582 176.600 0.125 0.000 0.923 153 E CA -0.877 55.575 56.400 0.087 0.000 0.802 153 E CB 1.973 31.709 29.700 0.059 0.000 1.228 153 E HN 0.287 nan 8.360 nan 0.000 0.417 154 I N 1.676 122.337 120.570 0.151 0.000 2.638 154 I HA 0.002 4.172 4.170 -0.000 0.000 0.286 154 I C -0.195 175.986 176.117 0.107 0.000 1.088 154 I CA 0.656 62.013 61.300 0.096 0.000 1.397 154 I CB 0.360 38.367 38.000 0.011 0.000 1.414 154 I HN 0.665 nan 8.210 nan 0.000 0.566 155 Y N 4.956 125.217 120.300 -0.066 0.000 3.324 155 Y HA 0.255 4.805 4.550 -0.000 0.000 0.187 155 Y C -0.258 175.528 175.900 -0.190 0.000 0.920 155 Y CA -0.153 57.836 58.100 -0.186 0.000 1.710 155 Y CB 0.187 38.464 38.460 -0.305 0.000 1.461 155 Y HN 0.360 nan 8.280 nan 0.000 0.360 156 Y N 0.419 120.870 120.300 0.251 0.000 2.408 156 Y HA 0.537 5.087 4.550 -0.000 0.000 0.324 156 Y C 0.983 176.914 175.900 0.053 0.000 1.302 156 Y CA -0.521 57.666 58.100 0.145 0.000 1.384 156 Y CB 0.613 39.238 38.460 0.274 0.000 1.367 156 Y HN 0.163 nan 8.280 nan 0.000 0.525 157 G N -0.925 108.021 108.800 0.242 0.000 2.642 157 G HA2 0.305 4.265 3.960 -0.000 0.000 0.291 157 G HA3 0.305 4.265 3.960 -0.000 0.000 0.291 157 G C 0.364 175.333 174.900 0.114 0.000 1.345 157 G CA -0.321 44.842 45.100 0.104 0.000 1.043 157 G HN 0.626 nan 8.290 nan 0.000 0.528 158 T N -1.311 113.287 114.554 0.073 0.000 3.284 158 T HA -0.008 4.342 4.350 -0.000 0.000 0.252 158 T C 0.499 175.240 174.700 0.068 0.000 1.144 158 T CA -0.198 61.949 62.100 0.078 0.000 1.021 158 T CB -0.702 68.209 68.868 0.072 0.000 0.984 158 T HN 0.374 nan 8.240 nan 0.000 0.545 159 N N 3.904 122.643 118.700 0.065 0.000 2.524 159 N HA -0.078 4.662 4.740 -0.000 0.000 0.329 159 N C -2.397 173.129 175.510 0.026 0.000 1.153 159 N CA 0.418 53.494 53.050 0.043 0.000 0.804 159 N CB -0.035 38.462 38.487 0.016 0.000 1.031 159 N HN 0.474 nan 8.380 nan 0.000 0.574 160 P HA 0.269 nan 4.420 nan 0.000 0.276 160 P C -0.426 176.871 177.300 -0.005 0.000 1.244 160 P CA -0.648 62.452 63.100 0.001 0.000 0.801 160 P CB 1.183 32.886 31.700 0.005 0.000 1.006 161 L N 1.143 122.343 121.223 -0.039 0.000 2.408 161 L HA 0.823 5.163 4.340 -0.000 0.000 0.268 161 L C -1.491 175.339 176.870 -0.067 0.000 0.986 161 L CA -0.872 53.955 54.840 -0.022 0.000 0.820 161 L CB 1.616 43.665 42.059 -0.016 0.000 1.303 161 L HN 0.579 nan 8.230 nan 0.000 0.411 162 A N 3.838 126.671 122.820 0.021 0.000 2.498 162 A HA 0.883 5.203 4.320 -0.000 0.000 0.298 162 A C -1.859 175.851 177.584 0.210 0.000 1.075 162 A CA -0.443 51.614 52.037 0.033 0.000 0.714 162 A CB 1.322 20.344 19.000 0.036 0.000 1.299 162 A HN 0.828 nan 8.150 nan 0.000 0.407 163 F N 0.456 120.438 119.950 0.053 0.000 2.608 163 F HA 0.739 5.266 4.527 -0.000 0.000 0.309 163 F C -0.477 175.397 175.800 0.124 0.000 1.103 163 F CA 0.176 58.246 58.000 0.116 0.000 0.954 163 F CB 1.930 41.054 39.000 0.207 0.000 1.267 163 F HN 1.159 nan 8.300 nan 0.000 0.444 164 A N 3.471 125.878 122.820 -0.689 0.000 2.547 164 A HA 0.951 5.271 4.320 -0.000 0.000 0.297 164 A C -1.958 175.224 177.584 -0.669 0.000 1.056 164 A CA -0.139 51.613 52.037 -0.475 0.000 0.688 164 A CB 1.299 20.185 19.000 -0.190 0.000 1.282 164 A HN 1.767 nan 8.150 nan 0.000 0.400 165 A N 2.367 124.978 122.820 -0.349 0.000 2.515 165 A HA 0.966 5.286 4.320 -0.000 0.000 0.298 165 A C -3.231 174.374 177.584 0.034 0.000 1.059 165 A CA -1.687 50.287 52.037 -0.104 0.000 0.698 165 A CB 1.811 20.868 19.000 0.095 0.000 1.289 165 A HN 0.545 nan 8.150 nan 0.000 0.404 166 P HA 0.405 nan 4.420 nan 0.000 0.285 166 P C 0.210 177.573 177.300 0.105 0.000 1.259 166 P CA 0.289 63.442 63.100 0.089 0.000 0.794 166 P CB 1.717 33.453 31.700 0.060 0.000 0.940 167 G N 2.536 111.340 108.800 0.007 0.000 2.828 167 G HA2 0.319 4.279 3.960 -0.000 0.000 0.244 167 G HA3 0.319 4.279 3.960 -0.000 0.000 0.244 167 G C -0.620 174.268 174.900 -0.021 0.000 1.365 167 G CA -0.654 44.425 45.100 -0.036 0.000 1.041 167 G HN 0.448 nan 8.290 nan 0.000 0.560 168 E N -0.508 119.667 120.200 -0.041 0.000 2.373 168 E HA 0.413 4.763 4.350 -0.000 0.000 0.263 168 E C 1.061 177.642 176.600 -0.031 0.000 1.073 168 E CA 0.458 56.838 56.400 -0.033 0.000 0.894 168 E CB 0.979 30.655 29.700 -0.041 0.000 1.008 168 E HN 0.902 nan 8.360 nan 0.000 0.420 169 G N 2.999 111.783 108.800 -0.026 0.000 2.622 169 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.307 169 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.307 169 G C 0.301 175.184 174.900 -0.029 0.000 1.226 169 G CA 0.470 45.554 45.100 -0.026 0.000 0.997 169 G HN 0.681 nan 8.290 nan 0.000 0.551 170 D N 2.137 122.522 120.400 -0.026 0.000 2.339 170 D HA 0.169 4.809 4.640 -0.000 0.000 0.217 170 D C 0.966 177.251 176.300 -0.025 0.000 1.050 170 D CA 0.361 54.346 54.000 -0.026 0.000 0.856 170 D CB 0.108 40.897 40.800 -0.018 0.000 0.922 170 D HN 0.582 nan 8.370 nan 0.000 0.518 171 E N 0.710 120.892 120.200 -0.030 0.000 2.366 171 E HA 0.250 4.600 4.350 -0.000 0.000 0.266 171 E C -0.042 176.533 176.600 -0.042 0.000 1.015 171 E CA 0.344 56.720 56.400 -0.039 0.000 0.906 171 E CB 1.117 30.777 29.700 -0.067 0.000 0.979 171 E HN 0.106 nan 8.360 nan 0.000 0.443 172 I N 3.768 124.321 120.570 -0.028 0.000 2.582 172 I HA 0.178 4.348 4.170 -0.000 0.000 0.292 172 I C -1.019 175.101 176.117 0.004 0.000 1.066 172 I CA -0.931 60.356 61.300 -0.022 0.000 1.053 172 I CB 1.719 39.706 38.000 -0.021 0.000 1.241 172 I HN 0.275 nan 8.210 nan 0.000 0.421 173 L N 5.630 126.855 121.223 0.003 0.000 2.272 173 L HA 0.572 4.912 4.340 -0.000 0.000 0.289 173 L C -0.669 176.285 176.870 0.139 0.000 1.032 173 L CA 0.270 55.155 54.840 0.075 0.000 0.810 173 L CB 1.138 43.228 42.059 0.051 0.000 1.205 173 L HN 0.600 nan 8.230 nan 0.000 0.422 174 T N 5.809 120.492 114.554 0.215 0.000 2.841 174 T HA 0.445 4.795 4.350 -0.000 0.000 0.285 174 T C -1.033 173.876 174.700 0.348 0.000 0.991 174 T CA -0.317 61.916 62.100 0.222 0.000 0.966 174 T CB 1.381 70.337 68.868 0.146 0.000 0.962 174 T HN 0.352 nan 8.240 nan 0.000 0.438 175 F N 3.116 123.189 119.950 0.204 0.000 2.529 175 F HA 0.734 5.261 4.527 -0.000 0.000 0.320 175 F C -0.945 174.945 175.800 0.149 0.000 1.118 175 F CA -1.140 56.967 58.000 0.177 0.000 0.915 175 F CB 1.562 40.687 39.000 0.209 0.000 1.161 175 F HN 0.476 nan 8.300 nan 0.000 0.445 179 T N -0.986 113.588 114.554 0.032 0.000 3.144 179 T HA 0.343 4.693 4.350 -0.000 0.000 0.249 179 T C 0.729 175.473 174.700 0.073 0.000 1.089 179 T CA 1.011 63.142 62.100 0.051 0.000 0.989 179 T CB -0.960 67.939 68.868 0.052 0.000 0.992 179 T HN 1.434 nan 8.240 nan 0.000 0.540 180 T N -1.342 113.249 114.554 0.061 0.000 2.945 180 T HA 0.576 4.926 4.350 -0.000 0.000 0.286 180 T C 1.404 176.122 174.700 0.031 0.000 1.025 180 T CA -0.770 61.370 62.100 0.066 0.000 1.039 180 T CB 1.757 70.665 68.868 0.067 0.000 1.068 180 T HN -0.151 nan 8.240 nan 0.000 0.497 181 V N 0.163 120.099 119.914 0.037 0.000 2.287 181 V HA -0.071 4.049 4.120 -0.000 0.000 0.248 181 V C 1.140 177.155 176.094 -0.131 0.000 1.053 181 V CA 1.821 64.127 62.300 0.010 0.000 1.027 181 V CB -0.820 31.053 31.823 0.084 0.000 0.646 181 V HN 0.939 nan 8.190 nan 0.000 0.447 182 Q N -1.825 117.829 119.800 -0.243 0.000 2.528 182 Q HA 0.706 5.046 4.340 -0.000 0.000 0.289 182 Q C -0.825 175.029 176.000 -0.243 0.000 1.091 182 Q CA -0.138 55.380 55.803 -0.474 0.000 0.797 182 Q CB 1.946 29.961 28.738 -1.205 0.000 1.466 182 Q HN 0.357 nan 8.270 nan 0.000 0.436 183 A N 1.875 124.558 122.820 -0.229 0.000 2.309 183 A HA 0.236 4.556 4.320 -0.000 0.000 0.298 183 A C 0.365 177.938 177.584 -0.017 0.000 1.165 183 A CA -0.480 51.524 52.037 -0.054 0.000 0.821 183 A CB -0.015 18.976 19.000 -0.015 0.000 1.102 183 A HN 0.985 nan 8.150 nan 0.000 0.500 184 W N 3.051 124.291 121.300 -0.100 0.000 2.308 184 W HA -0.219 4.441 4.660 -0.000 0.000 0.301 184 W C 1.510 177.984 176.519 -0.075 0.000 1.220 184 W CA 2.385 59.682 57.345 -0.080 0.000 1.240 184 W CB -0.402 29.009 29.460 -0.082 0.000 1.142 184 W HN 0.843 nan 8.180 nan 0.000 0.521 185 G N 1.240 110.077 108.800 0.062 0.000 2.469 185 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.220 185 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.220 185 G C 1.602 176.424 174.900 -0.129 0.000 1.136 185 G CA 1.194 46.277 45.100 -0.028 0.000 0.759 185 G HN 0.124 nan 8.290 nan 0.000 0.562 186 K N 0.231 120.541 120.400 -0.149 0.000 2.097 186 K HA -0.009 4.311 4.320 -0.000 0.000 0.206 186 K C 2.615 179.177 176.600 -0.063 0.000 1.049 186 K CA 0.756 56.967 56.287 -0.127 0.000 0.933 186 K CB -0.822 31.469 32.500 -0.348 0.000 0.717 186 K HN 0.322 nan 8.250 nan 0.000 0.442 187 V N 1.760 121.542 119.914 -0.219 0.000 2.515 187 V HA -0.180 3.940 4.120 -0.000 0.000 0.250 187 V C 2.368 178.206 176.094 -0.428 0.000 1.058 187 V CA 1.248 63.363 62.300 -0.307 0.000 1.064 187 V CB -0.406 31.040 31.823 -0.628 0.000 0.675 187 V HN 0.189 nan 8.190 nan 0.000 0.461 188 L N -0.402 120.539 121.223 -0.471 0.000 2.109 188 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 188 L C 2.334 179.082 176.870 -0.204 0.000 1.086 188 L CA 1.364 55.997 54.840 -0.345 0.000 0.760 188 L CB -0.703 41.220 42.059 -0.227 0.000 0.910 188 L HN 0.312 nan 8.230 nan 0.000 0.437 189 D N 0.565 120.888 120.400 -0.128 0.000 2.117 189 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 189 D C 2.192 178.457 176.300 -0.058 0.000 0.987 189 D CA 1.543 55.507 54.000 -0.059 0.000 0.829 189 D CB -0.039 40.756 40.800 -0.009 0.000 0.961 189 D HN 0.285 nan 8.370 nan 0.000 0.460 190 A N 0.108 122.887 122.820 -0.068 0.000 2.119 190 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 190 A C 2.133 179.623 177.584 -0.156 0.000 1.153 190 A CA 0.985 52.980 52.037 -0.069 0.000 0.692 190 A CB -0.275 18.691 19.000 -0.057 0.000 0.799 190 A HN 0.027 nan 8.150 nan 0.000 0.458 191 R N -0.080 120.242 120.500 -0.295 0.000 2.073 191 R HA -0.031 4.309 4.340 -0.000 0.000 0.229 191 R C 2.393 178.619 176.300 -0.123 0.000 1.120 191 R CA 1.562 57.329 56.100 -0.555 0.000 0.967 191 R CB -0.308 29.603 30.300 -0.648 0.000 0.862 191 R HN 0.498 nan 8.270 nan 0.000 0.436 192 S N 0.635 116.299 115.700 -0.060 0.000 2.462 192 S HA -0.137 4.333 4.470 -0.000 0.000 0.219 192 S C 0.290 174.932 174.600 0.070 0.000 1.048 192 S CA 1.279 59.494 58.200 0.025 0.000 1.119 192 S CB -0.391 62.810 63.200 0.001 0.000 1.100 192 S HN 0.356 nan 8.310 nan 0.000 0.411 193 R N 2.582 123.107 120.500 0.041 0.000 2.421 193 R HA 0.215 4.555 4.340 -0.000 0.000 0.305 193 R C 0.129 176.478 176.300 0.081 0.000 1.039 193 R CA -0.275 55.855 56.100 0.049 0.000 1.003 193 R CB -0.275 30.041 30.300 0.027 0.000 0.959 193 R HN 0.287 nan 8.270 nan 0.000 0.427 197 I N -3.154 117.256 120.570 -0.267 0.000 2.969 197 I HA 0.809 4.979 4.170 -0.000 0.000 0.307 197 I C -3.324 172.450 176.117 -0.572 0.000 1.149 197 I CA -2.679 58.294 61.300 -0.544 0.000 1.008 197 I CB 1.214 38.862 38.000 -0.586 0.000 1.232 197 I HN 0.371 nan 8.210 nan 0.000 0.435 198 P HA 0.057 nan 4.420 nan 0.000 0.266 198 P C -0.107 176.957 177.300 -0.394 0.000 1.195 198 P CA 0.091 62.826 63.100 -0.608 0.000 0.768 198 P CB 0.383 31.628 31.700 -0.759 0.000 0.838 199 D N 1.067 121.362 120.400 -0.174 0.000 2.371 199 D HA -0.087 4.553 4.640 -0.000 0.000 0.234 199 D C 0.541 176.858 176.300 0.027 0.000 1.049 199 D CA 0.791 54.756 54.000 -0.058 0.000 0.907 199 D CB -0.434 40.349 40.800 -0.030 0.000 0.891 199 D HN 0.389 nan 8.370 nan 0.000 0.531 200 T N -4.591 110.003 114.554 0.067 0.000 3.015 200 T HA 0.008 4.358 4.350 -0.000 0.000 0.250 200 T C 1.507 176.409 174.700 0.337 0.000 1.057 200 T CA -0.417 61.800 62.100 0.195 0.000 1.066 200 T CB -0.377 68.624 68.868 0.221 0.000 0.959 200 T HN 0.021 nan 8.240 nan 0.000 0.488 201 W N 3.344 124.668 121.300 0.039 0.000 2.332 201 W HA 0.520 5.180 4.660 -0.000 0.000 0.321 201 W C 1.355 177.906 176.519 0.054 0.000 1.219 201 W CA 0.141 57.509 57.345 0.039 0.000 1.277 201 W CB -1.014 28.451 29.460 0.007 0.000 1.161 201 W HN 0.474 nan 8.180 nan 0.000 0.476 202 A N -1.153 121.850 122.820 0.304 0.000 2.527 202 A HA 0.660 4.980 4.320 -0.000 0.000 0.293 202 A C -1.338 176.338 177.584 0.154 0.000 1.117 202 A CA -0.583 51.579 52.037 0.208 0.000 0.723 202 A CB 1.562 20.675 19.000 0.188 0.000 1.313 202 A HN -0.163 nan 8.150 nan 0.000 0.411 203 V N 0.760 120.767 119.914 0.155 0.000 2.994 203 V HA 0.519 4.639 4.120 -0.000 0.000 0.318 203 V C -0.492 175.695 176.094 0.155 0.000 1.085 203 V CA -0.159 62.219 62.300 0.131 0.000 0.998 203 V CB 2.019 33.913 31.823 0.119 0.000 1.063 203 V HN 1.179 nan 8.190 nan 0.000 0.447 204 D N 2.287 122.758 120.400 0.120 0.000 2.511 204 D HA 0.212 4.852 4.640 -0.000 0.000 0.276 204 D C 0.973 177.340 176.300 0.111 0.000 1.220 204 D CA -0.463 53.614 54.000 0.129 0.000 1.077 204 D CB 0.346 41.190 40.800 0.074 0.000 1.126 204 D HN 0.465 nan 8.370 nan 0.000 0.583 205 K N -0.065 120.355 120.400 0.034 0.000 2.211 205 K HA -0.191 4.129 4.320 -0.000 0.000 0.204 205 K C 0.774 177.279 176.600 -0.159 0.000 1.047 205 K CA 1.301 57.468 56.287 -0.201 0.000 0.935 205 K CB -0.716 31.685 32.500 -0.166 0.000 0.728 205 K HN 0.440 nan 8.250 nan 0.000 0.452 206 N N 0.125 118.789 118.700 -0.060 0.000 2.353 206 N HA 0.044 4.784 4.740 -0.000 0.000 0.185 206 N C 0.508 175.999 175.510 -0.032 0.000 1.098 206 N CA 0.306 53.327 53.050 -0.049 0.000 0.872 206 N CB 0.679 39.148 38.487 -0.030 0.000 0.970 206 N HN 0.496 nan 8.380 nan 0.000 0.467 207 G N 0.303 109.100 108.800 -0.005 0.000 2.159 207 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.227 207 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.227 207 G C -0.135 174.768 174.900 0.005 0.000 0.986 207 G CA -0.281 44.822 45.100 0.005 0.000 0.651 207 G HN 0.112 nan 8.290 nan 0.000 0.523 208 V N 3.097 123.019 119.914 0.013 0.000 2.407 208 V HA 0.471 4.591 4.120 -0.000 0.000 0.278 208 V C -1.182 174.933 176.094 0.036 0.000 1.037 208 V CA -1.585 60.723 62.300 0.014 0.000 0.900 208 V CB 1.534 33.361 31.823 0.008 0.000 0.983 208 V HN 0.182 nan 8.190 nan 0.000 0.459 209 P HA 0.138 nan 4.420 nan 0.000 0.269 209 P C -0.249 177.074 177.300 0.038 0.000 1.217 209 P CA 0.329 63.460 63.100 0.052 0.000 0.783 209 P CB 0.776 32.508 31.700 0.053 0.000 0.898 210 T N -1.341 113.235 114.554 0.036 0.000 2.821 210 T HA 0.368 4.718 4.350 -0.000 0.000 0.306 210 T C 0.337 175.026 174.700 -0.017 0.000 1.313 210 T CA -0.280 61.829 62.100 0.016 0.000 1.012 210 T CB 0.885 69.773 68.868 0.033 0.000 1.298 210 T HN 0.220 nan 8.240 nan 0.000 0.502 211 T N 1.325 115.858 114.554 -0.034 0.000 3.023 211 T HA 0.255 4.605 4.350 -0.000 0.000 0.253 211 T C -0.264 174.402 174.700 -0.058 0.000 1.038 211 T CA -0.042 62.010 62.100 -0.079 0.000 0.962 211 T CB -0.023 68.799 68.868 -0.077 0.000 1.018 211 T HN 0.535 nan 8.240 nan 0.000 0.521 212 D N 2.735 123.130 120.400 -0.009 0.000 2.411 212 D HA 0.200 4.840 4.640 -0.000 0.000 0.225 212 D C -1.382 174.930 176.300 0.020 0.000 1.156 212 D CA -2.455 51.569 54.000 0.039 0.000 0.874 212 D CB 1.650 42.495 40.800 0.075 0.000 1.034 212 D HN 0.059 nan 8.370 nan 0.000 0.502 213 P HA -0.127 nan 4.420 nan 0.000 0.225 213 P C 1.162 178.296 177.300 -0.277 0.000 1.148 213 P CA 0.690 63.676 63.100 -0.190 0.000 0.779 213 P CB 0.057 31.590 31.700 -0.279 0.000 0.780 214 F N 0.343 120.276 119.950 -0.029 0.000 2.615 214 F HA 0.170 4.697 4.527 -0.000 0.000 0.297 214 F C 2.514 178.326 175.800 0.019 0.000 1.124 214 F CA 0.752 58.747 58.000 -0.009 0.000 1.451 214 F CB -0.530 38.466 39.000 -0.006 0.000 1.103 214 F HN -0.059 nan 8.300 nan 0.000 0.569 215 A N -0.369 122.541 122.820 0.150 0.000 2.238 215 A HA 0.207 4.527 4.320 -0.000 0.000 0.210 215 A C 0.817 178.472 177.584 0.118 0.000 1.179 215 A CA 0.027 52.139 52.037 0.125 0.000 0.827 215 A CB -0.603 18.455 19.000 0.096 0.000 0.856 215 A HN -0.029 nan 8.150 nan 0.000 0.488 216 V N 0.617 120.581 119.914 0.082 0.000 2.599 216 V HA -0.009 4.111 4.120 -0.000 0.000 0.300 216 V C 1.227 177.453 176.094 0.220 0.000 1.034 216 V CA 1.351 63.714 62.300 0.105 0.000 1.115 216 V CB 0.552 32.361 31.823 -0.023 0.000 0.934 216 V HN 0.741 nan 8.190 nan 0.000 0.485 217 H N 2.826 122.005 119.070 0.181 0.000 3.017 217 H HA 0.665 5.220 4.556 -0.000 0.000 0.255 217 H C 0.262 175.748 175.328 0.262 0.000 0.990 217 H CA 0.805 56.978 56.048 0.208 0.000 1.205 217 H CB 0.751 30.586 29.762 0.121 0.000 1.460 217 H HN 0.819 nan 8.280 nan 0.000 0.478 218 A N 0.233 123.177 122.820 0.206 0.000 2.597 218 A HA 0.466 4.786 4.320 -0.000 0.000 0.292 218 A C -1.540 176.189 177.584 0.242 0.000 1.057 218 A CA -0.805 51.333 52.037 0.168 0.000 0.674 218 A CB 0.472 19.546 19.000 0.123 0.000 1.278 218 A HN 0.170 nan 8.150 nan 0.000 0.416 219 L N 0.433 121.794 121.223 0.231 0.000 2.454 219 L HA 0.558 4.898 4.340 -0.000 0.000 0.256 219 L C -0.324 176.647 176.870 0.169 0.000 1.136 219 L CA -0.607 54.359 54.840 0.210 0.000 0.804 219 L CB 0.695 42.873 42.059 0.198 0.000 1.181 219 L HN 0.623 nan 8.230 nan 0.000 0.469 220 L N 1.793 123.114 121.223 0.164 0.000 2.331 220 L HA 0.481 4.821 4.340 -0.000 0.000 0.275 220 L C -2.206 174.757 176.870 0.154 0.000 1.022 220 L CA -1.824 53.111 54.840 0.159 0.000 0.812 220 L CB 2.014 44.175 42.059 0.169 0.000 1.257 220 L HN 0.327 nan 8.230 nan 0.000 0.435 221 P HA 0.126 nan 4.420 nan 0.000 0.275 221 P C -0.884 176.502 177.300 0.142 0.000 1.227 221 P CA -0.402 62.800 63.100 0.171 0.000 0.781 221 P CB 1.170 33.002 31.700 0.220 0.000 0.906 222 A N 3.562 126.450 122.820 0.113 0.000 2.511 222 A HA 0.385 4.705 4.320 -0.000 0.000 0.242 222 A C 1.209 178.838 177.584 0.074 0.000 1.069 222 A CA 0.392 52.483 52.037 0.091 0.000 0.763 222 A CB -1.165 17.881 19.000 0.076 0.000 1.001 222 A HN 0.811 nan 8.150 nan 0.000 0.498 223 A N 1.982 124.840 122.820 0.062 0.000 2.704 223 A HA 0.138 4.458 4.320 -0.000 0.000 0.299 223 A C 2.229 179.794 177.584 -0.033 0.000 1.507 223 A CA 1.550 53.601 52.037 0.023 0.000 0.776 223 A CB -1.894 17.114 19.000 0.013 0.000 1.027 223 A HN 3.176 nan 8.150 nan 0.000 0.475 224 G N -0.889 107.912 108.800 0.002 0.000 2.699 224 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.347 224 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.347 224 G C -0.461 174.309 174.900 -0.216 0.000 1.225 224 G CA 1.237 46.276 45.100 -0.102 0.000 0.973 224 G HN 0.921 nan 8.290 nan 0.000 0.551 225 P HA -0.044 nan 4.420 nan 0.000 0.217 225 P C 1.746 179.035 177.300 -0.018 0.000 1.148 225 P CA 2.184 65.128 63.100 -0.259 0.000 0.828 225 P CB -0.142 31.312 31.700 -0.411 0.000 0.783 226 K N -0.727 119.637 120.400 -0.060 0.000 2.001 226 K HA -0.037 4.283 4.320 -0.000 0.000 0.208 226 K C 2.466 179.085 176.600 0.033 0.000 1.048 226 K CA 1.652 57.929 56.287 -0.016 0.000 0.932 226 K CB -1.243 31.243 32.500 -0.023 0.000 0.715 226 K HN 0.154 nan 8.250 nan 0.000 0.437 227 G N 0.933 109.774 108.800 0.068 0.000 2.442 227 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.219 227 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.219 227 G C 1.442 176.436 174.900 0.156 0.000 1.141 227 G CA 0.858 46.017 45.100 0.098 0.000 0.763 227 G HN 0.293 nan 8.290 nan 0.000 0.554 228 Y N 2.140 122.472 120.300 0.054 0.000 2.128 228 Y HA -0.056 4.494 4.550 -0.000 0.000 0.284 228 Y C 2.682 178.607 175.900 0.041 0.000 1.154 228 Y CA 1.461 59.623 58.100 0.103 0.000 1.149 228 Y CB -0.821 37.734 38.460 0.158 0.000 0.976 228 Y HN 0.091 nan 8.280 nan 0.000 0.505 229 G N 1.111 109.845 108.800 -0.110 0.000 2.418 229 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.217 229 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.217 229 G C 1.037 175.838 174.900 -0.165 0.000 1.158 229 G CA 0.666 45.621 45.100 -0.241 0.000 0.771 229 G HN 0.346 nan 8.290 nan 0.000 0.545 235 D N 1.303 121.643 120.400 -0.100 0.000 2.178 235 D HA -0.091 4.549 4.640 -0.000 0.000 0.202 235 D C 2.044 178.363 176.300 0.032 0.000 0.974 235 D CA 1.436 55.440 54.000 0.006 0.000 0.841 235 D CB 0.418 41.269 40.800 0.085 0.000 0.953 235 D HN 0.116 nan 8.370 nan 0.000 0.478 236 V N 0.288 120.188 119.914 -0.023 0.000 2.358 236 V HA -0.172 3.948 4.120 -0.000 0.000 0.246 236 V C 2.388 178.459 176.094 -0.038 0.000 1.047 236 V CA 1.182 63.459 62.300 -0.039 0.000 1.035 236 V CB -0.336 31.453 31.823 -0.057 0.000 0.658 236 V HN 0.331 nan 8.190 nan 0.000 0.452 237 L N 0.459 121.660 121.223 -0.037 0.000 2.217 237 L HA -0.045 4.295 4.340 -0.000 0.000 0.211 237 L C 2.127 178.978 176.870 -0.033 0.000 1.107 237 L CA 1.581 56.402 54.840 -0.033 0.000 0.783 237 L CB -0.348 41.694 42.059 -0.028 0.000 0.919 237 L HN 0.525 nan 8.230 nan 0.000 0.442 238 S N -2.272 113.413 115.700 -0.025 0.000 2.559 238 S HA 0.272 4.742 4.470 -0.000 0.000 0.226 238 S C 1.096 175.690 174.600 -0.010 0.000 1.000 238 S CA 0.076 58.256 58.200 -0.033 0.000 0.948 238 S CB 0.907 64.083 63.200 -0.041 0.000 0.870 238 S HN 0.306 nan 8.310 nan 0.000 0.497 239 G N 1.556 110.368 108.800 0.019 0.000 2.472 239 G HA2 0.226 4.186 3.960 -0.000 0.000 0.199 239 G HA3 0.226 4.186 3.960 -0.000 0.000 0.199 239 G C 0.986 175.916 174.900 0.050 0.000 1.547 239 G CA 0.482 45.622 45.100 0.067 0.000 0.701 239 G HN 0.235 nan 8.290 nan 0.000 0.623 240 V N 1.644 121.561 119.914 0.004 0.000 2.324 240 V HA -0.165 3.954 4.120 -0.000 0.000 0.250 240 V C 2.761 178.817 176.094 -0.064 0.000 1.060 240 V CA 1.903 64.142 62.300 -0.102 0.000 1.042 240 V CB -0.620 31.047 31.823 -0.259 0.000 0.650 240 V HN 0.299 nan 8.190 nan 0.000 0.450 241 L N -0.393 120.800 121.223 -0.050 0.000 2.191 241 L HA -0.085 4.255 4.340 -0.000 0.000 0.212 241 L C 1.857 178.710 176.870 -0.028 0.000 1.103 241 L CA 1.872 56.688 54.840 -0.040 0.000 0.769 241 L CB -0.364 41.671 42.059 -0.039 0.000 0.908 241 L HN 0.273 nan 8.230 nan 0.000 0.438 242 L N -0.630 120.580 121.223 -0.021 0.000 2.628 242 L HA 0.321 4.661 4.340 -0.000 0.000 0.229 242 L C 1.431 178.307 176.870 0.011 0.000 1.137 242 L CA 0.384 55.213 54.840 -0.019 0.000 0.909 242 L CB -0.767 41.269 42.059 -0.038 0.000 1.137 242 L HN 0.457 nan 8.230 nan 0.000 0.470 243 G N 0.983 109.796 108.800 0.022 0.000 2.179 243 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.257 243 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.257 243 G C 0.148 175.094 174.900 0.077 0.000 1.010 243 G CA 0.305 45.433 45.100 0.047 0.000 0.736 243 G HN 0.289 nan 8.290 nan 0.000 0.513 244 L N -0.384 120.892 121.223 0.088 0.000 2.416 244 L HA 0.556 4.896 4.340 -0.000 0.000 0.263 244 L C -1.624 175.342 176.870 0.160 0.000 1.065 244 L CA -2.617 52.279 54.840 0.093 0.000 0.798 244 L CB 0.683 42.777 42.059 0.058 0.000 1.267 244 L HN -0.161 nan 8.230 nan 0.000 0.467 245 P HA 0.065 nan 4.420 nan 0.000 0.268 245 P C -1.213 176.154 177.300 0.111 0.000 1.208 245 P CA 0.248 63.373 63.100 0.042 0.000 0.777 245 P CB 0.300 31.976 31.700 -0.040 0.000 0.875 246 F N -1.153 118.791 119.950 -0.010 0.000 2.664 246 F HA 0.777 5.304 4.527 -0.000 0.000 0.317 246 F C 0.878 176.640 175.800 -0.063 0.000 1.108 246 F CA -0.270 57.738 58.000 0.013 0.000 0.957 246 F CB 0.459 39.500 39.000 0.069 0.000 1.365 246 F HN 0.667 nan 8.300 nan 0.000 0.475 247 G N 1.891 110.724 108.800 0.055 0.000 2.634 247 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.309 247 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.309 247 G C 0.841 175.314 174.900 -0.710 0.000 1.265 247 G CA 1.055 45.867 45.100 -0.480 0.000 0.998 247 G HN 1.376 nan 8.290 nan 0.000 0.551 248 R N 0.996 120.841 120.500 -1.091 0.000 2.339 248 R HA 0.116 4.456 4.340 -0.000 0.000 0.199 248 R C 2.159 178.214 176.300 -0.408 0.000 1.018 248 R CA 1.695 57.416 56.100 -0.633 0.000 1.036 248 R CB -0.252 29.729 30.300 -0.531 0.000 0.899 248 R HN 0.675 nan 8.270 nan 0.000 0.473 249 Q N 0.972 120.499 119.800 -0.454 0.000 2.378 249 Q HA 0.092 4.431 4.340 -0.000 0.000 0.205 249 Q C 0.202 176.070 176.000 -0.220 0.000 0.954 249 Q CA 0.214 55.819 55.803 -0.331 0.000 0.901 249 Q CB 0.414 28.899 28.738 -0.421 0.000 0.981 249 Q HN 0.111 nan 8.270 nan 0.000 0.483 250 V N 2.694 122.485 119.914 -0.204 0.000 2.694 250 V HA -0.064 4.056 4.120 -0.000 0.000 0.306 250 V C 0.734 176.763 176.094 -0.109 0.000 1.054 250 V CA -0.009 62.222 62.300 -0.114 0.000 1.161 250 V CB 0.900 32.680 31.823 -0.073 0.000 0.916 250 V HN 0.325 nan 8.190 nan 0.000 0.490 251 S N 3.946 119.601 115.700 -0.075 0.000 2.584 251 S HA 0.361 4.831 4.470 -0.000 0.000 0.270 251 S C 0.134 174.677 174.600 -0.096 0.000 1.346 251 S CA 0.094 58.252 58.200 -0.071 0.000 1.018 251 S CB 1.281 64.459 63.200 -0.037 0.000 0.899 251 S HN 1.145 nan 8.310 nan 0.000 0.542 255 D N 1.549 122.023 120.400 0.124 0.000 2.092 255 D HA -0.104 4.536 4.640 -0.000 0.000 0.193 255 D C 0.471 176.826 176.300 0.092 0.000 0.994 255 D CA 2.171 56.215 54.000 0.074 0.000 0.828 255 D CB 0.253 41.064 40.800 0.019 0.000 0.963 255 D HN 0.272 nan 8.370 nan 0.000 0.450 256 D N -0.697 119.765 120.400 0.103 0.000 2.312 256 D HA 0.009 4.649 4.640 -0.000 0.000 0.229 256 D C 0.721 177.086 176.300 0.109 0.000 1.337 256 D CA -0.311 53.757 54.000 0.114 0.000 0.964 256 D CB 0.469 41.320 40.800 0.085 0.000 1.456 256 D HN -0.233 nan 8.370 nan 0.000 0.547 257 L N 2.406 123.694 121.223 0.109 0.000 2.353 257 L HA -0.078 4.262 4.340 -0.000 0.000 0.220 257 L C 1.532 178.326 176.870 -0.126 0.000 1.133 257 L CA 1.211 56.041 54.840 -0.017 0.000 0.798 257 L CB -0.727 41.286 42.059 -0.076 0.000 0.922 257 L HN 0.575 nan 8.230 nan 0.000 0.445 258 H N -1.204 117.863 119.070 -0.005 0.000 2.551 258 H HA 0.321 4.877 4.556 -0.000 0.000 0.271 258 H C 0.610 175.933 175.328 -0.009 0.000 0.984 258 H CA 0.324 56.366 56.048 -0.010 0.000 1.164 258 H CB 0.809 30.570 29.762 -0.002 0.000 1.437 258 H HN 0.200 nan 8.280 nan 0.000 0.550 259 A N 0.911 123.783 122.820 0.087 0.000 2.342 259 A HA 0.552 4.872 4.320 -0.000 0.000 0.323 259 A C 0.711 178.307 177.584 0.021 0.000 1.125 259 A CA -0.299 51.767 52.037 0.048 0.000 0.785 259 A CB 0.878 19.907 19.000 0.047 0.000 1.221 259 A HN 0.250 nan 8.150 nan 0.000 0.463 260 G N 0.740 109.544 108.800 0.006 0.000 2.474 260 G HA2 0.264 4.223 3.960 -0.000 0.000 0.233 260 G HA3 0.264 4.223 3.960 -0.000 0.000 0.233 260 G C 0.661 175.565 174.900 0.007 0.000 1.278 260 G CA -0.435 44.664 45.100 -0.003 0.000 0.861 260 G HN 0.713 nan 8.290 nan 0.000 0.567 261 R N 0.997 121.505 120.500 0.013 0.000 2.153 261 R HA -0.036 4.304 4.340 -0.000 0.000 0.218 261 R C 0.839 177.143 176.300 0.007 0.000 1.072 261 R CA 0.493 56.605 56.100 0.020 0.000 0.990 261 R CB -0.443 29.885 30.300 0.046 0.000 0.889 261 R HN 0.732 nan 8.270 nan 0.000 0.452 262 N N 0.150 118.850 118.700 0.001 0.000 2.782 262 N HA -0.173 4.567 4.740 -0.000 0.000 0.251 262 N C -0.438 175.073 175.510 0.001 0.000 1.101 262 N CA 0.654 53.703 53.050 -0.002 0.000 0.764 262 N CB -1.590 36.896 38.487 -0.001 0.000 1.122 262 N HN 0.214 nan 8.380 nan 0.000 0.561 263 L N 0.200 121.425 121.223 0.003 0.000 2.473 263 L HA 0.388 4.728 4.340 -0.000 0.000 0.268 263 L C 1.506 178.366 176.870 -0.016 0.000 1.215 263 L CA 0.258 55.101 54.840 0.005 0.000 0.823 263 L CB 0.521 42.593 42.059 0.022 0.000 1.099 263 L HN 0.151 nan 8.230 nan 0.000 0.483 264 G N 0.858 109.648 108.800 -0.017 0.000 2.481 264 G HA2 0.586 4.546 3.960 -0.000 0.000 0.315 264 G HA3 0.586 4.546 3.960 -0.000 0.000 0.315 264 G C -1.601 173.254 174.900 -0.075 0.000 1.231 264 G CA -0.295 44.776 45.100 -0.049 0.000 0.968 264 G HN 0.533 nan 8.290 nan 0.000 0.482 265 Q N -0.181 119.535 119.800 -0.139 0.000 2.379 265 Q HA 0.631 4.971 4.340 -0.000 0.000 0.278 265 Q C -2.038 173.805 176.000 -0.262 0.000 1.068 265 Q CA -0.796 54.890 55.803 -0.196 0.000 0.816 265 Q CB 2.646 31.216 28.738 -0.281 0.000 1.387 265 Q HN 0.472 nan 8.270 nan 0.000 0.413 266 L N 3.461 124.558 121.223 -0.210 0.000 2.349 266 L HA 0.527 4.866 4.340 -0.000 0.000 0.278 266 L C -1.684 175.136 176.870 -0.083 0.000 0.996 266 L CA -0.272 54.465 54.840 -0.171 0.000 0.825 266 L CB 1.423 43.440 42.059 -0.070 0.000 1.243 266 L HN 0.703 nan 8.230 nan 0.000 0.412 267 H N 5.916 124.965 119.070 -0.035 0.000 2.472 267 H HA 0.586 5.142 4.556 -0.000 0.000 0.338 267 H C -0.698 174.625 175.328 -0.010 0.000 1.133 267 H CA -0.574 55.465 56.048 -0.016 0.000 1.216 267 H CB 2.035 31.785 29.762 -0.020 0.000 1.497 267 H HN 0.513 nan 8.280 nan 0.000 0.500 268 I N 2.858 123.508 120.570 0.133 0.000 2.466 268 I HA 0.248 4.418 4.170 -0.000 0.000 0.289 268 I C -0.525 175.603 176.117 0.019 0.000 1.026 268 I CA -0.849 60.486 61.300 0.058 0.000 1.078 268 I CB 2.078 40.108 38.000 0.049 0.000 1.249 268 I HN 0.111 nan 8.210 nan 0.000 0.429 269 V N 7.315 127.213 119.914 -0.028 0.000 2.540 269 V HA 0.531 4.651 4.120 -0.000 0.000 0.302 269 V C -0.240 175.757 176.094 -0.162 0.000 1.035 269 V CA -0.488 61.770 62.300 -0.071 0.000 0.873 269 V CB 2.440 34.228 31.823 -0.057 0.000 0.992 269 V HN 0.479 nan 8.190 nan 0.000 0.428 270 I N 3.825 124.281 120.570 -0.190 0.000 2.466 270 I HA 0.389 4.559 4.170 -0.000 0.000 0.289 270 I C -0.408 175.477 176.117 -0.388 0.000 1.026 270 I CA -0.549 60.590 61.300 -0.268 0.000 1.078 270 I CB 1.999 39.851 38.000 -0.246 0.000 1.249 270 I HN 0.543 nan 8.210 nan 0.000 0.429 271 N N 8.728 127.099 118.700 -0.549 0.000 2.437 271 N HA 0.261 5.001 4.740 -0.000 0.000 0.243 271 N C -1.956 173.502 175.510 -0.086 0.000 1.041 271 N CA -2.295 50.359 53.050 -0.660 0.000 0.940 271 N CB 1.398 39.245 38.487 -1.066 0.000 1.133 271 N HN 0.215 nan 8.380 nan 0.000 0.506 272 P HA -0.093 nan 4.420 nan 0.000 0.218 272 P C 0.356 177.754 177.300 0.163 0.000 1.146 272 P CA 1.258 64.296 63.100 -0.103 0.000 0.813 272 P CB 0.219 31.560 31.700 -0.597 0.000 0.778 273 N N -1.460 117.362 118.700 0.203 0.000 2.348 273 N HA -0.122 4.617 4.740 -0.000 0.000 0.185 273 N C 0.705 176.307 175.510 0.154 0.000 1.019 273 N CA 0.788 53.950 53.050 0.187 0.000 0.880 273 N CB -0.670 37.934 38.487 0.195 0.000 0.965 273 N HN 0.131 nan 8.380 nan 0.000 0.437 274 F N -1.326 118.614 119.950 -0.017 0.000 2.731 274 F HA 0.228 4.755 4.527 -0.000 0.000 0.304 274 F C 0.424 175.890 175.800 -0.557 0.000 1.133 274 F CA 0.121 57.989 58.000 -0.220 0.000 1.380 274 F CB -0.034 38.817 39.000 -0.249 0.000 1.079 274 F HN -0.004 nan 8.300 nan 0.000 0.550 275 F N -1.919 118.088 119.950 0.095 0.000 2.754 275 F HA 0.210 4.737 4.527 -0.000 0.000 0.316 275 F C 0.901 176.733 175.800 0.054 0.000 0.959 275 F CA 0.303 58.340 58.000 0.062 0.000 1.148 275 F CB 0.056 39.089 39.000 0.056 0.000 0.951 275 F HN -0.161 nan 8.300 nan 0.000 0.625 276 S N -1.749 114.077 115.700 0.210 0.000 2.654 276 S HA 0.258 4.728 4.470 -0.000 0.000 0.267 276 S C -0.596 174.088 174.600 0.140 0.000 1.151 276 S CA -0.726 57.566 58.200 0.154 0.000 0.873 276 S CB 0.582 63.901 63.200 0.199 0.000 1.181 276 S HN 0.001 nan 8.310 nan 0.000 0.489 277 S N 1.150 116.928 115.700 0.130 0.000 2.546 277 S HA 0.249 4.719 4.470 -0.000 0.000 0.290 277 S C 1.500 176.194 174.600 0.158 0.000 1.262 277 S CA 0.202 58.470 58.200 0.114 0.000 1.083 277 S CB -0.207 63.050 63.200 0.094 0.000 0.859 277 S HN 1.546 nan 8.310 nan 0.000 0.495 278 S N 3.619 119.395 115.700 0.126 0.000 2.428 278 S HA -0.096 4.374 4.470 -0.000 0.000 0.230 278 S C 1.559 176.260 174.600 0.169 0.000 1.014 278 S CA 0.957 59.248 58.200 0.152 0.000 0.957 278 S CB -0.422 62.839 63.200 0.102 0.000 0.784 278 S HN 0.881 nan 8.310 nan 0.000 0.499 279 E N 1.026 121.285 120.200 0.098 0.000 2.077 279 E HA -0.059 4.291 4.350 -0.000 0.000 0.193 279 E C 1.944 178.553 176.600 0.014 0.000 0.989 279 E CA 1.215 57.645 56.400 0.050 0.000 0.800 279 E CB -0.200 29.512 29.700 0.021 0.000 0.746 279 E HN 0.577 nan 8.360 nan 0.000 0.452 280 L N 0.066 121.302 121.223 0.022 0.000 2.217 280 L HA -0.091 4.249 4.340 -0.000 0.000 0.211 280 L C 2.249 179.070 176.870 -0.082 0.000 1.107 280 L CA 0.355 55.123 54.840 -0.120 0.000 0.783 280 L CB -0.282 41.793 42.059 0.026 0.000 0.919 280 L HN 0.219 nan 8.230 nan 0.000 0.442 281 F N 1.092 121.055 119.950 0.022 0.000 2.051 281 F HA -0.247 4.280 4.527 -0.000 0.000 0.296 281 F C 2.706 178.516 175.800 0.017 0.000 1.122 281 F CA 1.636 59.685 58.000 0.082 0.000 1.201 281 F CB -0.108 38.945 39.000 0.088 0.000 0.978 281 F HN -0.162 nan 8.300 nan 0.000 0.472 282 R N 0.000 120.629 120.500 0.214 0.000 2.091 282 R HA -0.245 4.095 4.340 -0.000 0.000 0.238 282 R C 2.377 178.626 176.300 -0.086 0.000 1.136 282 R CA 1.873 58.016 56.100 0.073 0.000 0.959 282 R CB -0.711 29.646 30.300 0.095 0.000 0.856 282 R HN 0.563 nan 8.270 nan 0.000 0.437 283 Q N 0.246 119.955 119.800 -0.152 0.000 2.084 283 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 283 Q C 1.393 177.256 176.000 -0.228 0.000 0.978 283 Q CA 1.910 57.579 55.803 -0.224 0.000 0.844 283 Q CB -0.142 28.404 28.738 -0.321 0.000 0.898 283 Q HN 0.599 nan 8.270 nan 0.000 0.426 284 H N -0.436 118.563 119.070 -0.119 0.000 2.462 284 H HA -0.041 4.515 4.556 -0.000 0.000 0.292 284 H C 1.898 177.098 175.328 -0.213 0.000 1.049 284 H CA 0.819 56.775 56.048 -0.155 0.000 1.334 284 H CB 0.273 29.941 29.762 -0.155 0.000 1.404 284 H HN 0.196 nan 8.280 nan 0.000 0.544 285 L N 0.006 121.110 121.223 -0.199 0.000 2.056 285 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 285 L C 2.255 179.019 176.870 -0.177 0.000 1.078 285 L CA 1.221 55.919 54.840 -0.236 0.000 0.749 285 L CB -0.215 41.668 42.059 -0.295 0.000 0.901 285 L HN 0.076 nan 8.230 nan 0.000 0.433 286 S N -1.187 114.425 115.700 -0.147 0.000 2.402 286 S HA -0.222 4.248 4.470 -0.000 0.000 0.229 286 S C 1.866 176.401 174.600 -0.108 0.000 1.021 286 S CA 1.160 59.278 58.200 -0.137 0.000 0.974 286 S CB -0.185 62.955 63.200 -0.100 0.000 0.800 286 S HN 0.514 nan 8.310 nan 0.000 0.484 287 Q N 0.633 120.392 119.800 -0.069 0.000 2.119 287 Q HA -0.055 4.284 4.340 -0.000 0.000 0.201 287 Q C 0.540 176.515 176.000 -0.042 0.000 0.972 287 Q CA 0.842 56.627 55.803 -0.030 0.000 0.847 287 Q CB -0.148 28.607 28.738 0.028 0.000 0.903 287 Q HN 0.406 nan 8.270 nan 0.000 0.433 291 E N 1.476 121.689 120.200 0.022 0.000 2.051 291 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 291 E C 1.864 178.486 176.600 0.038 0.000 0.991 291 E CA 1.738 58.151 56.400 0.022 0.000 0.799 291 E CB 0.005 29.707 29.700 0.003 0.000 0.748 291 E HN 0.299 nan 8.360 nan 0.000 0.449 292 L N 1.147 122.401 121.223 0.052 0.000 2.042 292 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 292 L C 2.401 179.328 176.870 0.095 0.000 1.076 292 L CA 1.164 56.045 54.840 0.068 0.000 0.749 292 L CB -0.492 41.630 42.059 0.106 0.000 0.893 292 L HN 0.244 nan 8.230 nan 0.000 0.432 293 N N -0.386 118.401 118.700 0.145 0.000 2.453 293 N HA -0.114 4.626 4.740 -0.000 0.000 0.183 293 N C 1.636 177.207 175.510 0.103 0.000 1.041 293 N CA 0.700 53.851 53.050 0.168 0.000 0.900 293 N CB 0.181 38.807 38.487 0.231 0.000 0.961 293 N HN 0.321 nan 8.380 nan 0.000 0.443 294 A N 0.453 123.316 122.820 0.070 0.000 2.132 294 A HA 0.190 4.510 4.320 -0.000 0.000 0.213 294 A C 0.916 178.517 177.584 0.027 0.000 1.154 294 A CA -0.218 51.846 52.037 0.045 0.000 0.753 294 A CB 0.005 19.026 19.000 0.034 0.000 0.826 294 A HN 0.187 nan 8.150 nan 0.000 0.469 295 I N 2.034 122.617 120.570 0.021 0.000 2.710 295 I HA -0.035 4.135 4.170 -0.000 0.000 0.286 295 I C 0.241 176.352 176.117 -0.010 0.000 1.181 295 I CA 0.045 61.345 61.300 -0.000 0.000 1.430 295 I CB 0.747 38.740 38.000 -0.013 0.000 1.367 295 I HN 0.080 nan 8.210 nan 0.000 0.577 296 T N 8.079 122.624 114.554 -0.014 0.000 2.831 296 T HA 0.101 4.451 4.350 -0.000 0.000 0.291 296 T C -1.971 172.708 174.700 -0.034 0.000 0.981 296 T CA -0.767 61.324 62.100 -0.015 0.000 1.174 296 T CB -0.316 68.544 68.868 -0.013 0.000 0.929 296 T HN 0.425 nan 8.240 nan 0.000 0.532 297 P HA 0.459 nan 4.420 nan 0.000 0.278 297 P C -0.548 176.741 177.300 -0.019 0.000 1.238 297 P CA -0.673 62.404 63.100 -0.038 0.000 0.794 297 P CB 0.746 32.461 31.700 0.026 0.000 0.955 298 A N 4.066 126.842 122.820 -0.072 0.000 2.272 298 A HA 0.513 4.833 4.320 -0.000 0.000 0.275 298 A C -2.175 175.501 177.584 0.152 0.000 1.096 298 A CA -1.558 50.479 52.037 -0.001 0.000 0.822 298 A CB -1.323 17.632 19.000 -0.076 0.000 1.088 298 A HN 0.403 nan 8.150 nan 0.000 0.495 299 P HA 0.278 nan 4.420 nan 0.000 0.264 299 P C 0.824 178.245 177.300 0.203 0.000 1.193 299 P CA 2.044 65.219 63.100 0.125 0.000 0.763 299 P CB 0.594 32.339 31.700 0.075 0.000 0.810 300 G N 1.157 110.022 108.800 0.109 0.000 2.179 300 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.220 300 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.220 300 G C -0.280 174.450 174.900 -0.283 0.000 0.990 300 G CA -0.623 44.445 45.100 -0.053 0.000 0.646 300 G HN 0.390 nan 8.290 nan 0.000 0.517 301 F N 0.233 120.155 119.950 -0.047 0.000 2.540 301 F HA 0.601 5.128 4.527 -0.000 0.000 0.317 301 F C 0.785 176.536 175.800 -0.082 0.000 1.104 301 F CA -1.163 56.791 58.000 -0.075 0.000 0.913 301 F CB 1.778 40.728 39.000 -0.082 0.000 1.170 301 F HN -0.163 nan 8.300 nan 0.000 0.450 302 N N 0.639 119.351 118.700 0.021 0.000 2.290 302 N HA -0.011 4.729 4.740 -0.000 0.000 0.179 302 N C 0.005 175.506 175.510 -0.014 0.000 1.016 302 N CA 0.794 53.837 53.050 -0.012 0.000 0.871 302 N CB 0.225 38.681 38.487 -0.053 0.000 0.987 302 N HN 0.679 nan 8.380 nan 0.000 0.431 303 Q N -0.832 118.932 119.800 -0.060 0.000 2.626 303 Q HA 0.470 4.810 4.340 -0.000 0.000 0.300 303 Q C -1.792 174.138 176.000 -0.117 0.000 0.988 303 Q CA -0.656 55.094 55.803 -0.088 0.000 0.761 303 Q CB 2.114 30.771 28.738 -0.136 0.000 1.494 303 Q HN -0.200 nan 8.270 nan 0.000 0.439 304 V N 1.954 121.829 119.914 -0.063 0.000 2.417 304 V HA 0.431 4.551 4.120 -0.000 0.000 0.291 304 V C -1.112 175.036 176.094 0.090 0.000 1.024 304 V CA -0.365 61.911 62.300 -0.041 0.000 0.861 304 V CB 1.135 32.944 31.823 -0.024 0.000 0.985 304 V HN 0.628 nan 8.190 nan 0.000 0.436 305 Y N 3.733 124.022 120.300 -0.019 0.000 2.387 305 Y HA 0.492 5.042 4.550 -0.000 0.000 0.330 305 Y C 0.259 176.109 175.900 -0.083 0.000 1.133 305 Y CA -1.276 56.766 58.100 -0.097 0.000 1.152 305 Y CB 1.800 40.179 38.460 -0.134 0.000 1.215 305 Y HN 0.749 nan 8.280 nan 0.000 0.466 306 Y N 0.960 121.349 120.300 0.149 0.000 2.299 306 Y HA 0.401 4.951 4.550 -0.000 0.000 0.335 306 Y C -2.716 173.220 175.900 0.061 0.000 1.287 306 Y CA -3.988 54.149 58.100 0.062 0.000 1.424 306 Y CB -0.859 37.615 38.460 0.025 0.000 1.326 306 Y HN 0.340 nan 8.280 nan 0.000 0.567 307 P HA 0.085 nan 4.420 nan 0.000 0.256 307 P C 0.744 178.188 177.300 0.239 0.000 1.173 307 P CA 2.316 65.514 63.100 0.163 0.000 0.768 307 P CB 0.192 31.913 31.700 0.034 0.000 0.758 308 G N 3.088 111.972 108.800 0.140 0.000 2.199 308 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.254 308 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.254 308 G C 1.167 176.000 174.900 -0.111 0.000 0.982 308 G CA 0.462 45.616 45.100 0.091 0.000 0.632 308 G HN 0.554 nan 8.290 nan 0.000 0.529 309 Q N 0.468 119.988 119.800 -0.465 0.000 2.096 309 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 309 Q C 2.018 177.629 176.000 -0.648 0.000 0.982 309 Q CA 2.453 57.719 55.803 -0.895 0.000 0.850 309 Q CB -0.360 27.309 28.738 -1.781 0.000 0.901 309 Q HN 0.575 nan 8.270 nan 0.000 0.422 310 D N -0.372 119.713 120.400 -0.525 0.000 2.123 310 D HA -0.223 4.417 4.640 -0.000 0.000 0.196 310 D C 1.784 177.980 176.300 -0.173 0.000 0.992 310 D CA 1.707 55.523 54.000 -0.307 0.000 0.833 310 D CB -0.007 40.818 40.800 0.042 0.000 0.954 310 D HN 0.383 nan 8.370 nan 0.000 0.455 311 Q N -0.414 119.307 119.800 -0.132 0.000 2.230 311 Q HA -0.068 4.272 4.340 -0.000 0.000 0.202 311 Q C 1.439 177.365 176.000 -0.122 0.000 0.963 311 Q CA 1.225 56.961 55.803 -0.112 0.000 0.866 311 Q CB 0.172 28.853 28.738 -0.094 0.000 0.931 311 Q HN 0.363 nan 8.270 nan 0.000 0.452 312 D N 0.261 120.586 120.400 -0.125 0.000 2.117 312 D HA -0.109 4.531 4.640 -0.000 0.000 0.198 312 D C 1.707 177.953 176.300 -0.091 0.000 0.982 312 D CA 0.909 54.860 54.000 -0.082 0.000 0.828 312 D CB -0.040 40.744 40.800 -0.027 0.000 0.967 312 D HN 0.254 nan 8.370 nan 0.000 0.464 313 I N 0.836 121.322 120.570 -0.140 0.000 2.226 313 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 313 I C 2.272 178.349 176.117 -0.066 0.000 1.100 313 I CA 1.193 62.428 61.300 -0.109 0.000 1.374 313 I CB -0.090 37.814 38.000 -0.160 0.000 1.057 313 I HN -0.067 nan 8.210 nan 0.000 0.413 314 K N 0.244 120.601 120.400 -0.071 0.000 2.026 314 K HA -0.261 4.059 4.320 -0.000 0.000 0.208 314 K C 2.182 178.751 176.600 -0.051 0.000 1.048 314 K CA 1.520 57.779 56.287 -0.048 0.000 0.929 314 K CB -0.213 32.253 32.500 -0.056 0.000 0.713 314 K HN 0.286 nan 8.250 nan 0.000 0.439 315 Q N 0.943 120.696 119.800 -0.078 0.000 2.096 315 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 315 Q C 1.975 177.952 176.000 -0.037 0.000 0.982 315 Q CA 1.542 57.299 55.803 -0.076 0.000 0.850 315 Q CB 0.128 28.804 28.738 -0.105 0.000 0.901 315 Q HN 0.213 nan 8.270 nan 0.000 0.422 316 R N 0.020 120.501 120.500 -0.031 0.000 2.075 316 R HA -0.114 4.226 4.340 -0.000 0.000 0.232 316 R C 2.377 178.673 176.300 -0.007 0.000 1.126 316 R CA 1.459 57.550 56.100 -0.015 0.000 0.963 316 R CB -0.190 30.102 30.300 -0.014 0.000 0.858 316 R HN 0.155 nan 8.270 nan 0.000 0.435 317 K N 0.599 120.994 120.400 -0.008 0.000 2.057 317 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 317 K C 2.098 178.702 176.600 0.007 0.000 1.049 317 K CA 1.240 57.528 56.287 0.001 0.000 0.931 317 K CB -0.078 32.423 32.500 0.003 0.000 0.714 317 K HN 0.150 nan 8.250 nan 0.000 0.440 318 A N 1.083 123.906 122.820 0.006 0.000 1.917 318 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 318 A C 2.256 179.852 177.584 0.020 0.000 1.182 318 A CA 2.020 54.067 52.037 0.016 0.000 0.633 318 A CB -0.804 18.201 19.000 0.009 0.000 0.819 318 A HN 0.448 nan 8.150 nan 0.000 0.448 319 A N -1.227 121.602 122.820 0.014 0.000 2.172 319 A HA 0.192 4.512 4.320 -0.000 0.000 0.216 319 A C 1.955 179.549 177.584 0.016 0.000 1.154 319 A CA 1.711 53.759 52.037 0.018 0.000 0.701 319 A CB -0.329 18.679 19.000 0.013 0.000 0.789 319 A HN 0.389 nan 8.150 nan 0.000 0.465 320 V N -1.083 118.839 119.914 0.014 0.000 2.743 320 V HA 0.040 4.160 4.120 -0.000 0.000 0.237 320 V C 1.875 177.978 176.094 0.015 0.000 1.113 320 V CA 1.028 63.336 62.300 0.013 0.000 1.141 320 V CB -0.263 31.566 31.823 0.010 0.000 0.873 320 V HN 0.403 nan 8.190 nan 0.000 0.486 321 E N 0.613 120.823 120.200 0.016 0.000 2.447 321 E HA 0.365 4.715 4.350 -0.000 0.000 0.195 321 E C 1.046 177.658 176.600 0.021 0.000 1.028 321 E CA 0.930 57.340 56.400 0.017 0.000 0.876 321 E CB 0.551 30.259 29.700 0.015 0.000 0.885 321 E HN 0.587 nan 8.360 nan 0.000 0.500 322 G N 0.949 109.766 108.800 0.028 0.000 2.498 322 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.651 322 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.651 322 G C -0.866 174.063 174.900 0.048 0.000 1.284 322 G CA -0.668 44.455 45.100 0.038 0.000 0.950 322 G HN 0.058 nan 8.290 nan 0.000 0.511 323 I N 1.329 121.938 120.570 0.064 0.000 2.441 323 I HA 0.349 4.519 4.170 -0.000 0.000 0.295 323 I C 0.657 176.825 176.117 0.085 0.000 0.994 323 I CA -0.794 60.559 61.300 0.089 0.000 1.144 323 I CB 1.784 39.849 38.000 0.109 0.000 1.314 323 I HN 0.725 nan 8.210 nan 0.000 0.445 324 E N 7.173 127.430 120.200 0.096 0.000 2.289 324 E HA 0.462 4.812 4.350 -0.000 0.000 0.278 324 E C -0.900 175.701 176.600 0.001 0.000 1.032 324 E CA -0.404 56.016 56.400 0.034 0.000 0.854 324 E CB 2.336 32.042 29.700 0.010 0.000 1.046 324 E HN 0.554 nan 8.360 nan 0.000 0.409 325 I N 2.960 123.526 120.570 -0.006 0.000 2.533 325 I HA 0.201 4.371 4.170 -0.000 0.000 0.290 325 I C -0.868 175.251 176.117 0.003 0.000 1.056 325 I CA -1.286 60.022 61.300 0.014 0.000 1.057 325 I CB 1.915 39.981 38.000 0.111 0.000 1.240 325 I HN 0.410 nan 8.210 nan 0.000 0.423 326 V N 7.574 127.481 119.914 -0.011 0.000 2.599 326 V HA -0.047 4.073 4.120 -0.000 0.000 0.300 326 V C 1.026 177.163 176.094 0.070 0.000 1.034 326 V CA 0.437 62.740 62.300 0.006 0.000 1.115 326 V CB 0.633 32.455 31.823 -0.001 0.000 0.934 326 V HN 0.961 nan 8.190 nan 0.000 0.485 327 D N 2.906 123.341 120.400 0.058 0.000 2.172 327 D HA -0.243 4.396 4.640 -0.000 0.000 0.196 327 D C 1.284 177.680 176.300 0.160 0.000 0.999 327 D CA 1.670 55.731 54.000 0.102 0.000 0.856 327 D CB -0.129 40.703 40.800 0.053 0.000 0.934 327 D HN 0.630 nan 8.370 nan 0.000 0.453 328 D N 0.167 120.638 120.400 0.117 0.000 2.144 328 D HA -0.046 4.594 4.640 -0.000 0.000 0.200 328 D C 2.342 178.746 176.300 0.172 0.000 0.978 328 D CA 0.515 54.591 54.000 0.126 0.000 0.833 328 D CB -0.185 40.665 40.800 0.083 0.000 0.961 328 D HN 0.364 nan 8.370 nan 0.000 0.470 329 I N 0.093 120.765 120.570 0.170 0.000 2.226 329 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 329 I C 2.344 178.610 176.117 0.249 0.000 1.100 329 I CA 0.845 62.275 61.300 0.217 0.000 1.374 329 I CB -0.272 37.825 38.000 0.162 0.000 1.057 329 I HN -0.004 nan 8.210 nan 0.000 0.413 330 Y N 1.698 122.066 120.300 0.112 0.000 2.070 330 Y HA -0.359 4.191 4.550 -0.000 0.000 0.280 330 Y C 2.741 178.680 175.900 0.065 0.000 1.148 330 Y CA 2.010 60.157 58.100 0.077 0.000 1.125 330 Y CB -0.501 37.989 38.460 0.049 0.000 0.975 330 Y HN 0.108 nan 8.280 nan 0.000 0.492 331 Q N -1.304 118.582 119.800 0.142 0.000 2.112 331 Q HA -0.298 4.042 4.340 -0.000 0.000 0.206 331 Q C 2.165 178.156 176.000 -0.014 0.000 0.987 331 Q CA 2.177 58.012 55.803 0.054 0.000 0.858 331 Q CB -0.574 28.246 28.738 0.137 0.000 0.905 331 Q HN 0.742 nan 8.270 nan 0.000 0.420 332 Y N 0.499 120.783 120.300 -0.026 0.000 2.181 332 Y HA -0.212 4.338 4.550 -0.000 0.000 0.288 332 Y C 1.603 177.465 175.900 -0.064 0.000 1.146 332 Y CA 1.513 59.600 58.100 -0.022 0.000 1.164 332 Y CB -0.283 38.189 38.460 0.020 0.000 0.982 332 Y HN 0.062 nan 8.280 nan 0.000 0.515 333 L N 0.521 121.516 121.223 -0.380 0.000 2.083 333 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 333 L C 2.385 178.981 176.870 -0.456 0.000 1.083 333 L CA 1.689 56.233 54.840 -0.493 0.000 0.752 333 L CB -0.593 41.331 42.059 -0.225 0.000 0.899 333 L HN 0.471 nan 8.230 nan 0.000 0.433 334 I N -3.302 116.994 120.570 -0.457 0.000 3.793 334 I HA 0.098 4.268 4.170 -0.000 0.000 0.315 334 I C 1.578 177.546 176.117 -0.249 0.000 1.275 334 I CA -0.169 60.914 61.300 -0.361 0.000 1.214 334 I CB -0.129 37.611 38.000 -0.433 0.000 1.018 334 I HN 0.160 nan 8.210 nan 0.000 0.439 335 S N 0.802 116.346 115.700 -0.259 0.000 2.598 335 S HA 0.195 4.664 4.470 -0.000 0.000 0.267 335 S C 0.585 175.078 174.600 -0.178 0.000 1.189 335 S CA -0.058 58.040 58.200 -0.170 0.000 1.010 335 S CB 0.976 64.103 63.200 -0.122 0.000 1.084 335 S HN 0.271 nan 8.310 nan 0.000 0.541 336 D N 0.174 120.501 120.400 -0.121 0.000 2.407 336 D HA 0.393 5.033 4.640 -0.000 0.000 0.208 336 D C 0.562 176.806 176.300 -0.093 0.000 1.083 336 D CA 0.230 54.168 54.000 -0.103 0.000 0.844 336 D CB 0.281 41.041 40.800 -0.067 0.000 0.967 336 D HN 0.705 nan 8.370 nan 0.000 0.506 337 A N 0.639 123.410 122.820 -0.082 0.000 2.445 337 A HA 0.240 4.560 4.320 -0.000 0.000 0.242 337 A C 1.311 178.906 177.584 0.017 0.000 1.075 337 A CA -0.126 51.890 52.037 -0.034 0.000 0.777 337 A CB 0.448 19.466 19.000 0.031 0.000 1.013 337 A HN 0.134 nan 8.150 nan 0.000 0.493 338 L N 0.101 121.340 121.223 0.026 0.000 2.145 338 L HA 0.141 4.481 4.340 -0.000 0.000 0.201 338 L C -0.028 177.092 176.870 0.418 0.000 1.075 338 L CA 0.908 55.854 54.840 0.176 0.000 0.773 338 L CB -0.186 41.954 42.059 0.134 0.000 0.936 338 L HN 0.891 nan 8.230 nan 0.000 0.451 339 Y N -3.352 117.074 120.300 0.211 0.000 2.376 339 Y HA 0.381 4.931 4.550 -0.000 0.000 0.321 339 Y C -0.012 175.957 175.900 0.114 0.000 1.189 339 Y CA -1.308 56.887 58.100 0.159 0.000 1.069 339 Y CB -0.026 38.496 38.460 0.103 0.000 1.292 339 Y HN -0.169 nan 8.280 nan 0.000 0.430 340 N N 1.274 120.062 118.700 0.146 0.000 2.187 340 N HA -0.027 4.713 4.740 -0.000 0.000 0.190 340 N C 0.210 175.783 175.510 0.105 0.000 1.052 340 N CA 1.520 54.613 53.050 0.072 0.000 0.863 340 N CB -0.444 38.086 38.487 0.073 0.000 1.041 340 N HN 0.805 nan 8.380 nan 0.000 0.447 341 T N -0.435 114.173 114.554 0.090 0.000 2.851 341 T HA 0.310 4.660 4.350 -0.000 0.000 0.298 341 T C 0.284 175.042 174.700 0.096 0.000 0.977 341 T CA -0.612 61.506 62.100 0.029 0.000 1.126 341 T CB 1.530 70.351 68.868 -0.079 0.000 0.916 341 T HN 0.005 nan 8.240 nan 0.000 0.529 342 S N 1.499 117.234 115.700 0.059 0.000 2.617 342 S HA 0.399 4.869 4.470 -0.000 0.000 0.283 342 S C -0.352 174.149 174.600 -0.165 0.000 1.189 342 S CA -0.827 57.429 58.200 0.093 0.000 1.036 342 S CB 0.275 63.564 63.200 0.148 0.000 1.014 342 S HN 0.670 nan 8.310 nan 0.000 0.522 343 Y N 1.091 121.312 120.300 -0.130 0.000 2.583 343 Y HA 0.383 4.933 4.550 -0.000 0.000 0.294 343 Y C 0.882 176.661 175.900 -0.201 0.000 1.170 343 Y CA -0.470 57.481 58.100 -0.248 0.000 1.265 343 Y CB -0.375 38.045 38.460 -0.065 0.000 1.119 343 Y HN 0.593 nan 8.280 nan 0.000 0.522 344 E N 0.000 120.180 120.200 -0.034 0.000 2.725 344 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 344 E CA 0.000 56.405 56.400 0.008 0.000 0.976 344 E CB 0.000 29.722 29.700 0.037 0.000 0.812 344 E HN 0.000 nan 8.360 nan 0.000 0.440