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 3kez_1_A DATA FIRST_RESID 35 DATA SEQUENCE ETSINVLSDI EFTLNGIYST XQSSDAYSGR LVYYGDVTGD DXQAVSSTKR DATA SEQUENCE TGNYYRFNFT KDNGPSSHWS YLYSIIQNCN LILXNVDKLS IDEDETEYKN DATA SEQUENCE DLKGQALAIR GXALFDLTRI FGYPYLKDNG ASLGVPIVKE LSTIDSKPAR DATA SEQUENCE NTVAECYTEI ISDLKNSTEL LSGDFNKGKV NRWAAXTLLS RVYLYKGEYN DATA SEQUENCE EALTXAENAI KGAEKEGYAL WTNEEYPTAW GNDASASNPG EILFEIVNLT DATA SEQUENCE TDSPGKESXG YLNSYNGYDD XCITCSFYQL LKKDPKDVRL KILSFDKKYY DATA SEQUENCE AYVNKYQPQQ GENITDANIP LIRLSEAYLN AAEAAVQTGD NAKAVKYLNS DATA SEQUENCE IVQRANPENS VEGKTLTLEN VLDERRKELV AEGHRXYDVI RNGXTVKRID DATA SEQUENCE VKDSDINKTK HNTAYXEYDW NFHKILLPIP KKEXDANPNX KQNPGYV 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 35 E HA 0.000 nan 4.350 nan 0.000 0.291 35 E C 0.000 176.592 176.600 -0.014 0.000 1.382 35 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 35 E CB 0.000 29.692 29.700 -0.012 0.000 0.812 36 T N -2.611 111.935 114.554 -0.014 0.000 2.858 36 T HA 0.377 4.726 4.350 -0.002 0.000 0.285 36 T C 1.170 175.862 174.700 -0.014 0.000 1.052 36 T CA -0.005 62.087 62.100 -0.012 0.000 1.009 36 T CB 1.641 70.503 68.868 -0.010 0.000 1.241 36 T HN -0.066 nan 8.240 nan 0.000 0.542 37 S N -0.501 115.194 115.700 -0.008 0.000 2.501 37 S HA 0.254 4.723 4.470 -0.002 0.000 0.220 37 S C 0.578 175.176 174.600 -0.003 0.000 0.997 37 S CA -0.288 57.908 58.200 -0.006 0.000 0.919 37 S CB -0.288 62.921 63.200 0.014 0.000 0.778 37 S HN 0.632 nan 8.310 nan 0.000 0.523 38 I N 2.662 123.232 120.570 -0.000 0.000 2.382 38 I HA 0.429 4.597 4.170 -0.002 0.000 0.285 38 I C -0.192 175.923 176.117 -0.003 0.000 1.007 38 I CA -0.253 61.049 61.300 0.004 0.000 1.142 38 I CB 0.965 38.970 38.000 0.008 0.000 1.289 38 I HN 0.176 nan 8.210 nan 0.000 0.453 39 N N 3.332 122.029 118.700 -0.005 0.000 2.419 39 N HA 0.157 4.895 4.740 -0.002 0.000 0.216 39 N C -0.004 175.508 175.510 0.002 0.000 1.118 39 N CA 0.033 53.080 53.050 -0.005 0.000 0.850 39 N CB 1.431 39.910 38.487 -0.013 0.000 1.292 39 N HN 0.506 nan 8.380 nan 0.000 0.467 40 V N -2.091 117.828 119.914 0.008 0.000 3.160 40 V HA 0.373 4.491 4.120 -0.002 0.000 0.310 40 V C 1.060 177.177 176.094 0.039 0.000 1.181 40 V CA -0.943 61.369 62.300 0.021 0.000 1.047 40 V CB 1.656 33.490 31.823 0.018 0.000 1.068 40 V HN -0.053 nan 8.190 nan 0.000 0.441 41 L N 1.321 122.580 121.223 0.061 0.000 2.079 41 L HA -0.143 4.196 4.340 -0.002 0.000 0.210 41 L C 2.817 179.756 176.870 0.114 0.000 1.081 41 L CA 2.425 57.319 54.840 0.090 0.000 0.752 41 L CB -0.181 41.975 42.059 0.161 0.000 0.896 41 L HN 1.100 nan 8.230 nan 0.000 0.433 42 S N -1.500 114.269 115.700 0.115 0.000 2.442 42 S HA -0.177 4.292 4.470 -0.002 0.000 0.236 42 S C 1.403 176.083 174.600 0.133 0.000 1.007 42 S CA 1.105 59.383 58.200 0.130 0.000 0.965 42 S CB -0.368 62.886 63.200 0.091 0.000 0.773 42 S HN 0.423 nan 8.310 nan 0.000 0.504 43 D N 1.840 122.294 120.400 0.091 0.000 2.178 43 D HA -0.003 4.636 4.640 -0.002 0.000 0.202 43 D C 1.926 178.317 176.300 0.152 0.000 0.974 43 D CA 0.776 54.840 54.000 0.106 0.000 0.841 43 D CB -0.181 40.643 40.800 0.040 0.000 0.953 43 D HN 0.373 nan 8.370 nan 0.000 0.478 44 I N 1.214 121.840 120.570 0.093 0.000 2.252 44 I HA -0.181 3.987 4.170 -0.002 0.000 0.245 44 I C 2.481 178.641 176.117 0.072 0.000 1.102 44 I CA 0.770 62.102 61.300 0.053 0.000 1.385 44 I CB -1.229 36.766 38.000 -0.008 0.000 1.064 44 I HN -0.011 nan 8.210 nan 0.000 0.414 45 E N 0.744 121.011 120.200 0.112 0.000 2.077 45 E HA -0.261 4.087 4.350 -0.002 0.000 0.193 45 E C 2.119 178.810 176.600 0.151 0.000 0.989 45 E CA 1.150 57.630 56.400 0.133 0.000 0.800 45 E CB -0.733 29.083 29.700 0.193 0.000 0.746 45 E HN 0.518 nan 8.360 nan 0.000 0.452 46 F N 1.324 121.302 119.950 0.048 0.000 2.134 46 F HA -0.144 4.382 4.527 -0.002 0.000 0.299 46 F C 2.473 178.290 175.800 0.029 0.000 1.097 46 F CA 2.262 60.286 58.000 0.040 0.000 1.264 46 F CB -0.676 38.340 39.000 0.028 0.000 1.001 46 F HN 0.184 nan 8.300 nan 0.000 0.479 47 T N 1.333 115.941 114.554 0.090 0.000 2.746 47 T HA -0.165 4.183 4.350 -0.002 0.000 0.267 47 T C 2.162 176.794 174.700 -0.113 0.000 1.039 47 T CA 1.648 63.729 62.100 -0.031 0.000 1.142 47 T CB -0.541 68.353 68.868 0.043 0.000 0.866 47 T HN 0.244 nan 8.240 nan 0.000 0.444 48 L N 1.150 122.338 121.223 -0.058 0.000 2.046 48 L HA -0.123 4.216 4.340 -0.002 0.000 0.208 48 L C 2.575 179.452 176.870 0.011 0.000 1.077 48 L CA 0.955 55.757 54.840 -0.063 0.000 0.747 48 L CB -0.555 41.522 42.059 0.029 0.000 0.896 48 L HN 0.211 nan 8.230 nan 0.000 0.432 49 N N 0.302 119.011 118.700 0.015 0.000 2.104 49 N HA -0.155 4.584 4.740 -0.002 0.000 0.190 49 N C 1.824 177.293 175.510 -0.067 0.000 1.024 49 N CA 1.578 54.644 53.050 0.027 0.000 0.853 49 N CB -0.749 37.702 38.487 -0.060 0.000 1.008 49 N HN 0.375 nan 8.380 nan 0.000 0.424 50 G N 1.301 109.954 108.800 -0.246 0.000 2.440 50 G HA2 -0.191 3.767 3.960 -0.002 0.000 0.218 50 G HA3 -0.191 3.767 3.960 -0.002 0.000 0.218 50 G C 1.703 176.535 174.900 -0.114 0.000 1.154 50 G CA 0.514 45.482 45.100 -0.220 0.000 0.767 50 G HN 0.274 nan 8.290 nan 0.000 0.552 51 I N -0.703 119.783 120.570 -0.141 0.000 2.179 51 I HA -0.179 3.990 4.170 -0.002 0.000 0.242 51 I C 2.467 178.519 176.117 -0.109 0.000 1.088 51 I CA 1.049 62.247 61.300 -0.170 0.000 1.357 51 I CB -0.255 37.565 38.000 -0.299 0.000 1.051 51 I HN 0.109 nan 8.210 nan 0.000 0.409 52 Y N 0.546 120.851 120.300 0.008 0.000 2.224 52 Y HA -0.217 4.332 4.550 -0.002 0.000 0.289 52 Y C 2.892 178.823 175.900 0.052 0.000 1.146 52 Y CA 1.391 59.525 58.100 0.056 0.000 1.182 52 Y CB -0.752 37.739 38.460 0.051 0.000 0.983 52 Y HN 0.089 nan 8.280 nan 0.000 0.524 53 S N -0.883 114.910 115.700 0.155 0.000 2.368 53 S HA -0.115 4.353 4.470 -0.002 0.000 0.225 53 S C 1.206 175.868 174.600 0.104 0.000 1.030 53 S CA 1.150 59.409 58.200 0.098 0.000 0.999 53 S CB -0.542 62.680 63.200 0.037 0.000 0.844 53 S HN 0.356 nan 8.310 nan 0.000 0.459 57 S N 0.505 116.240 115.700 0.059 0.000 2.568 57 S HA 0.043 4.511 4.470 -0.002 0.000 0.282 57 S C 1.364 175.889 174.600 -0.125 0.000 1.338 57 S CA 0.553 58.740 58.200 -0.021 0.000 1.045 57 S CB 0.951 64.144 63.200 -0.013 0.000 0.873 57 S HN 0.410 nan 8.310 nan 0.000 0.516 58 S N 2.417 118.043 115.700 -0.123 0.000 2.474 58 S HA -0.074 4.395 4.470 -0.002 0.000 0.235 58 S C 0.898 175.338 174.600 -0.267 0.000 0.997 58 S CA 0.971 59.087 58.200 -0.142 0.000 0.949 58 S CB -0.298 62.860 63.200 -0.070 0.000 0.766 58 S HN 0.772 nan 8.310 nan 0.000 0.517 59 D N 1.570 121.714 120.400 -0.427 0.000 2.347 59 D HA 0.397 5.035 4.640 -0.002 0.000 0.213 59 D C 1.311 177.123 176.300 -0.814 0.000 0.985 59 D CA 0.851 54.445 54.000 -0.677 0.000 0.879 59 D CB 0.218 40.450 40.800 -0.946 0.000 0.919 59 D HN 0.582 nan 8.370 nan 0.000 0.526 60 A N -0.482 121.954 122.820 -0.640 0.000 3.411 60 A HA 0.277 4.595 4.320 -0.002 0.000 0.197 60 A C 0.542 177.834 177.584 -0.487 0.000 1.630 60 A CA -0.251 51.447 52.037 -0.564 0.000 1.807 60 A CB -0.598 18.241 19.000 -0.269 0.000 1.519 60 A HN 0.024 nan 8.150 nan 0.000 0.502 61 Y N 0.835 121.079 120.300 -0.094 0.000 2.529 61 Y HA 0.149 4.698 4.550 -0.002 0.000 0.290 61 Y C 2.122 177.986 175.900 -0.061 0.000 1.177 61 Y CA 0.926 58.991 58.100 -0.059 0.000 1.305 61 Y CB 0.205 38.661 38.460 -0.007 0.000 1.047 61 Y HN 0.240 nan 8.280 nan 0.000 0.522 62 S N -0.943 114.764 115.700 0.011 0.000 2.556 62 S HA 0.311 4.780 4.470 -0.002 0.000 0.216 62 S C 1.399 175.948 174.600 -0.084 0.000 0.970 62 S CA 0.552 58.741 58.200 -0.018 0.000 0.912 62 S CB 0.138 63.331 63.200 -0.011 0.000 0.790 62 S HN 0.646 nan 8.310 nan 0.000 0.504 63 G N 1.005 109.722 108.800 -0.138 0.000 3.364 63 G HA2 0.115 4.073 3.960 -0.002 0.000 0.137 63 G HA3 0.115 4.073 3.960 -0.002 0.000 0.137 63 G C 0.625 175.290 174.900 -0.391 0.000 1.298 63 G CA -0.406 44.608 45.100 -0.142 0.000 1.341 63 G HN 0.181 nan 8.290 nan 0.000 0.718 64 R N 0.316 120.460 120.500 -0.593 0.000 2.105 64 R HA 0.072 4.411 4.340 -0.002 0.000 0.239 64 R C 2.530 178.366 176.300 -0.774 0.000 1.135 64 R CA 1.273 56.749 56.100 -1.040 0.000 0.967 64 R CB -0.451 29.364 30.300 -0.809 0.000 0.861 64 R HN 0.315 nan 8.270 nan 0.000 0.442 65 L N 0.093 121.000 121.223 -0.526 0.000 2.291 65 L HA -0.087 4.251 4.340 -0.002 0.000 0.214 65 L C 2.083 178.882 176.870 -0.119 0.000 1.120 65 L CA 0.490 55.123 54.840 -0.345 0.000 0.799 65 L CB -0.121 41.557 42.059 -0.635 0.000 0.925 65 L HN 0.029 nan 8.230 nan 0.000 0.446 66 V N -0.810 119.037 119.914 -0.113 0.000 2.331 66 V HA -0.247 3.872 4.120 -0.002 0.000 0.242 66 V C 2.214 178.359 176.094 0.086 0.000 1.034 66 V CA 1.450 63.789 62.300 0.066 0.000 1.027 66 V CB -0.725 31.169 31.823 0.118 0.000 0.667 66 V HN 0.464 nan 8.190 nan 0.000 0.457 67 Y N -0.510 119.793 120.300 0.005 0.000 2.439 67 Y HA -0.139 4.409 4.550 -0.002 0.000 0.292 67 Y C 2.310 178.195 175.900 -0.026 0.000 1.130 67 Y CA 0.619 58.705 58.100 -0.024 0.000 1.254 67 Y CB -1.441 36.964 38.460 -0.092 0.000 1.000 67 Y HN 0.281 nan 8.280 nan 0.000 0.554 68 Y N 2.062 122.286 120.300 -0.126 0.000 2.069 68 Y HA -0.211 4.338 4.550 -0.001 0.000 0.278 68 Y C 2.598 178.460 175.900 -0.064 0.000 1.175 68 Y CA 2.109 60.153 58.100 -0.094 0.000 1.134 68 Y CB -0.781 37.591 38.460 -0.147 0.000 0.965 68 Y HN 0.216 nan 8.280 nan 0.000 0.498 69 G N -1.015 107.764 108.800 -0.035 0.000 2.598 69 G HA2 -0.139 3.819 3.960 -0.002 0.000 0.215 69 G HA3 -0.139 3.819 3.960 -0.002 0.000 0.215 69 G C 1.219 176.073 174.900 -0.077 0.000 1.131 69 G CA 0.863 45.813 45.100 -0.249 0.000 0.785 69 G HN 0.432 nan 8.290 nan 0.000 0.539 70 D N 0.233 120.642 120.400 0.015 0.000 2.290 70 D HA -0.059 4.579 4.640 -0.002 0.000 0.224 70 D C 2.876 179.187 176.300 0.018 0.000 0.967 70 D CA 1.384 55.404 54.000 0.035 0.000 0.893 70 D CB -0.086 40.751 40.800 0.061 0.000 1.037 70 D HN 0.283 nan 8.370 nan 0.000 0.477 71 V N 0.354 120.276 119.914 0.013 0.000 3.217 71 V HA -0.024 4.095 4.120 -0.002 0.000 0.264 71 V C 2.052 178.181 176.094 0.059 0.000 1.135 71 V CA 1.680 64.004 62.300 0.039 0.000 1.142 71 V CB -0.979 30.850 31.823 0.010 0.000 0.754 71 V HN 0.109 nan 8.190 nan 0.000 0.484 72 T N -2.426 112.074 114.554 -0.089 0.000 3.129 72 T HA 0.401 4.750 4.350 -0.002 0.000 0.251 72 T C 1.043 175.900 174.700 0.261 0.000 1.117 72 T CA 0.514 62.565 62.100 -0.081 0.000 1.034 72 T CB -0.152 68.522 68.868 -0.323 0.000 0.968 72 T HN 0.709 nan 8.240 nan 0.000 0.526 73 G N 1.646 110.558 108.800 0.187 0.000 2.630 73 G HA2 0.422 4.381 3.960 -0.002 0.000 0.223 73 G HA3 0.422 4.381 3.960 -0.002 0.000 0.223 73 G C 0.204 175.250 174.900 0.244 0.000 1.434 73 G CA 0.091 45.316 45.100 0.209 0.000 1.057 73 G HN 0.367 nan 8.290 nan 0.000 0.570 74 D N -1.328 119.170 120.400 0.163 0.000 2.407 74 D HA 0.145 4.783 4.640 -0.002 0.000 0.208 74 D C -0.245 176.175 176.300 0.201 0.000 1.083 74 D CA -0.020 54.087 54.000 0.179 0.000 0.844 74 D CB 0.390 41.246 40.800 0.094 0.000 0.967 74 D HN 0.095 nan 8.370 nan 0.000 0.506 78 A N 0.875 123.263 122.820 -0.719 0.000 2.498 78 A HA 0.351 4.670 4.320 -0.002 0.000 0.239 78 A C 0.912 178.263 177.584 -0.388 0.000 1.068 78 A CA -0.083 51.709 52.037 -0.408 0.000 0.766 78 A CB 0.505 19.384 19.000 -0.203 0.000 1.003 78 A HN 0.620 nan 8.150 nan 0.000 0.497 79 V N 1.994 121.743 119.914 -0.274 0.000 2.626 79 V HA -0.034 4.085 4.120 -0.002 0.000 0.252 79 V C 1.300 177.304 176.094 -0.150 0.000 1.067 79 V CA 2.184 64.321 62.300 -0.271 0.000 1.081 79 V CB -0.870 30.728 31.823 -0.376 0.000 0.686 79 V HN 1.158 nan 8.190 nan 0.000 0.468 80 S N -3.109 112.524 115.700 -0.111 0.000 2.615 80 S HA 0.283 4.752 4.470 -0.002 0.000 0.269 80 S C 0.460 175.057 174.600 -0.004 0.000 1.161 80 S CA 0.158 58.337 58.200 -0.035 0.000 0.817 80 S CB 1.521 64.705 63.200 -0.026 0.000 1.131 80 S HN -0.061 nan 8.310 nan 0.000 0.467 81 S N 0.757 116.476 115.700 0.032 0.000 2.447 81 S HA -0.027 4.442 4.470 -0.002 0.000 0.233 81 S C 1.701 176.303 174.600 0.003 0.000 1.006 81 S CA 1.612 59.837 58.200 0.042 0.000 0.957 81 S CB -0.639 62.584 63.200 0.038 0.000 0.773 81 S HN 1.009 nan 8.310 nan 0.000 0.507 82 T N -0.884 113.663 114.554 -0.012 0.000 3.107 82 T HA 0.215 4.564 4.350 -0.002 0.000 0.249 82 T C 0.495 175.167 174.700 -0.047 0.000 1.096 82 T CA -0.273 61.811 62.100 -0.026 0.000 1.012 82 T CB 0.071 68.925 68.868 -0.025 0.000 0.977 82 T HN -0.074 nan 8.240 nan 0.000 0.527 83 K N 1.589 121.958 120.400 -0.052 0.000 2.180 83 K HA 0.350 4.668 4.320 -0.002 0.000 0.251 83 K C 1.240 177.802 176.600 -0.063 0.000 1.014 83 K CA -0.402 55.837 56.287 -0.081 0.000 0.913 83 K CB 0.586 33.029 32.500 -0.096 0.000 1.008 83 K HN 0.028 nan 8.250 nan 0.000 0.490 84 R N 0.186 120.632 120.500 -0.091 0.000 2.139 84 R HA -0.128 4.211 4.340 -0.002 0.000 0.243 84 R C 1.826 178.156 176.300 0.050 0.000 1.145 84 R CA 2.176 58.266 56.100 -0.017 0.000 0.976 84 R CB -0.567 29.713 30.300 -0.033 0.000 0.866 84 R HN 0.849 nan 8.270 nan 0.000 0.449 85 T N -3.548 110.938 114.554 -0.115 0.000 3.129 85 T HA 0.136 4.484 4.350 -0.002 0.000 0.251 85 T C 1.896 176.666 174.700 0.116 0.000 1.117 85 T CA 0.429 62.468 62.100 -0.103 0.000 1.034 85 T CB 0.233 68.864 68.868 -0.394 0.000 0.968 85 T HN 0.271 nan 8.240 nan 0.000 0.526 86 G N 2.507 111.346 108.800 0.064 0.000 2.459 86 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.217 86 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.217 86 G C 1.673 176.573 174.900 -0.001 0.000 1.183 86 G CA 0.621 45.759 45.100 0.063 0.000 0.776 86 G HN 0.469 nan 8.290 nan 0.000 0.552 87 N N -0.109 118.495 118.700 -0.161 0.000 2.309 87 N HA -0.049 4.689 4.740 -0.002 0.000 0.182 87 N C 1.875 176.982 175.510 -0.672 0.000 1.018 87 N CA 0.803 53.497 53.050 -0.593 0.000 0.876 87 N CB -0.332 37.458 38.487 -1.161 0.000 0.972 87 N HN 0.486 nan 8.380 nan 0.000 0.434 88 Y N -0.232 119.953 120.300 -0.192 0.000 2.133 88 Y HA -0.185 4.363 4.550 -0.003 0.000 0.287 88 Y C 2.385 178.010 175.900 -0.458 0.000 1.134 88 Y CA 1.127 59.147 58.100 -0.135 0.000 1.133 88 Y CB -0.957 37.581 38.460 0.130 0.000 0.987 88 Y HN 0.070 nan 8.280 nan 0.000 0.502 89 Y N 1.362 121.542 120.300 -0.200 0.000 2.165 89 Y HA -0.231 4.318 4.550 -0.003 0.000 0.286 89 Y C 1.977 177.707 175.900 -0.282 0.000 1.155 89 Y CA 1.562 59.509 58.100 -0.255 0.000 1.164 89 Y CB -0.364 38.046 38.460 -0.084 0.000 0.978 89 Y HN -0.043 nan 8.280 nan 0.000 0.513 90 R N -0.712 119.553 120.500 -0.391 0.000 2.313 90 R HA 0.021 4.360 4.340 -0.002 0.000 0.199 90 R C -0.270 176.070 176.300 0.067 0.000 0.958 90 R CA 0.437 56.388 56.100 -0.247 0.000 1.047 90 R CB -0.375 29.859 30.300 -0.109 0.000 0.955 90 R HN 0.329 nan 8.270 nan 0.000 0.481 91 F N 0.371 120.263 119.950 -0.097 0.000 2.943 91 F HA -0.271 4.254 4.527 -0.003 0.000 0.258 91 F C 0.800 176.553 175.800 -0.078 0.000 0.995 91 F CA 0.409 58.329 58.000 -0.133 0.000 0.896 91 F CB -1.785 37.047 39.000 -0.280 0.000 0.821 91 F HN 0.137 nan 8.300 nan 0.000 0.828 92 N N -0.189 118.427 118.700 -0.140 0.000 2.230 92 N HA 0.171 4.909 4.740 -0.002 0.000 0.202 92 N C 0.080 175.487 175.510 -0.171 0.000 1.119 92 N CA 0.017 52.985 53.050 -0.136 0.000 0.851 92 N CB 0.194 38.538 38.487 -0.239 0.000 0.990 92 N HN 0.175 nan 8.380 nan 0.000 0.497 93 F N 0.220 120.179 119.950 0.015 0.000 2.371 93 F HA 0.332 4.858 4.527 -0.002 0.000 0.329 93 F C 1.412 177.274 175.800 0.103 0.000 1.107 93 F CA -0.597 57.401 58.000 -0.004 0.000 1.137 93 F CB 0.965 39.906 39.000 -0.099 0.000 1.214 93 F HN -0.138 nan 8.300 nan 0.000 0.536 94 T N -1.154 113.573 114.554 0.288 0.000 2.926 94 T HA 0.291 4.639 4.350 -0.002 0.000 0.289 94 T C 0.832 175.564 174.700 0.053 0.000 1.054 94 T CA -0.909 61.328 62.100 0.229 0.000 1.015 94 T CB 1.713 70.681 68.868 0.167 0.000 1.167 94 T HN 0.592 nan 8.240 nan 0.000 0.526 95 K N 0.438 120.856 120.400 0.029 0.000 2.280 95 K HA -0.137 4.182 4.320 -0.002 0.000 0.202 95 K C 0.605 177.163 176.600 -0.070 0.000 1.047 95 K CA 1.610 57.834 56.287 -0.105 0.000 0.942 95 K CB -0.599 31.871 32.500 -0.051 0.000 0.739 95 K HN 0.624 nan 8.250 nan 0.000 0.457 96 D N 1.181 121.577 120.400 -0.006 0.000 2.305 96 D HA -0.054 4.584 4.640 -0.002 0.000 0.206 96 D C 0.879 177.177 176.300 -0.003 0.000 0.974 96 D CA 0.871 54.866 54.000 -0.008 0.000 0.871 96 D CB 0.071 40.880 40.800 0.015 0.000 0.947 96 D HN 0.554 nan 8.370 nan 0.000 0.516 97 N N -0.320 118.396 118.700 0.027 0.000 2.170 97 N HA 0.076 4.814 4.740 -0.002 0.000 0.222 97 N C 0.754 176.270 175.510 0.011 0.000 1.218 97 N CA -0.316 52.768 53.050 0.056 0.000 0.889 97 N CB -0.094 38.470 38.487 0.128 0.000 1.083 97 N HN -0.155 nan 8.380 nan 0.000 0.520 98 G N 1.578 110.304 108.800 -0.122 0.000 2.554 98 G HA2 0.309 4.267 3.960 -0.002 0.000 0.238 98 G HA3 0.309 4.267 3.960 -0.002 0.000 0.238 98 G C -2.187 172.443 174.900 -0.450 0.000 1.259 98 G CA -0.636 44.189 45.100 -0.458 0.000 0.843 98 G HN 0.190 nan 8.290 nan 0.000 0.582 99 P HA 0.110 nan 4.420 nan 0.000 0.272 99 P C 0.554 177.840 177.300 -0.024 0.000 1.223 99 P CA -0.153 62.808 63.100 -0.232 0.000 0.784 99 P CB 1.514 33.167 31.700 -0.078 0.000 0.923 100 S N -0.960 114.774 115.700 0.057 0.000 2.526 100 S HA -0.022 4.447 4.470 -0.002 0.000 0.220 100 S C 1.634 176.382 174.600 0.247 0.000 1.017 100 S CA 0.477 58.751 58.200 0.125 0.000 0.930 100 S CB -0.829 62.402 63.200 0.052 0.000 0.856 100 S HN 0.486 nan 8.310 nan 0.000 0.497 101 S N 2.141 117.948 115.700 0.178 0.000 2.368 101 S HA -0.183 4.285 4.470 -0.002 0.000 0.225 101 S C 1.561 176.238 174.600 0.128 0.000 1.030 101 S CA 1.399 59.674 58.200 0.124 0.000 0.999 101 S CB -0.992 62.101 63.200 -0.179 0.000 0.844 101 S HN 0.705 nan 8.310 nan 0.000 0.459 102 H N 0.260 119.400 119.070 0.117 0.000 2.290 102 H HA -0.039 4.516 4.556 -0.002 0.000 0.298 102 H C 1.829 177.303 175.328 0.243 0.000 1.087 102 H CA 1.661 57.767 56.048 0.096 0.000 1.291 102 H CB -0.626 29.175 29.762 0.065 0.000 1.369 102 H HN 0.464 nan 8.280 nan 0.000 0.492 103 W N 1.707 123.196 121.300 0.315 0.000 2.332 103 W HA -0.219 4.440 4.660 -0.002 0.000 0.321 103 W C 2.114 178.745 176.519 0.186 0.000 1.219 103 W CA 2.057 59.501 57.345 0.164 0.000 1.277 103 W CB -0.364 29.095 29.460 -0.002 0.000 1.161 103 W HN 0.154 nan 8.180 nan 0.000 0.476 104 S N -0.075 115.867 115.700 0.403 0.000 2.356 104 S HA -0.231 4.238 4.470 -0.002 0.000 0.223 104 S C 1.511 176.164 174.600 0.089 0.000 1.032 104 S CA 1.688 60.030 58.200 0.236 0.000 1.005 104 S CB -1.002 62.321 63.200 0.205 0.000 0.867 104 S HN 0.253 nan 8.310 nan 0.000 0.449 105 Y N 1.657 121.958 120.300 0.002 0.000 2.163 105 Y HA 0.023 4.572 4.550 -0.002 0.000 0.288 105 Y C 2.137 177.981 175.900 -0.094 0.000 1.136 105 Y CA 0.774 58.841 58.100 -0.055 0.000 1.147 105 Y CB -0.509 37.889 38.460 -0.103 0.000 0.987 105 Y HN 0.142 nan 8.280 nan 0.000 0.509 106 L N -1.976 119.246 121.223 -0.001 0.000 2.093 106 L HA -0.255 4.083 4.340 -0.002 0.000 0.208 106 L C 1.949 178.638 176.870 -0.302 0.000 1.085 106 L CA 1.291 56.027 54.840 -0.173 0.000 0.755 106 L CB -0.639 41.263 42.059 -0.262 0.000 0.904 106 L HN 0.207 nan 8.230 nan 0.000 0.435 107 Y N -0.863 119.303 120.300 -0.223 0.000 2.314 107 Y HA -0.191 4.357 4.550 -0.002 0.000 0.293 107 Y C 3.007 178.803 175.900 -0.173 0.000 1.129 107 Y CA 1.294 59.239 58.100 -0.258 0.000 1.201 107 Y CB -0.491 37.741 38.460 -0.380 0.000 0.999 107 Y HN 0.112 nan 8.280 nan 0.000 0.541 108 S N 0.158 115.844 115.700 -0.024 0.000 2.353 108 S HA -0.211 4.258 4.470 -0.002 0.000 0.222 108 S C 2.086 176.638 174.600 -0.079 0.000 1.035 108 S CA 1.752 59.906 58.200 -0.076 0.000 1.025 108 S CB -0.583 62.519 63.200 -0.164 0.000 0.902 108 S HN 0.406 nan 8.310 nan 0.000 0.440 109 I N 1.248 121.769 120.570 -0.081 0.000 2.118 109 I HA -0.223 3.946 4.170 -0.002 0.000 0.241 109 I C 2.255 178.313 176.117 -0.098 0.000 1.070 109 I CA 1.609 62.860 61.300 -0.083 0.000 1.327 109 I CB -0.437 37.535 38.000 -0.046 0.000 1.034 109 I HN 0.348 nan 8.210 nan 0.000 0.405 110 I N 0.005 120.511 120.570 -0.107 0.000 2.208 110 I HA -0.329 3.840 4.170 -0.002 0.000 0.245 110 I C 2.683 178.765 176.117 -0.058 0.000 1.097 110 I CA 1.251 62.493 61.300 -0.096 0.000 1.363 110 I CB -0.508 37.424 38.000 -0.113 0.000 1.051 110 I HN 0.351 nan 8.210 nan 0.000 0.413 111 Q N 0.565 120.345 119.800 -0.034 0.000 2.096 111 Q HA -0.196 4.143 4.340 -0.002 0.000 0.204 111 Q C 1.954 177.926 176.000 -0.046 0.000 0.982 111 Q CA 1.473 57.257 55.803 -0.032 0.000 0.850 111 Q CB -0.537 28.185 28.738 -0.028 0.000 0.901 111 Q HN 0.604 nan 8.270 nan 0.000 0.422 112 N N -0.182 118.482 118.700 -0.061 0.000 2.270 112 N HA -0.083 4.656 4.740 -0.002 0.000 0.181 112 N C 1.924 177.388 175.510 -0.077 0.000 1.016 112 N CA 0.740 53.751 53.050 -0.065 0.000 0.870 112 N CB -0.120 38.320 38.487 -0.078 0.000 0.979 112 N HN 0.237 nan 8.380 nan 0.000 0.431 113 C N 1.470 120.713 119.300 -0.095 0.000 2.432 113 C HA -0.034 4.425 4.460 -0.002 0.000 0.277 113 C C 2.462 177.404 174.990 -0.080 0.000 1.249 113 C CA 0.316 59.272 59.018 -0.104 0.000 1.725 113 C CB -1.142 26.526 27.740 -0.120 0.000 2.028 113 C HN 0.465 nan 8.230 nan 0.000 0.477 114 N N 1.176 119.837 118.700 -0.065 0.000 2.104 114 N HA -0.126 4.613 4.740 -0.002 0.000 0.190 114 N C 1.482 176.966 175.510 -0.043 0.000 1.024 114 N CA 1.029 54.049 53.050 -0.051 0.000 0.853 114 N CB -0.814 37.649 38.487 -0.041 0.000 1.008 114 N HN 0.400 nan 8.380 nan 0.000 0.424 115 L N 1.240 122.440 121.223 -0.039 0.000 2.013 115 L HA -0.091 4.247 4.340 -0.002 0.000 0.212 115 L C 1.979 178.832 176.870 -0.029 0.000 1.073 115 L CA 1.404 56.228 54.840 -0.027 0.000 0.753 115 L CB -0.619 41.429 42.059 -0.018 0.000 0.890 115 L HN 0.136 nan 8.230 nan 0.000 0.432 116 I N -1.185 119.361 120.570 -0.040 0.000 2.179 116 I HA -0.254 3.914 4.170 -0.002 0.000 0.242 116 I C 1.413 177.500 176.117 -0.049 0.000 1.088 116 I CA 0.528 61.801 61.300 -0.044 0.000 1.357 116 I CB -0.199 37.762 38.000 -0.065 0.000 1.051 116 I HN 0.142 nan 8.210 nan 0.000 0.409 120 V N 2.559 122.454 119.914 -0.031 0.000 2.392 120 V HA -0.169 3.949 4.120 -0.002 0.000 0.249 120 V C 1.176 177.251 176.094 -0.032 0.000 1.059 120 V CA 2.234 64.513 62.300 -0.036 0.000 1.051 120 V CB -0.229 31.560 31.823 -0.056 0.000 0.658 120 V HN 0.164 nan 8.190 nan 0.000 0.455 121 D N -0.560 119.821 120.400 -0.031 0.000 2.347 121 D HA -0.047 4.591 4.640 -0.002 0.000 0.215 121 D C 2.047 178.336 176.300 -0.018 0.000 0.976 121 D CA 0.682 54.666 54.000 -0.026 0.000 0.884 121 D CB -0.015 40.768 40.800 -0.028 0.000 0.915 121 D HN 0.527 nan 8.370 nan 0.000 0.526 122 K N -0.045 120.345 120.400 -0.017 0.000 2.361 122 K HA 0.127 4.445 4.320 -0.002 0.000 0.196 122 K C 0.697 177.292 176.600 -0.008 0.000 1.039 122 K CA 0.056 56.336 56.287 -0.012 0.000 1.001 122 K CB 0.521 33.014 32.500 -0.012 0.000 0.795 122 K HN 0.064 nan 8.250 nan 0.000 0.495 123 L N 2.850 124.069 121.223 -0.007 0.000 2.410 123 L HA 0.034 4.373 4.340 -0.002 0.000 0.273 123 L C 0.466 177.337 176.870 0.002 0.000 1.144 123 L CA -0.473 54.367 54.840 -0.001 0.000 0.863 123 L CB 0.685 42.745 42.059 0.003 0.000 1.140 123 L HN 0.102 nan 8.230 nan 0.000 0.463 124 S N 5.414 121.116 115.700 0.004 0.000 2.523 124 S HA 0.655 5.124 4.470 -0.002 0.000 0.275 124 S C -0.344 174.264 174.600 0.013 0.000 1.281 124 S CA -0.778 57.426 58.200 0.006 0.000 1.050 124 S CB 0.862 64.064 63.200 0.004 0.000 0.937 124 S HN 0.537 nan 8.310 nan 0.000 0.492 125 I N -1.242 119.338 120.570 0.016 0.000 3.239 125 I HA 0.640 4.809 4.170 -0.002 0.000 0.314 125 I C -1.190 174.941 176.117 0.023 0.000 1.126 125 I CA -1.310 60.006 61.300 0.027 0.000 0.973 125 I CB 1.645 39.669 38.000 0.040 0.000 1.252 125 I HN 0.334 nan 8.210 nan 0.000 0.463 126 D N 1.856 122.272 120.400 0.027 0.000 2.313 126 D HA 0.072 4.711 4.640 -0.002 0.000 0.247 126 D C 0.735 177.049 176.300 0.023 0.000 1.094 126 D CA -0.082 53.931 54.000 0.020 0.000 0.925 126 D CB 1.708 42.518 40.800 0.017 0.000 1.188 126 D HN 0.775 nan 8.370 nan 0.000 0.430 127 E N 0.695 120.905 120.200 0.017 0.000 2.108 127 E HA -0.273 4.075 4.350 -0.002 0.000 0.203 127 E C 0.831 177.444 176.600 0.022 0.000 1.022 127 E CA 1.640 58.050 56.400 0.017 0.000 0.823 127 E CB 0.164 29.871 29.700 0.012 0.000 0.744 127 E HN 0.485 nan 8.360 nan 0.000 0.456 128 D N -0.564 119.848 120.400 0.021 0.000 2.349 128 D HA -0.093 4.546 4.640 -0.002 0.000 0.224 128 D C 0.715 177.038 176.300 0.039 0.000 1.029 128 D CA 0.472 54.486 54.000 0.023 0.000 0.879 128 D CB -0.136 40.670 40.800 0.011 0.000 0.906 128 D HN 0.319 nan 8.370 nan 0.000 0.528 129 E N -0.598 119.636 120.200 0.057 0.000 2.481 129 E HA 0.057 4.405 4.350 -0.002 0.000 0.198 129 E C 1.039 177.714 176.600 0.125 0.000 1.027 129 E CA -0.005 56.463 56.400 0.113 0.000 0.900 129 E CB 0.393 30.164 29.700 0.118 0.000 0.993 129 E HN 0.186 nan 8.360 nan 0.000 0.482 130 T N 1.267 115.863 114.554 0.070 0.000 2.701 130 T HA -0.152 4.196 4.350 -0.002 0.000 0.263 130 T C 1.636 176.357 174.700 0.036 0.000 1.040 130 T CA 1.103 63.227 62.100 0.041 0.000 1.147 130 T CB -0.069 68.812 68.868 0.022 0.000 0.865 130 T HN 0.208 nan 8.240 nan 0.000 0.426 131 E N -0.098 120.132 120.200 0.050 0.000 2.058 131 E HA -0.172 4.177 4.350 -0.002 0.000 0.194 131 E C 1.999 178.634 176.600 0.058 0.000 0.997 131 E CA 1.258 57.683 56.400 0.041 0.000 0.801 131 E CB -0.262 29.469 29.700 0.050 0.000 0.746 131 E HN 0.548 nan 8.360 nan 0.000 0.450 132 Y N 2.139 122.431 120.300 -0.013 0.000 2.128 132 Y HA -0.261 4.287 4.550 -0.002 0.000 0.284 132 Y C 2.286 178.177 175.900 -0.015 0.000 1.154 132 Y CA 1.818 59.911 58.100 -0.011 0.000 1.149 132 Y CB -0.115 38.344 38.460 -0.003 0.000 0.976 132 Y HN -0.195 nan 8.280 nan 0.000 0.505 133 K N 0.478 120.802 120.400 -0.126 0.000 2.057 133 K HA -0.215 4.104 4.320 -0.002 0.000 0.207 133 K C 1.641 178.138 176.600 -0.171 0.000 1.049 133 K CA 1.779 57.946 56.287 -0.200 0.000 0.931 133 K CB -0.478 31.986 32.500 -0.059 0.000 0.714 133 K HN 0.386 nan 8.250 nan 0.000 0.440 134 N N 1.752 120.390 118.700 -0.104 0.000 2.104 134 N HA -0.187 4.551 4.740 -0.002 0.000 0.190 134 N C 1.521 176.953 175.510 -0.131 0.000 1.024 134 N CA 1.726 54.717 53.050 -0.098 0.000 0.853 134 N CB -0.540 37.908 38.487 -0.066 0.000 1.008 134 N HN 0.426 nan 8.380 nan 0.000 0.424 135 D N 0.352 120.665 120.400 -0.146 0.000 2.117 135 D HA -0.021 4.617 4.640 -0.002 0.000 0.198 135 D C 2.106 178.294 176.300 -0.188 0.000 0.982 135 D CA 0.578 54.485 54.000 -0.155 0.000 0.828 135 D CB 0.018 40.747 40.800 -0.118 0.000 0.967 135 D HN 0.129 nan 8.370 nan 0.000 0.464 136 L N 0.247 121.309 121.223 -0.270 0.000 2.012 136 L HA -0.179 4.159 4.340 -0.002 0.000 0.210 136 L C 2.636 179.402 176.870 -0.174 0.000 1.073 136 L CA 1.377 56.069 54.840 -0.246 0.000 0.748 136 L CB -0.621 41.230 42.059 -0.347 0.000 0.891 136 L HN 0.115 nan 8.230 nan 0.000 0.431 137 K N 0.322 120.624 120.400 -0.163 0.000 2.057 137 K HA -0.158 4.161 4.320 -0.002 0.000 0.207 137 K C 2.053 178.572 176.600 -0.134 0.000 1.049 137 K CA 1.492 57.701 56.287 -0.130 0.000 0.931 137 K CB -0.330 32.104 32.500 -0.110 0.000 0.714 137 K HN 0.320 nan 8.250 nan 0.000 0.440 138 G N 0.788 109.503 108.800 -0.142 0.000 2.442 138 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.219 138 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.219 138 G C 1.312 176.110 174.900 -0.170 0.000 1.141 138 G CA 0.713 45.722 45.100 -0.153 0.000 0.763 138 G HN 0.435 nan 8.290 nan 0.000 0.554 139 Q N 0.190 119.892 119.800 -0.163 0.000 2.050 139 Q HA -0.052 4.287 4.340 -0.002 0.000 0.202 139 Q C 3.045 178.927 176.000 -0.197 0.000 0.980 139 Q CA 1.317 57.020 55.803 -0.167 0.000 0.840 139 Q CB -0.299 28.383 28.738 -0.094 0.000 0.898 139 Q HN 0.485 nan 8.270 nan 0.000 0.424 140 A N 0.881 123.597 122.820 -0.174 0.000 1.902 140 A HA -0.166 4.153 4.320 -0.002 0.000 0.217 140 A C 2.090 179.575 177.584 -0.165 0.000 1.181 140 A CA 1.125 53.059 52.037 -0.172 0.000 0.623 140 A CB -0.682 18.235 19.000 -0.138 0.000 0.818 140 A HN 0.273 nan 8.150 nan 0.000 0.443 141 L N -0.834 120.297 121.223 -0.154 0.000 2.017 141 L HA -0.198 4.140 4.340 -0.002 0.000 0.208 141 L C 3.143 179.909 176.870 -0.174 0.000 1.073 141 L CA 1.156 55.907 54.840 -0.149 0.000 0.745 141 L CB -0.550 41.427 42.059 -0.136 0.000 0.894 141 L HN 0.436 nan 8.230 nan 0.000 0.432 142 A N 0.184 122.885 122.820 -0.198 0.000 1.908 142 A HA -0.204 4.115 4.320 -0.002 0.000 0.218 142 A C 2.206 179.651 177.584 -0.232 0.000 1.181 142 A CA 1.696 53.597 52.037 -0.227 0.000 0.627 142 A CB -0.737 18.108 19.000 -0.260 0.000 0.818 142 A HN 0.369 nan 8.150 nan 0.000 0.445 143 I N -1.228 119.197 120.570 -0.242 0.000 2.226 143 I HA -0.246 3.923 4.170 -0.002 0.000 0.245 143 I C 2.719 178.732 176.117 -0.172 0.000 1.100 143 I CA 1.680 62.843 61.300 -0.230 0.000 1.374 143 I CB -0.295 37.536 38.000 -0.283 0.000 1.057 143 I HN 0.353 nan 8.210 nan 0.000 0.413 144 R N 1.166 121.567 120.500 -0.166 0.000 2.081 144 R HA -0.074 4.265 4.340 -0.002 0.000 0.235 144 R C 1.463 177.676 176.300 -0.145 0.000 1.131 144 R CA 1.133 57.146 56.100 -0.145 0.000 0.960 144 R CB -0.477 29.745 30.300 -0.130 0.000 0.856 144 R HN 0.400 nan 8.270 nan 0.000 0.436 148 L N -0.194 120.934 121.223 -0.159 0.000 2.141 148 L HA 0.159 4.497 4.340 -0.002 0.000 0.209 148 L C 1.926 178.718 176.870 -0.129 0.000 1.094 148 L CA 2.632 57.360 54.840 -0.186 0.000 0.763 148 L CB -0.832 41.133 42.059 -0.158 0.000 0.908 148 L HN 0.497 nan 8.230 nan 0.000 0.437 149 F N 0.505 120.288 119.950 -0.279 0.000 2.102 149 F HA -0.229 4.296 4.527 -0.002 0.000 0.298 149 F C 2.228 177.872 175.800 -0.261 0.000 1.105 149 F CA 1.987 59.777 58.000 -0.349 0.000 1.239 149 F CB -0.489 38.270 39.000 -0.400 0.000 0.991 149 F HN 0.200 nan 8.300 nan 0.000 0.474 150 D N 0.437 120.690 120.400 -0.246 0.000 2.117 150 D HA -0.164 4.475 4.640 -0.002 0.000 0.197 150 D C 2.504 178.670 176.300 -0.224 0.000 0.987 150 D CA 1.444 55.269 54.000 -0.291 0.000 0.829 150 D CB -0.428 40.324 40.800 -0.081 0.000 0.961 150 D HN 0.331 nan 8.370 nan 0.000 0.460 151 L N 0.601 121.733 121.223 -0.151 0.000 2.046 151 L HA -0.169 4.169 4.340 -0.002 0.000 0.208 151 L C 2.544 179.455 176.870 0.069 0.000 1.077 151 L CA 1.130 55.969 54.840 -0.003 0.000 0.747 151 L CB -0.471 41.455 42.059 -0.223 0.000 0.896 151 L HN 0.017 nan 8.230 nan 0.000 0.432 152 T N -0.536 113.977 114.554 -0.068 0.000 2.812 152 T HA -0.151 4.198 4.350 -0.002 0.000 0.264 152 T C 1.853 176.551 174.700 -0.004 0.000 1.042 152 T CA 1.396 63.499 62.100 0.005 0.000 1.140 152 T CB -0.173 68.681 68.868 -0.023 0.000 0.870 152 T HN 0.451 nan 8.240 nan 0.000 0.445 153 R N 0.846 121.212 120.500 -0.222 0.000 2.153 153 R HA 0.160 4.499 4.340 -0.002 0.000 0.218 153 R C 2.130 178.456 176.300 0.044 0.000 1.072 153 R CA 0.981 56.989 56.100 -0.154 0.000 0.990 153 R CB -0.632 29.293 30.300 -0.625 0.000 0.889 153 R HN 0.327 nan 8.270 nan 0.000 0.452 154 I N 0.070 120.567 120.570 -0.122 0.000 2.333 154 I HA -0.099 4.070 4.170 -0.002 0.000 0.246 154 I C 1.161 177.000 176.117 -0.464 0.000 1.106 154 I CA 1.218 62.286 61.300 -0.388 0.000 1.411 154 I CB 0.060 37.563 38.000 -0.828 0.000 1.082 154 I HN 0.058 nan 8.210 nan 0.000 0.420 155 F N 0.069 120.014 119.950 -0.008 0.000 2.704 155 F HA 0.367 4.893 4.527 -0.002 0.000 0.304 155 F C 1.068 176.859 175.800 -0.016 0.000 1.094 155 F CA -0.317 57.689 58.000 0.010 0.000 1.275 155 F CB 0.372 39.445 39.000 0.122 0.000 1.073 155 F HN -0.144 nan 8.300 nan 0.000 0.586 156 G N -1.275 107.599 108.800 0.122 0.000 2.542 156 G HA2 0.435 4.394 3.960 -0.002 0.000 0.311 156 G HA3 0.435 4.394 3.960 -0.002 0.000 0.311 156 G C -1.483 173.455 174.900 0.063 0.000 1.298 156 G CA -0.545 44.596 45.100 0.067 0.000 0.973 156 G HN -0.146 nan 8.290 nan 0.000 0.487 157 Y N 1.640 122.030 120.300 0.150 0.000 2.683 157 Y HA 0.148 4.697 4.550 -0.002 0.000 0.340 157 Y C -1.188 174.803 175.900 0.151 0.000 1.245 157 Y CA -1.053 57.124 58.100 0.128 0.000 1.485 157 Y CB 0.145 38.619 38.460 0.023 0.000 1.328 157 Y HN 0.294 nan 8.280 nan 0.000 0.603 158 P HA -0.136 nan 4.420 nan 0.000 0.265 158 P C 0.370 177.795 177.300 0.207 0.000 1.187 158 P CA 0.237 63.560 63.100 0.371 0.000 0.766 158 P CB 0.505 32.479 31.700 0.457 0.000 0.820 159 Y N 3.619 123.977 120.300 0.097 0.000 2.069 159 Y HA -0.254 4.295 4.550 -0.002 0.000 0.278 159 Y C 2.078 177.916 175.900 -0.103 0.000 1.175 159 Y CA 1.877 59.909 58.100 -0.112 0.000 1.134 159 Y CB -0.717 37.475 38.460 -0.445 0.000 0.965 159 Y HN 0.187 nan 8.280 nan 0.000 0.498 160 L N 0.437 121.757 121.223 0.162 0.000 2.551 160 L HA -0.152 4.186 4.340 -0.002 0.000 0.228 160 L C 2.433 179.158 176.870 -0.241 0.000 1.153 160 L CA 1.000 55.905 54.840 0.108 0.000 0.851 160 L CB -0.501 41.761 42.059 0.338 0.000 0.959 160 L HN 0.224 nan 8.230 nan 0.000 0.451 161 K N 1.082 121.061 120.400 -0.703 0.000 2.063 161 K HA -0.201 4.117 4.320 -0.002 0.000 0.208 161 K C 0.314 176.474 176.600 -0.734 0.000 1.048 161 K CA 1.949 57.345 56.287 -1.484 0.000 0.928 161 K CB 0.169 31.827 32.500 -1.403 0.000 0.713 161 K HN 0.440 nan 8.250 nan 0.000 0.442 162 D N -1.581 118.522 120.400 -0.496 0.000 2.881 162 D HA 0.045 4.684 4.640 -0.002 0.000 0.325 162 D C -0.901 175.172 176.300 -0.378 0.000 1.621 162 D CA -0.490 53.298 54.000 -0.353 0.000 0.785 162 D CB -0.721 39.900 40.800 -0.297 0.000 1.233 162 D HN 0.062 nan 8.370 nan 0.000 0.447 163 N N 1.249 119.634 118.700 -0.524 0.000 2.716 163 N HA -0.137 4.602 4.740 -0.002 0.000 0.250 163 N C 1.205 176.065 175.510 -1.084 0.000 1.033 163 N CA 1.562 54.097 53.050 -0.859 0.000 0.727 163 N CB -1.464 36.831 38.487 -0.321 0.000 0.950 163 N HN 0.880 nan 8.380 nan 0.000 0.541 164 G N -1.957 106.196 108.800 -1.077 0.000 2.160 164 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.251 164 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.251 164 G C 1.100 175.884 174.900 -0.194 0.000 1.008 164 G CA 0.933 45.715 45.100 -0.530 0.000 0.724 164 G HN 1.011 nan 8.290 nan 0.000 0.514 165 A N -0.336 122.365 122.820 -0.199 0.000 2.014 165 A HA 0.496 4.815 4.320 -0.002 0.000 0.218 165 A C 1.938 179.505 177.584 -0.028 0.000 1.163 165 A CA 1.825 53.806 52.037 -0.093 0.000 0.652 165 A CB -0.145 18.791 19.000 -0.105 0.000 0.808 165 A HN 0.962 nan 8.150 nan 0.000 0.449 166 S N -0.711 114.984 115.700 -0.009 0.000 2.587 166 S HA 0.345 4.814 4.470 -0.002 0.000 0.260 166 S C 0.170 174.828 174.600 0.096 0.000 1.353 166 S CA -0.368 57.880 58.200 0.080 0.000 0.995 166 S CB 0.199 63.511 63.200 0.186 0.000 0.912 166 S HN 0.379 nan 8.310 nan 0.000 0.568 167 L N 1.970 123.262 121.223 0.114 0.000 2.360 167 L HA 0.292 4.630 4.340 -0.002 0.000 0.276 167 L C 1.324 178.274 176.870 0.134 0.000 1.121 167 L CA -0.396 54.510 54.840 0.110 0.000 0.845 167 L CB 0.050 42.168 42.059 0.099 0.000 1.143 167 L HN 0.831 nan 8.230 nan 0.000 0.452 168 G N 3.300 112.187 108.800 0.145 0.000 3.311 168 G HA2 0.478 4.436 3.960 -0.002 0.000 0.169 168 G HA3 0.478 4.436 3.960 -0.002 0.000 0.169 168 G C -0.024 174.981 174.900 0.176 0.000 1.852 168 G CA 0.426 45.626 45.100 0.168 0.000 1.010 168 G HN 0.508 nan 8.290 nan 0.000 0.530 169 V N -3.667 116.339 119.914 0.153 0.000 3.167 169 V HA 0.715 4.834 4.120 -0.002 0.000 0.310 169 V C -2.994 173.177 176.094 0.128 0.000 1.207 169 V CA -2.605 59.797 62.300 0.169 0.000 1.059 169 V CB 1.644 33.532 31.823 0.108 0.000 1.079 169 V HN 0.341 nan 8.190 nan 0.000 0.446 170 P HA 0.384 nan 4.420 nan 0.000 0.271 170 P C -0.502 176.851 177.300 0.088 0.000 1.220 170 P CA 0.265 63.405 63.100 0.066 0.000 0.768 170 P CB 0.191 31.875 31.700 -0.025 0.000 0.848 171 I N 3.585 124.186 120.570 0.053 0.000 2.337 171 I HA 0.117 4.286 4.170 -0.002 0.000 0.291 171 I C -0.097 176.036 176.117 0.027 0.000 1.046 171 I CA -0.201 61.123 61.300 0.039 0.000 1.324 171 I CB 0.607 38.621 38.000 0.023 0.000 1.409 171 I HN -0.010 nan 8.210 nan 0.000 0.494 172 V N 7.676 127.617 119.914 0.046 0.000 2.350 172 V HA 0.265 4.384 4.120 -0.002 0.000 0.285 172 V C 0.517 176.613 176.094 0.003 0.000 1.014 172 V CA -0.503 61.807 62.300 0.016 0.000 0.831 172 V CB 1.338 33.177 31.823 0.027 0.000 1.000 172 V HN 0.720 nan 8.190 nan 0.000 0.433 173 K N 2.226 122.618 120.400 -0.014 0.000 2.402 173 K HA 0.344 4.663 4.320 -0.002 0.000 0.203 173 K C 0.357 176.941 176.600 -0.026 0.000 1.077 173 K CA 0.029 56.302 56.287 -0.023 0.000 1.051 173 K CB 1.108 33.593 32.500 -0.024 0.000 0.907 173 K HN 0.717 nan 8.250 nan 0.000 0.554 174 E N 0.281 120.466 120.200 -0.025 0.000 2.518 174 E HA 0.398 4.747 4.350 -0.002 0.000 0.241 174 E C -0.686 175.898 176.600 -0.028 0.000 0.899 174 E CA -0.914 55.470 56.400 -0.026 0.000 0.888 174 E CB 1.283 30.968 29.700 -0.024 0.000 1.426 174 E HN -0.094 nan 8.360 nan 0.000 0.401 175 L N 1.296 122.502 121.223 -0.027 0.000 2.292 175 L HA 0.308 4.647 4.340 -0.002 0.000 0.284 175 L C -0.030 176.820 176.870 -0.033 0.000 1.065 175 L CA -0.557 54.266 54.840 -0.028 0.000 0.806 175 L CB 1.378 43.422 42.059 -0.024 0.000 1.175 175 L HN 0.368 nan 8.230 nan 0.000 0.431 176 S N 1.197 116.873 115.700 -0.039 0.000 2.576 176 S HA 0.367 4.836 4.470 -0.002 0.000 0.276 176 S C 0.319 174.897 174.600 -0.037 0.000 1.339 176 S CA -0.528 57.644 58.200 -0.046 0.000 1.039 176 S CB 1.092 64.256 63.200 -0.060 0.000 0.902 176 S HN 0.787 nan 8.310 nan 0.000 0.516 177 T N -1.399 113.134 114.554 -0.036 0.000 2.858 177 T HA 0.475 4.824 4.350 -0.002 0.000 0.285 177 T C 1.375 176.056 174.700 -0.031 0.000 1.052 177 T CA -0.877 61.205 62.100 -0.030 0.000 1.009 177 T CB 0.376 69.229 68.868 -0.026 0.000 1.241 177 T HN 0.528 nan 8.240 nan 0.000 0.542 178 I N -1.725 118.829 120.570 -0.026 0.000 2.657 178 I HA 0.034 4.203 4.170 -0.002 0.000 0.261 178 I C 1.409 177.509 176.117 -0.027 0.000 1.212 178 I CA 1.741 63.026 61.300 -0.026 0.000 1.453 178 I CB -0.438 37.549 38.000 -0.021 0.000 1.092 178 I HN 0.556 nan 8.210 nan 0.000 0.452 179 D N 1.105 121.489 120.400 -0.027 0.000 2.339 179 D HA 0.055 4.694 4.640 -0.002 0.000 0.217 179 D C 0.388 176.670 176.300 -0.031 0.000 1.050 179 D CA 0.163 54.147 54.000 -0.026 0.000 0.856 179 D CB 0.226 41.013 40.800 -0.023 0.000 0.922 179 D HN 0.279 nan 8.370 nan 0.000 0.518 180 S N 0.598 116.275 115.700 -0.037 0.000 2.430 180 S HA 0.233 4.702 4.470 -0.002 0.000 0.282 180 S C 0.248 174.818 174.600 -0.049 0.000 1.186 180 S CA -0.151 58.021 58.200 -0.046 0.000 1.060 180 S CB 0.757 63.922 63.200 -0.059 0.000 0.966 180 S HN 0.052 nan 8.310 nan 0.000 0.501 181 K N 3.552 123.927 120.400 -0.043 0.000 3.146 181 K HA 0.268 4.587 4.320 -0.002 0.000 0.168 181 K C -2.708 173.871 176.600 -0.035 0.000 1.075 181 K CA -1.529 54.734 56.287 -0.040 0.000 0.843 181 K CB 1.013 33.494 32.500 -0.032 0.000 1.002 181 K HN 0.346 nan 8.250 nan 0.000 0.597 182 P HA 0.176 nan 4.420 nan 0.000 0.275 182 P C -0.549 176.744 177.300 -0.012 0.000 1.228 182 P CA -0.396 62.685 63.100 -0.031 0.000 0.786 182 P CB 1.421 33.091 31.700 -0.050 0.000 0.927 183 A N 3.574 126.395 122.820 0.001 0.000 2.271 183 A HA 0.414 4.732 4.320 -0.002 0.000 0.288 183 A C 0.311 177.917 177.584 0.037 0.000 1.094 183 A CA -0.756 51.290 52.037 0.016 0.000 0.828 183 A CB 0.251 19.259 19.000 0.013 0.000 1.091 183 A HN 0.475 nan 8.150 nan 0.000 0.493 184 R N 1.028 121.562 120.500 0.056 0.000 2.442 184 R HA 0.122 4.461 4.340 -0.002 0.000 0.291 184 R C -0.471 175.871 176.300 0.069 0.000 1.069 184 R CA 0.032 56.182 56.100 0.083 0.000 1.022 184 R CB 0.199 30.558 30.300 0.098 0.000 0.976 184 R HN 0.788 nan 8.270 nan 0.000 0.443 185 N N 0.064 118.809 118.700 0.074 0.000 2.347 185 N HA 0.070 4.809 4.740 -0.002 0.000 0.253 185 N C -0.089 175.474 175.510 0.089 0.000 1.274 185 N CA -0.130 52.963 53.050 0.071 0.000 0.941 185 N CB 0.565 39.092 38.487 0.068 0.000 1.200 185 N HN 0.547 nan 8.380 nan 0.000 0.514 186 T N -2.627 111.980 114.554 0.088 0.000 2.849 186 T HA 0.159 4.508 4.350 -0.002 0.000 0.284 186 T C 1.340 176.128 174.700 0.147 0.000 1.004 186 T CA -0.867 61.292 62.100 0.099 0.000 1.021 186 T CB 0.652 69.564 68.868 0.074 0.000 1.013 186 T HN 0.098 nan 8.240 nan 0.000 0.527 187 V N 1.849 121.864 119.914 0.167 0.000 2.332 187 V HA -0.183 3.935 4.120 -0.002 0.000 0.248 187 V C 3.080 179.404 176.094 0.384 0.000 1.055 187 V CA 2.425 64.893 62.300 0.279 0.000 1.038 187 V CB -1.668 30.309 31.823 0.258 0.000 0.651 187 V HN 1.092 nan 8.190 nan 0.000 0.450 188 A N -0.354 122.618 122.820 0.253 0.000 1.883 188 A HA -0.279 4.039 4.320 -0.002 0.000 0.217 188 A C 2.167 179.916 177.584 0.274 0.000 1.186 188 A CA 2.084 54.312 52.037 0.319 0.000 0.624 188 A CB -0.516 18.590 19.000 0.177 0.000 0.822 188 A HN 0.642 nan 8.150 nan 0.000 0.444 189 E N -0.902 119.408 120.200 0.184 0.000 2.110 189 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 189 E C 2.078 178.760 176.600 0.136 0.000 0.988 189 E CA 1.239 57.720 56.400 0.134 0.000 0.804 189 E CB -0.395 29.360 29.700 0.092 0.000 0.745 189 E HN 0.693 nan 8.360 nan 0.000 0.458 190 C N 0.243 119.642 119.300 0.166 0.000 2.429 190 C HA -0.144 4.315 4.460 -0.002 0.000 0.277 190 C C 2.407 177.451 174.990 0.089 0.000 1.262 190 C CA 0.471 59.557 59.018 0.113 0.000 1.733 190 C CB -0.972 26.835 27.740 0.113 0.000 2.010 190 C HN 0.449 nan 8.230 nan 0.000 0.483 191 Y N 1.383 121.732 120.300 0.082 0.000 2.224 191 Y HA -0.198 4.350 4.550 -0.002 0.000 0.289 191 Y C 2.768 178.653 175.900 -0.024 0.000 1.146 191 Y CA 2.044 60.160 58.100 0.026 0.000 1.182 191 Y CB -1.039 37.436 38.460 0.025 0.000 0.983 191 Y HN 0.309 nan 8.280 nan 0.000 0.524 192 T N -0.271 114.379 114.554 0.160 0.000 2.665 192 T HA -0.193 4.156 4.350 -0.002 0.000 0.268 192 T C 1.688 176.395 174.700 0.012 0.000 1.035 192 T CA 1.685 63.832 62.100 0.077 0.000 1.151 192 T CB -0.144 68.772 68.868 0.080 0.000 0.862 192 T HN 0.270 nan 8.240 nan 0.000 0.438 193 E N 0.683 120.882 120.200 -0.000 0.000 2.072 193 E HA 0.036 4.385 4.350 -0.002 0.000 0.190 193 E C 2.289 178.833 176.600 -0.093 0.000 0.982 193 E CA 0.609 56.985 56.400 -0.041 0.000 0.803 193 E CB -0.451 29.230 29.700 -0.033 0.000 0.755 193 E HN 0.516 nan 8.360 nan 0.000 0.453 194 I N 0.863 121.354 120.570 -0.132 0.000 2.127 194 I HA -0.276 3.893 4.170 -0.002 0.000 0.241 194 I C 2.438 178.407 176.117 -0.247 0.000 1.075 194 I CA 1.122 62.291 61.300 -0.219 0.000 1.334 194 I CB -0.268 37.533 38.000 -0.332 0.000 1.040 194 I HN 0.023 nan 8.210 nan 0.000 0.405 195 I N -0.344 120.089 120.570 -0.227 0.000 2.252 195 I HA -0.288 3.880 4.170 -0.002 0.000 0.245 195 I C 2.773 178.791 176.117 -0.166 0.000 1.102 195 I CA 1.323 62.465 61.300 -0.263 0.000 1.385 195 I CB -0.339 37.538 38.000 -0.205 0.000 1.064 195 I HN 0.228 nan 8.210 nan 0.000 0.414 196 S N 0.718 116.356 115.700 -0.103 0.000 2.359 196 S HA -0.236 4.233 4.470 -0.002 0.000 0.224 196 S C 1.737 176.278 174.600 -0.098 0.000 1.035 196 S CA 1.979 60.134 58.200 -0.075 0.000 1.018 196 S CB -0.280 62.891 63.200 -0.049 0.000 0.876 196 S HN 0.358 nan 8.310 nan 0.000 0.448 197 D N 1.122 121.451 120.400 -0.119 0.000 2.084 197 D HA -0.043 4.596 4.640 -0.002 0.000 0.194 197 D C 2.006 178.214 176.300 -0.153 0.000 0.990 197 D CA 1.095 55.017 54.000 -0.130 0.000 0.826 197 D CB -0.516 40.200 40.800 -0.139 0.000 0.971 197 D HN 0.376 nan 8.370 nan 0.000 0.453 198 L N 0.421 121.530 121.223 -0.190 0.000 2.056 198 L HA -0.145 4.193 4.340 -0.002 0.000 0.207 198 L C 2.450 179.217 176.870 -0.172 0.000 1.078 198 L CA 1.067 55.781 54.840 -0.211 0.000 0.749 198 L CB -0.241 41.649 42.059 -0.283 0.000 0.901 198 L HN -0.013 nan 8.230 nan 0.000 0.433 199 K N 0.047 120.358 120.400 -0.147 0.000 2.032 199 K HA -0.196 4.123 4.320 -0.002 0.000 0.209 199 K C 1.984 178.536 176.600 -0.080 0.000 1.048 199 K CA 1.540 57.775 56.287 -0.087 0.000 0.927 199 K CB 0.011 32.487 32.500 -0.040 0.000 0.712 199 K HN 0.268 nan 8.250 nan 0.000 0.441 200 N N 0.489 119.137 118.700 -0.086 0.000 2.166 200 N HA -0.154 4.585 4.740 -0.002 0.000 0.186 200 N C 1.871 177.319 175.510 -0.103 0.000 1.019 200 N CA 1.669 54.670 53.050 -0.082 0.000 0.856 200 N CB -0.325 38.114 38.487 -0.079 0.000 0.993 200 N HN 0.352 nan 8.380 nan 0.000 0.426 201 S N 0.327 115.950 115.700 -0.128 0.000 2.399 201 S HA -0.135 4.334 4.470 -0.002 0.000 0.231 201 S C 2.032 176.535 174.600 -0.162 0.000 1.022 201 S CA 1.801 59.910 58.200 -0.151 0.000 0.983 201 S CB -0.905 62.188 63.200 -0.177 0.000 0.803 201 S HN 0.492 nan 8.310 nan 0.000 0.480 202 T N -0.632 113.834 114.554 -0.147 0.000 3.035 202 T HA 0.101 4.450 4.350 -0.002 0.000 0.268 202 T C 1.383 176.001 174.700 -0.137 0.000 1.109 202 T CA 1.070 63.078 62.100 -0.154 0.000 1.119 202 T CB -0.435 68.371 68.868 -0.103 0.000 0.900 202 T HN 0.625 nan 8.240 nan 0.000 0.503 203 E N 0.115 120.251 120.200 -0.106 0.000 2.447 203 E HA 0.313 4.661 4.350 -0.002 0.000 0.195 203 E C 1.689 178.233 176.600 -0.094 0.000 1.028 203 E CA 0.097 56.446 56.400 -0.084 0.000 0.876 203 E CB 0.163 29.828 29.700 -0.059 0.000 0.885 203 E HN 0.461 nan 8.360 nan 0.000 0.500 204 L N -0.007 121.146 121.223 -0.116 0.000 2.547 204 L HA 0.209 4.547 4.340 -0.002 0.000 0.218 204 L C 0.611 177.399 176.870 -0.137 0.000 1.048 204 L CA -0.116 54.656 54.840 -0.113 0.000 0.859 204 L CB 0.321 42.314 42.059 -0.109 0.000 1.128 204 L HN 0.029 nan 8.230 nan 0.000 0.483 205 L N 0.604 121.721 121.223 -0.177 0.000 2.483 205 L HA 0.008 4.347 4.340 -0.002 0.000 0.276 205 L C 0.886 177.620 176.870 -0.227 0.000 1.213 205 L CA 0.185 54.901 54.840 -0.208 0.000 0.843 205 L CB 0.802 42.703 42.059 -0.263 0.000 1.107 205 L HN 0.065 nan 8.230 nan 0.000 0.487 206 S N 1.345 116.934 115.700 -0.185 0.000 2.576 206 S HA 0.201 4.670 4.470 -0.002 0.000 0.276 206 S C 1.131 175.557 174.600 -0.289 0.000 1.339 206 S CA -0.168 57.935 58.200 -0.161 0.000 1.039 206 S CB 1.295 64.457 63.200 -0.063 0.000 0.902 206 S HN 0.769 nan 8.310 nan 0.000 0.516 207 G N 2.486 111.118 108.800 -0.279 0.000 2.920 207 G HA2 0.082 4.041 3.960 -0.002 0.000 0.208 207 G HA3 0.082 4.041 3.960 -0.002 0.000 0.208 207 G C -0.040 174.998 174.900 0.230 0.000 1.159 207 G CA -0.225 44.694 45.100 -0.302 0.000 0.784 207 G HN 0.692 nan 8.290 nan 0.000 0.535 208 D N -0.090 120.401 120.400 0.152 0.000 2.423 208 D HA 0.089 4.728 4.640 -0.002 0.000 0.238 208 D C 0.192 176.662 176.300 0.283 0.000 1.142 208 D CA -0.528 53.610 54.000 0.230 0.000 0.884 208 D CB 0.773 41.663 40.800 0.150 0.000 1.199 208 D HN 0.054 nan 8.370 nan 0.000 0.438 209 F N 2.053 122.115 119.950 0.186 0.000 2.623 209 F HA 0.014 4.539 4.527 -0.002 0.000 0.383 209 F C 0.486 176.354 175.800 0.114 0.000 1.077 209 F CA 0.430 58.528 58.000 0.163 0.000 1.268 209 F CB 0.218 39.217 39.000 -0.002 0.000 1.053 209 F HN 0.091 nan 8.300 nan 0.000 0.571 210 N N 4.689 123.076 118.700 -0.523 0.000 2.701 210 N HA 0.095 4.834 4.740 -0.002 0.000 0.258 210 N C -1.624 173.614 175.510 -0.454 0.000 1.262 210 N CA -0.766 52.097 53.050 -0.313 0.000 0.780 210 N CB 0.664 39.066 38.487 -0.142 0.000 1.380 210 N HN 0.471 nan 8.380 nan 0.000 0.548 211 K N 1.444 121.593 120.400 -0.418 0.000 2.436 211 K HA 0.385 4.704 4.320 -0.002 0.000 0.282 211 K C 1.169 177.666 176.600 -0.172 0.000 1.044 211 K CA 1.431 57.548 56.287 -0.284 0.000 1.028 211 K CB -0.241 32.282 32.500 0.039 0.000 0.919 211 K HN 0.623 nan 8.250 nan 0.000 0.474 212 G N 3.160 111.880 108.800 -0.134 0.000 2.168 212 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.263 212 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.263 212 G C -0.340 174.435 174.900 -0.210 0.000 0.977 212 G CA 0.784 45.805 45.100 -0.132 0.000 0.659 212 G HN 0.573 nan 8.290 nan 0.000 0.533 213 K N -0.658 119.645 120.400 -0.161 0.000 2.395 213 K HA 0.648 4.967 4.320 -0.002 0.000 0.247 213 K C 0.011 176.532 176.600 -0.131 0.000 0.973 213 K CA -1.058 55.055 56.287 -0.290 0.000 0.828 213 K CB 2.735 35.028 32.500 -0.346 0.000 1.272 213 K HN 0.006 nan 8.250 nan 0.000 0.439 214 V N 3.085 122.792 119.914 -0.345 0.000 2.555 214 V HA 0.029 4.148 4.120 -0.002 0.000 0.286 214 V C 0.157 176.079 176.094 -0.287 0.000 1.044 214 V CA -0.240 61.737 62.300 -0.539 0.000 1.026 214 V CB 0.313 31.737 31.823 -0.665 0.000 0.981 214 V HN 0.880 nan 8.190 nan 0.000 0.480 215 N N 4.290 122.833 118.700 -0.262 0.000 2.890 215 N HA 0.348 5.087 4.740 -0.002 0.000 0.317 215 N C 0.806 176.090 175.510 -0.377 0.000 1.355 215 N CA -1.018 51.870 53.050 -0.271 0.000 0.803 215 N CB 0.927 39.297 38.487 -0.195 0.000 1.465 215 N HN 0.322 nan 8.380 nan 0.000 0.591 216 R N -0.502 119.641 120.500 -0.596 0.000 2.091 216 R HA -0.068 4.270 4.340 -0.002 0.000 0.238 216 R C 1.182 177.162 176.300 -0.534 0.000 1.136 216 R CA 2.043 57.717 56.100 -0.711 0.000 0.959 216 R CB -0.301 29.329 30.300 -1.116 0.000 0.856 216 R HN 0.750 nan 8.270 nan 0.000 0.437 217 W N -0.071 121.163 121.300 -0.110 0.000 2.418 217 W HA 0.056 4.714 4.660 -0.002 0.000 0.292 217 W C 2.455 178.879 176.519 -0.159 0.000 1.213 217 W CA 0.216 57.474 57.345 -0.144 0.000 1.283 217 W CB -0.332 29.003 29.460 -0.209 0.000 1.119 217 W HN 0.176 nan 8.180 nan 0.000 0.542 218 A N 1.356 124.163 122.820 -0.022 0.000 1.865 218 A HA 0.044 4.363 4.320 -0.002 0.000 0.217 218 A C 1.728 179.254 177.584 -0.097 0.000 1.191 218 A CA 1.636 53.641 52.037 -0.054 0.000 0.623 218 A CB -1.383 17.566 19.000 -0.084 0.000 0.826 218 A HN 0.166 nan 8.150 nan 0.000 0.444 222 L N 2.412 123.588 121.223 -0.078 0.000 2.046 222 L HA 0.212 4.551 4.340 -0.002 0.000 0.208 222 L C 2.085 178.790 176.870 -0.275 0.000 1.077 222 L CA 1.787 56.533 54.840 -0.157 0.000 0.747 222 L CB -0.801 41.148 42.059 -0.184 0.000 0.896 222 L HN 0.355 nan 8.230 nan 0.000 0.432 223 L N -0.514 120.555 121.223 -0.256 0.000 2.083 223 L HA -0.166 4.173 4.340 -0.002 0.000 0.209 223 L C 2.773 179.485 176.870 -0.263 0.000 1.083 223 L CA 2.153 56.777 54.840 -0.359 0.000 0.752 223 L CB -1.125 40.758 42.059 -0.292 0.000 0.899 223 L HN 0.613 nan 8.230 nan 0.000 0.433 224 S N -0.623 115.046 115.700 -0.053 0.000 2.383 224 S HA -0.288 4.180 4.470 -0.002 0.000 0.229 224 S C 2.267 176.909 174.600 0.069 0.000 1.030 224 S CA 1.272 59.522 58.200 0.082 0.000 1.002 224 S CB -0.735 62.501 63.200 0.060 0.000 0.829 224 S HN 0.602 nan 8.310 nan 0.000 0.467 225 R N 0.699 121.195 120.500 -0.006 0.000 2.073 225 R HA -0.047 4.292 4.340 -0.002 0.000 0.234 225 R C 2.191 178.460 176.300 -0.051 0.000 1.134 225 R CA 1.763 57.896 56.100 0.055 0.000 0.952 225 R CB -0.666 29.655 30.300 0.034 0.000 0.850 225 R HN 0.434 nan 8.270 nan 0.000 0.433 226 V N 0.447 120.108 119.914 -0.422 0.000 2.343 226 V HA -0.255 3.863 4.120 -0.002 0.000 0.247 226 V C 2.019 178.057 176.094 -0.094 0.000 1.051 226 V CA 1.668 63.620 62.300 -0.579 0.000 1.036 226 V CB -0.718 30.561 31.823 -0.906 0.000 0.654 226 V HN 0.319 nan 8.190 nan 0.000 0.451 227 Y N 0.022 120.271 120.300 -0.085 0.000 2.207 227 Y HA -0.174 4.375 4.550 -0.002 0.000 0.287 227 Y C 2.269 178.122 175.900 -0.079 0.000 1.156 227 Y CA 1.120 59.173 58.100 -0.080 0.000 1.182 227 Y CB -0.753 37.653 38.460 -0.089 0.000 0.979 227 Y HN 0.162 nan 8.280 nan 0.000 0.521 228 L N -1.969 119.377 121.223 0.204 0.000 2.017 228 L HA -0.271 4.068 4.340 -0.002 0.000 0.208 228 L C 2.134 179.142 176.870 0.231 0.000 1.073 228 L CA 1.368 56.326 54.840 0.198 0.000 0.745 228 L CB -0.827 41.438 42.059 0.343 0.000 0.894 228 L HN 0.166 nan 8.230 nan 0.000 0.432 229 Y N 0.166 120.564 120.300 0.164 0.000 2.256 229 Y HA -0.263 4.286 4.550 -0.002 0.000 0.288 229 Y C 2.576 178.518 175.900 0.070 0.000 1.155 229 Y CA 1.318 59.564 58.100 0.245 0.000 1.203 229 Y CB -0.381 38.368 38.460 0.481 0.000 0.980 229 Y HN 0.112 nan 8.280 nan 0.000 0.530 230 K N -0.502 119.910 120.400 0.021 0.000 2.459 230 K HA 0.094 4.413 4.320 -0.002 0.000 0.193 230 K C 1.198 177.619 176.600 -0.299 0.000 1.030 230 K CA 0.725 56.715 56.287 -0.496 0.000 1.026 230 K CB -0.158 31.950 32.500 -0.653 0.000 0.809 230 K HN 0.392 nan 8.250 nan 0.000 0.504 231 G N 1.554 110.180 108.800 -0.289 0.000 2.143 231 G HA2 -0.249 3.709 3.960 -0.002 0.000 0.248 231 G HA3 -0.249 3.709 3.960 -0.002 0.000 0.248 231 G C -0.496 173.980 174.900 -0.706 0.000 0.991 231 G CA 0.223 44.979 45.100 -0.574 0.000 0.689 231 G HN 0.502 nan 8.290 nan 0.000 0.522 232 E N 0.198 120.092 120.200 -0.510 0.000 2.028 232 E HA 0.356 4.704 4.350 -0.002 0.000 0.275 232 E C 0.660 177.057 176.600 -0.338 0.000 1.171 232 E CA -0.665 55.536 56.400 -0.332 0.000 1.186 232 E CB 0.046 29.629 29.700 -0.195 0.000 1.256 232 E HN 0.550 nan 8.360 nan 0.000 0.474 233 Y N 0.952 121.238 120.300 -0.023 0.000 2.242 233 Y HA -0.186 4.363 4.550 -0.002 0.000 0.291 233 Y C 2.057 177.921 175.900 -0.060 0.000 1.137 233 Y CA 0.753 58.845 58.100 -0.014 0.000 1.181 233 Y CB -0.156 38.312 38.460 0.013 0.000 0.989 233 Y HN 0.349 nan 8.280 nan 0.000 0.527 234 N N 0.538 119.267 118.700 0.048 0.000 2.069 234 N HA -0.173 4.566 4.740 -0.002 0.000 0.191 234 N C 1.597 177.030 175.510 -0.129 0.000 1.031 234 N CA 1.712 54.744 53.050 -0.029 0.000 0.852 234 N CB -0.361 38.101 38.487 -0.042 0.000 1.018 234 N HN 0.435 nan 8.380 nan 0.000 0.423 235 E N 1.028 121.047 120.200 -0.302 0.000 2.072 235 E HA 0.049 4.398 4.350 -0.002 0.000 0.190 235 E C 2.051 178.422 176.600 -0.381 0.000 0.982 235 E CA 0.969 57.028 56.400 -0.567 0.000 0.803 235 E CB -0.339 28.572 29.700 -1.315 0.000 0.755 235 E HN 0.346 nan 8.360 nan 0.000 0.453 236 A N 0.902 123.605 122.820 -0.196 0.000 1.892 236 A HA -0.207 4.111 4.320 -0.002 0.000 0.218 236 A C 2.174 179.778 177.584 0.032 0.000 1.188 236 A CA 1.546 53.629 52.037 0.077 0.000 0.631 236 A CB -0.741 18.343 19.000 0.141 0.000 0.822 236 A HN 0.278 nan 8.150 nan 0.000 0.447 237 L N -0.097 121.127 121.223 0.002 0.000 2.027 237 L HA -0.021 4.317 4.340 -0.002 0.000 0.206 237 L C 1.498 178.335 176.870 -0.054 0.000 1.074 237 L CA 1.862 56.684 54.840 -0.029 0.000 0.745 237 L CB -1.065 40.991 42.059 -0.004 0.000 0.898 237 L HN 0.340 nan 8.230 nan 0.000 0.433 241 E N 0.946 121.018 120.200 -0.213 0.000 2.077 241 E HA -0.158 4.191 4.350 -0.002 0.000 0.193 241 E C 1.276 177.818 176.600 -0.097 0.000 0.989 241 E CA 1.323 57.607 56.400 -0.193 0.000 0.800 241 E CB -0.126 29.519 29.700 -0.092 0.000 0.746 241 E HN 0.569 nan 8.360 nan 0.000 0.452 242 N N 0.716 119.391 118.700 -0.042 0.000 2.270 242 N HA -0.076 4.663 4.740 -0.002 0.000 0.181 242 N C 1.700 177.218 175.510 0.014 0.000 1.016 242 N CA 1.015 54.069 53.050 0.007 0.000 0.870 242 N CB -0.223 38.302 38.487 0.064 0.000 0.979 242 N HN 0.099 nan 8.380 nan 0.000 0.431 243 A N 1.327 124.163 122.820 0.027 0.000 1.908 243 A HA -0.092 4.227 4.320 -0.002 0.000 0.218 243 A C 2.306 179.812 177.584 -0.131 0.000 1.181 243 A CA 0.988 53.065 52.037 0.067 0.000 0.627 243 A CB -0.654 18.373 19.000 0.045 0.000 0.818 243 A HN 0.195 nan 8.150 nan 0.000 0.445 244 I N -0.707 119.761 120.570 -0.170 0.000 2.163 244 I HA -0.262 3.906 4.170 -0.002 0.000 0.240 244 I C 2.523 178.510 176.117 -0.217 0.000 1.081 244 I CA 1.681 62.861 61.300 -0.199 0.000 1.353 244 I CB -0.282 37.543 38.000 -0.292 0.000 1.054 244 I HN 0.252 nan 8.210 nan 0.000 0.407 245 K N 0.689 120.973 120.400 -0.193 0.000 2.032 245 K HA -0.136 4.183 4.320 -0.002 0.000 0.209 245 K C 2.168 178.561 176.600 -0.345 0.000 1.048 245 K CA 1.590 57.769 56.287 -0.181 0.000 0.927 245 K CB -0.537 31.901 32.500 -0.104 0.000 0.712 245 K HN 0.458 nan 8.250 nan 0.000 0.441 246 G N 0.844 109.273 108.800 -0.617 0.000 2.404 246 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.215 246 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.215 246 G C 1.615 175.520 174.900 -1.658 0.000 1.174 246 G CA 0.898 45.169 45.100 -1.382 0.000 0.780 246 G HN 0.358 nan 8.290 nan 0.000 0.537 247 A N 0.959 122.884 122.820 -1.491 0.000 1.902 247 A HA -0.027 4.291 4.320 -0.002 0.000 0.217 247 A C 2.171 179.622 177.584 -0.221 0.000 1.181 247 A CA 1.945 53.456 52.037 -0.877 0.000 0.623 247 A CB -0.408 18.254 19.000 -0.563 0.000 0.818 247 A HN 0.459 nan 8.150 nan 0.000 0.443 248 E N -0.192 119.884 120.200 -0.207 0.000 2.106 248 E HA -0.158 4.191 4.350 -0.002 0.000 0.192 248 E C 1.984 178.546 176.600 -0.064 0.000 0.984 248 E CA 1.095 57.462 56.400 -0.054 0.000 0.806 248 E CB -0.149 29.541 29.700 -0.016 0.000 0.750 248 E HN 0.556 nan 8.360 nan 0.000 0.458 249 K N 0.731 121.052 120.400 -0.132 0.000 2.152 249 K HA -0.189 4.130 4.320 -0.002 0.000 0.206 249 K C 1.959 178.548 176.600 -0.018 0.000 1.048 249 K CA 1.057 57.301 56.287 -0.071 0.000 0.933 249 K CB -0.009 32.444 32.500 -0.080 0.000 0.721 249 K HN -0.055 nan 8.250 nan 0.000 0.447 250 E N -0.507 119.690 120.200 -0.005 0.000 2.427 250 E HA -0.060 4.289 4.350 -0.002 0.000 0.196 250 E C 0.832 177.444 176.600 0.019 0.000 1.028 250 E CA 0.833 57.299 56.400 0.110 0.000 0.864 250 E CB 0.251 30.154 29.700 0.338 0.000 0.813 250 E HN 0.433 nan 8.360 nan 0.000 0.514 251 G N -1.244 107.557 108.800 0.000 0.000 2.184 251 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.206 251 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.206 251 G C -0.227 174.630 174.900 -0.071 0.000 0.995 251 G CA -0.022 45.041 45.100 -0.061 0.000 0.651 251 G HN 0.206 nan 8.290 nan 0.000 0.511 252 Y N 1.118 121.408 120.300 -0.017 0.000 2.397 252 Y HA 0.481 5.029 4.550 -0.002 0.000 0.335 252 Y C 0.811 176.683 175.900 -0.047 0.000 1.213 252 Y CA 0.770 58.857 58.100 -0.022 0.000 1.391 252 Y CB 1.173 39.624 38.460 -0.015 0.000 1.293 252 Y HN 0.699 nan 8.280 nan 0.000 0.557 253 A N 2.544 125.419 122.820 0.091 0.000 2.574 253 A HA 0.533 4.852 4.320 -0.002 0.000 0.297 253 A C -1.312 176.232 177.584 -0.067 0.000 1.062 253 A CA -0.976 51.077 52.037 0.027 0.000 0.686 253 A CB 0.844 19.861 19.000 0.027 0.000 1.285 253 A HN 0.721 nan 8.150 nan 0.000 0.403 254 L N 2.315 123.482 121.223 -0.093 0.000 2.578 254 L HA -0.042 4.297 4.340 -0.002 0.000 0.279 254 L C 0.057 176.910 176.870 -0.028 0.000 1.227 254 L CA -0.032 54.712 54.840 -0.159 0.000 0.900 254 L CB 0.213 42.153 42.059 -0.198 0.000 1.144 254 L HN 0.653 nan 8.230 nan 0.000 0.496 255 W N 3.030 124.318 121.300 -0.021 0.000 2.295 255 W HA 0.009 4.667 4.660 -0.003 0.000 0.335 255 W C 1.032 177.579 176.519 0.048 0.000 1.351 255 W CA -0.692 56.645 57.345 -0.013 0.000 1.273 255 W CB -0.358 29.053 29.460 -0.081 0.000 1.214 255 W HN 0.526 nan 8.180 nan 0.000 0.563 256 T N -0.290 114.416 114.554 0.253 0.000 2.795 256 T HA -0.091 4.257 4.350 -0.002 0.000 0.314 256 T C 1.475 176.282 174.700 0.178 0.000 1.069 256 T CA -0.157 62.036 62.100 0.155 0.000 1.071 256 T CB 0.902 69.830 68.868 0.099 0.000 0.988 256 T HN 0.517 nan 8.240 nan 0.000 0.543 257 N N 0.597 119.361 118.700 0.106 0.000 2.094 257 N HA -0.245 4.494 4.740 -0.002 0.000 0.191 257 N C 1.742 177.317 175.510 0.108 0.000 1.023 257 N CA 2.128 55.229 53.050 0.084 0.000 0.857 257 N CB -0.217 38.290 38.487 0.033 0.000 1.013 257 N HN 0.882 nan 8.380 nan 0.000 0.426 258 E N 0.260 120.509 120.200 0.082 0.000 2.110 258 E HA -0.159 4.190 4.350 -0.002 0.000 0.193 258 E C 1.587 178.225 176.600 0.063 0.000 0.988 258 E CA 1.084 57.523 56.400 0.065 0.000 0.804 258 E CB 0.070 29.796 29.700 0.043 0.000 0.745 258 E HN 0.482 nan 8.360 nan 0.000 0.458 259 E N -0.694 119.545 120.200 0.064 0.000 2.152 259 E HA -0.170 4.179 4.350 -0.002 0.000 0.192 259 E C 1.667 178.225 176.600 -0.070 0.000 0.983 259 E CA 0.583 56.969 56.400 -0.023 0.000 0.818 259 E CB -0.145 29.539 29.700 -0.027 0.000 0.758 259 E HN 0.338 nan 8.360 nan 0.000 0.467 260 Y N 1.603 121.874 120.300 -0.048 0.000 2.114 260 Y HA -0.187 4.362 4.550 -0.002 0.000 0.282 260 Y C -0.873 175.067 175.900 0.066 0.000 1.165 260 Y CA 1.884 59.979 58.100 -0.009 0.000 1.148 260 Y CB -0.809 37.747 38.460 0.159 0.000 0.972 260 Y HN 0.090 nan 8.280 nan 0.000 0.504 261 P HA -0.121 nan 4.420 nan 0.000 0.220 261 P C 1.083 178.458 177.300 0.126 0.000 1.148 261 P CA 2.573 65.811 63.100 0.230 0.000 0.803 261 P CB -0.139 31.660 31.700 0.165 0.000 0.782 262 T N -5.900 108.649 114.554 -0.009 0.000 3.040 262 T HA 0.433 4.782 4.350 -0.002 0.000 0.266 262 T C 1.640 176.198 174.700 -0.237 0.000 1.005 262 T CA 0.337 62.400 62.100 -0.060 0.000 0.906 262 T CB -0.471 68.365 68.868 -0.055 0.000 1.082 262 T HN -0.072 nan 8.240 nan 0.000 0.531 263 A N 0.964 123.423 122.820 -0.602 0.000 2.019 263 A HA 0.085 4.404 4.320 -0.002 0.000 0.219 263 A C 1.785 178.754 177.584 -1.025 0.000 1.164 263 A CA 0.887 52.273 52.037 -1.086 0.000 0.644 263 A CB -1.251 16.375 19.000 -2.290 0.000 0.805 263 A HN 0.728 nan 8.150 nan 0.000 0.449 264 W N -0.246 120.564 121.300 -0.817 0.000 2.364 264 W HA -0.017 4.642 4.660 -0.002 0.000 0.281 264 W C 2.185 178.574 176.519 -0.216 0.000 1.219 264 W CA 1.006 58.081 57.345 -0.449 0.000 1.220 264 W CB -0.396 28.841 29.460 -0.372 0.000 1.127 264 W HN 0.376 nan 8.180 nan 0.000 0.556 265 G N -0.721 108.075 108.800 -0.007 0.000 3.088 265 G HA2 -0.032 3.926 3.960 -0.002 0.000 0.217 265 G HA3 -0.032 3.926 3.960 -0.002 0.000 0.217 265 G C 0.528 175.419 174.900 -0.014 0.000 1.159 265 G CA -0.375 44.730 45.100 0.009 0.000 0.760 265 G HN -0.050 nan 8.290 nan 0.000 0.550 266 N N 1.185 119.848 118.700 -0.062 0.000 2.307 266 N HA 0.112 4.851 4.740 -0.002 0.000 0.230 266 N C -1.038 174.489 175.510 0.028 0.000 1.297 266 N CA 0.279 53.310 53.050 -0.031 0.000 0.884 266 N CB 0.789 39.244 38.487 -0.053 0.000 1.115 266 N HN -0.070 nan 8.380 nan 0.000 0.436 267 D N -0.102 120.320 120.400 0.036 0.000 2.461 267 D HA 0.402 5.041 4.640 -0.002 0.000 0.240 267 D C -0.722 175.623 176.300 0.074 0.000 1.094 267 D CA -0.446 53.594 54.000 0.066 0.000 0.868 267 D CB 0.647 41.477 40.800 0.050 0.000 1.062 267 D HN 0.516 nan 8.370 nan 0.000 0.530 268 A N 2.532 125.434 122.820 0.136 0.000 2.445 268 A HA 0.563 4.882 4.320 -0.002 0.000 0.242 268 A C 0.471 178.090 177.584 0.058 0.000 1.075 268 A CA -0.081 52.031 52.037 0.124 0.000 0.777 268 A CB 0.339 19.509 19.000 0.282 0.000 1.013 268 A HN 0.559 nan 8.150 nan 0.000 0.493 269 S N -0.108 115.403 115.700 -0.315 0.000 2.720 269 S HA 0.686 5.155 4.470 -0.002 0.000 0.287 269 S C 0.882 174.695 174.600 -1.313 0.000 1.168 269 S CA -0.058 57.774 58.200 -0.615 0.000 0.832 269 S CB 1.089 64.140 63.200 -0.249 0.000 1.166 269 S HN 1.794 nan 8.310 nan 0.000 0.493 270 A N 1.517 123.695 122.820 -1.070 0.000 1.908 270 A HA -0.040 4.279 4.320 -0.002 0.000 0.218 270 A C 2.303 179.593 177.584 -0.490 0.000 1.181 270 A CA 2.429 53.995 52.037 -0.784 0.000 0.627 270 A CB -1.656 17.217 19.000 -0.213 0.000 0.818 270 A HN 1.535 nan 8.150 nan 0.000 0.445 271 S N -0.551 114.947 115.700 -0.337 0.000 2.453 271 S HA -0.012 4.456 4.470 -0.002 0.000 0.231 271 S C 0.523 174.990 174.600 -0.221 0.000 1.005 271 S CA 0.734 58.803 58.200 -0.219 0.000 0.949 271 S CB -0.162 62.954 63.200 -0.140 0.000 0.774 271 S HN 0.500 nan 8.310 nan 0.000 0.510 272 N N 1.773 120.303 118.700 -0.283 0.000 2.750 272 N HA 0.300 5.038 4.740 -0.002 0.000 0.253 272 N C -2.735 172.627 175.510 -0.247 0.000 1.408 272 N CA -1.120 51.808 53.050 -0.202 0.000 0.780 272 N CB 1.721 40.139 38.487 -0.114 0.000 1.191 272 N HN 0.202 nan 8.380 nan 0.000 0.511 273 P HA 0.017 nan 4.420 nan 0.000 0.229 273 P C 1.135 178.474 177.300 0.064 0.000 1.160 273 P CA 0.920 63.845 63.100 -0.292 0.000 0.777 273 P CB 0.556 31.846 31.700 -0.684 0.000 0.814 274 G N 1.804 110.647 108.800 0.071 0.000 2.566 274 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.280 274 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.280 274 G C 0.638 175.523 174.900 -0.024 0.000 1.225 274 G CA 0.694 45.885 45.100 0.152 0.000 0.966 274 G HN 0.440 nan 8.290 nan 0.000 0.560 275 E N -1.044 118.890 120.200 -0.442 0.000 2.562 275 E HA 0.391 4.739 4.350 -0.002 0.000 0.214 275 E C 0.791 177.206 176.600 -0.307 0.000 0.979 275 E CA -0.423 55.710 56.400 -0.445 0.000 1.002 275 E CB 0.229 29.421 29.700 -0.846 0.000 1.048 275 E HN 0.594 nan 8.360 nan 0.000 0.488 276 I N 2.456 122.928 120.570 -0.164 0.000 2.436 276 I HA 0.027 4.196 4.170 -0.002 0.000 0.289 276 I C 0.945 177.124 176.117 0.103 0.000 1.083 276 I CA -0.129 61.154 61.300 -0.028 0.000 1.372 276 I CB 0.975 39.017 38.000 0.070 0.000 1.408 276 I HN 0.209 nan 8.210 nan 0.000 0.516 277 L N 6.414 127.635 121.223 -0.005 0.000 2.354 277 L HA 0.188 4.526 4.340 -0.002 0.000 0.212 277 L C 0.054 176.996 176.870 0.120 0.000 1.091 277 L CA 0.535 55.340 54.840 -0.058 0.000 0.828 277 L CB 0.068 42.044 42.059 -0.139 0.000 0.973 277 L HN 0.458 nan 8.230 nan 0.000 0.461 278 F N 0.951 120.874 119.950 -0.044 0.000 2.653 278 F HA 0.424 4.950 4.527 -0.002 0.000 0.327 278 F C -0.693 175.107 175.800 -0.000 0.000 1.195 278 F CA -1.325 56.648 58.000 -0.044 0.000 0.993 278 F CB 1.329 40.295 39.000 -0.055 0.000 1.259 278 F HN -0.169 nan 8.300 nan 0.000 0.478 279 E N 6.620 126.677 120.200 -0.238 0.000 2.176 279 E HA 0.455 4.804 4.350 -0.002 0.000 0.267 279 E C -1.080 175.251 176.600 -0.450 0.000 0.893 279 E CA -0.816 55.428 56.400 -0.259 0.000 0.761 279 E CB 1.223 30.903 29.700 -0.033 0.000 1.133 279 E HN 0.498 nan 8.360 nan 0.000 0.409 280 I N 4.843 125.184 120.570 -0.382 0.000 2.396 280 I HA 0.096 4.265 4.170 -0.002 0.000 0.289 280 I C -0.116 175.964 176.117 -0.062 0.000 1.056 280 I CA -0.333 60.839 61.300 -0.214 0.000 1.365 280 I CB 0.813 38.751 38.000 -0.104 0.000 1.407 280 I HN 0.342 nan 8.210 nan 0.000 0.509 281 V N 7.985 127.877 119.914 -0.038 0.000 2.364 281 V HA 0.288 4.407 4.120 -0.002 0.000 0.272 281 V C 0.278 176.386 176.094 0.022 0.000 1.036 281 V CA -0.653 61.649 62.300 0.003 0.000 0.880 281 V CB 0.785 32.606 31.823 -0.005 0.000 0.991 281 V HN 0.634 nan 8.190 nan 0.000 0.460 282 N N 5.335 124.056 118.700 0.036 0.000 2.399 282 N HA 0.703 5.442 4.740 -0.002 0.000 0.295 282 N C -0.910 174.619 175.510 0.032 0.000 1.048 282 N CA -0.399 52.672 53.050 0.035 0.000 0.886 282 N CB 2.521 41.032 38.487 0.039 0.000 1.185 282 N HN 0.483 nan 8.380 nan 0.000 0.487 283 L N 0.437 121.675 121.223 0.025 0.000 2.370 283 L HA 0.396 4.734 4.340 -0.002 0.000 0.266 283 L C 1.577 178.456 176.870 0.014 0.000 1.002 283 L CA -0.698 54.155 54.840 0.022 0.000 0.818 283 L CB 1.776 43.848 42.059 0.022 0.000 1.325 283 L HN 0.453 nan 8.230 nan 0.000 0.418 284 T N -0.842 113.720 114.554 0.013 0.000 2.721 284 T HA -0.182 4.167 4.350 -0.002 0.000 0.268 284 T C 1.417 176.119 174.700 0.004 0.000 1.038 284 T CA 2.371 64.474 62.100 0.006 0.000 1.145 284 T CB -0.254 68.618 68.868 0.006 0.000 0.858 284 T HN 0.860 nan 8.240 nan 0.000 0.459 285 T N -1.324 113.235 114.554 0.009 0.000 3.163 285 T HA 0.276 4.625 4.350 -0.002 0.000 0.252 285 T C 0.106 174.813 174.700 0.012 0.000 1.056 285 T CA -0.091 62.015 62.100 0.010 0.000 0.947 285 T CB 0.131 69.006 68.868 0.013 0.000 1.016 285 T HN 0.208 nan 8.240 nan 0.000 0.554 286 D N 0.906 121.313 120.400 0.012 0.000 3.118 286 D HA 0.201 4.839 4.640 -0.002 0.000 0.259 286 D C -1.117 175.190 176.300 0.013 0.000 1.292 286 D CA -0.280 53.730 54.000 0.015 0.000 0.784 286 D CB 0.716 41.528 40.800 0.021 0.000 1.413 286 D HN 0.169 nan 8.370 nan 0.000 0.583 287 S N 1.342 117.044 115.700 0.003 0.000 2.508 287 S HA 0.540 5.009 4.470 -0.002 0.000 0.284 287 S C -1.348 173.246 174.600 -0.010 0.000 1.192 287 S CA -1.216 56.980 58.200 -0.007 0.000 1.070 287 S CB 1.366 64.552 63.200 -0.024 0.000 1.004 287 S HN 0.248 nan 8.310 nan 0.000 0.493 288 P HA 0.225 nan 4.420 nan 0.000 0.241 288 P C 0.811 178.087 177.300 -0.040 0.000 1.191 288 P CA 0.671 63.761 63.100 -0.017 0.000 0.771 288 P CB -0.582 31.110 31.700 -0.014 0.000 0.929 289 G N 1.290 110.049 108.800 -0.068 0.000 2.728 289 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.294 289 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.294 289 G C 0.332 175.121 174.900 -0.185 0.000 1.342 289 G CA -0.175 44.855 45.100 -0.118 0.000 0.866 289 G HN 0.139 nan 8.290 nan 0.000 0.534 290 K N 0.171 120.392 120.400 -0.298 0.000 2.504 290 K HA 0.037 4.356 4.320 -0.002 0.000 0.195 290 K C 1.620 178.201 176.600 -0.033 0.000 1.036 290 K CA 1.211 57.153 56.287 -0.575 0.000 0.984 290 K CB 0.063 31.961 32.500 -1.004 0.000 0.788 290 K HN 0.577 nan 8.250 nan 0.000 0.488 291 E N 1.000 121.248 120.200 0.081 0.000 2.437 291 E HA -0.016 4.332 4.350 -0.002 0.000 0.189 291 E C 0.244 176.895 176.600 0.086 0.000 1.054 291 E CA -0.183 56.313 56.400 0.161 0.000 0.874 291 E CB 0.434 30.204 29.700 0.117 0.000 1.011 291 E HN 0.208 nan 8.360 nan 0.000 0.474 295 Y N 1.478 121.695 120.300 -0.138 0.000 2.397 295 Y HA 0.417 4.966 4.550 -0.002 0.000 0.292 295 Y C 2.537 178.353 175.900 -0.140 0.000 1.115 295 Y CA 1.007 58.999 58.100 -0.180 0.000 1.208 295 Y CB 0.127 38.449 38.460 -0.231 0.000 1.046 295 Y HN 0.139 nan 8.280 nan 0.000 0.552 296 L N -0.290 120.952 121.223 0.031 0.000 2.156 296 L HA -0.136 4.203 4.340 -0.002 0.000 0.208 296 L C 0.674 177.513 176.870 -0.053 0.000 1.095 296 L CA 0.934 55.783 54.840 0.015 0.000 0.770 296 L CB -0.283 41.772 42.059 -0.007 0.000 0.914 296 L HN 0.129 nan 8.230 nan 0.000 0.439 297 N N 0.300 118.959 118.700 -0.069 0.000 2.714 297 N HA 0.105 4.844 4.740 -0.002 0.000 0.298 297 N C -0.451 174.987 175.510 -0.119 0.000 1.298 297 N CA 0.098 53.163 53.050 0.026 0.000 1.007 297 N CB 0.857 39.401 38.487 0.095 0.000 1.318 297 N HN 0.045 nan 8.380 nan 0.000 0.516 298 S N 0.242 115.662 115.700 -0.466 0.000 2.535 298 S HA 0.160 4.628 4.470 -0.002 0.000 0.272 298 S C 0.083 174.080 174.600 -1.005 0.000 1.149 298 S CA -0.700 57.054 58.200 -0.742 0.000 0.888 298 S CB 0.473 63.344 63.200 -0.548 0.000 1.110 298 S HN 0.316 nan 8.310 nan 0.000 0.463 299 Y N 2.929 122.674 120.300 -0.925 0.000 2.546 299 Y HA 0.471 5.020 4.550 -0.002 0.000 0.287 299 Y C 1.027 176.703 175.900 -0.374 0.000 1.158 299 Y CA 0.224 57.940 58.100 -0.641 0.000 1.307 299 Y CB -0.463 37.793 38.460 -0.339 0.000 1.036 299 Y HN 0.522 nan 8.280 nan 0.000 0.532 300 N N 0.765 119.140 118.700 -0.541 0.000 2.322 300 N HA 0.184 4.922 4.740 -0.002 0.000 0.194 300 N C 0.864 176.012 175.510 -0.604 0.000 1.126 300 N CA 0.728 53.538 53.050 -0.401 0.000 0.845 300 N CB 0.739 39.006 38.487 -0.367 0.000 0.976 300 N HN 0.618 nan 8.380 nan 0.000 0.475 301 G N -0.595 107.712 108.800 -0.822 0.000 3.306 301 G HA2 0.098 4.057 3.960 -0.002 0.000 0.202 301 G HA3 0.098 4.057 3.960 -0.002 0.000 0.202 301 G C -0.118 174.221 174.900 -0.935 0.000 1.673 301 G CA 0.011 44.133 45.100 -1.630 0.000 0.776 301 G HN 0.095 nan 8.290 nan 0.000 0.740 302 Y N 1.225 121.240 120.300 -0.475 0.000 2.457 302 Y HA 0.226 4.774 4.550 -0.002 0.000 0.263 302 Y C 0.412 176.220 175.900 -0.154 0.000 1.164 302 Y CA -0.714 57.303 58.100 -0.137 0.000 1.274 302 Y CB -0.279 38.203 38.460 0.035 0.000 1.097 302 Y HN 0.475 nan 8.280 nan 0.000 0.523 303 D N 0.410 120.738 120.400 -0.120 0.000 2.686 303 D HA -0.230 4.408 4.640 -0.002 0.000 0.235 303 D C -0.199 176.116 176.300 0.024 0.000 1.160 303 D CA 1.071 55.016 54.000 -0.093 0.000 0.645 303 D CB -0.657 40.109 40.800 -0.056 0.000 1.039 303 D HN 0.378 nan 8.370 nan 0.000 0.423 307 I N 1.618 122.062 120.570 -0.210 0.000 2.720 307 I HA 0.574 4.743 4.170 -0.002 0.000 0.287 307 I C 0.723 176.819 176.117 -0.035 0.000 1.090 307 I CA 0.440 61.700 61.300 -0.068 0.000 1.384 307 I CB 1.029 39.103 38.000 0.123 0.000 1.420 307 I HN 0.966 nan 8.210 nan 0.000 0.575 308 T N 1.434 116.013 114.554 0.041 0.000 2.868 308 T HA 0.170 4.518 4.350 -0.002 0.000 0.292 308 T C 1.123 175.910 174.700 0.145 0.000 1.028 308 T CA -0.736 61.383 62.100 0.032 0.000 1.059 308 T CB 1.209 70.145 68.868 0.114 0.000 0.991 308 T HN 0.841 nan 8.240 nan 0.000 0.531 309 C N 1.436 120.797 119.300 0.101 0.000 2.413 309 C HA -0.110 4.349 4.460 -0.002 0.000 0.276 309 C C 3.316 178.429 174.990 0.204 0.000 1.248 309 C CA 1.295 60.417 59.018 0.173 0.000 1.742 309 C CB -1.694 26.119 27.740 0.121 0.000 2.017 309 C HN 1.097 nan 8.230 nan 0.000 0.481 310 S N 0.805 116.623 115.700 0.196 0.000 2.383 310 S HA -0.239 4.230 4.470 -0.002 0.000 0.229 310 S C 1.669 176.379 174.600 0.184 0.000 1.030 310 S CA 1.730 60.033 58.200 0.172 0.000 1.002 310 S CB -0.892 62.420 63.200 0.185 0.000 0.829 310 S HN 0.609 nan 8.310 nan 0.000 0.467 311 F N 1.476 121.499 119.950 0.122 0.000 2.163 311 F HA 0.032 4.558 4.527 -0.002 0.000 0.297 311 F C 2.278 178.167 175.800 0.147 0.000 1.094 311 F CA 0.873 58.942 58.000 0.115 0.000 1.290 311 F CB -0.732 38.333 39.000 0.108 0.000 1.017 311 F HN 0.196 nan 8.300 nan 0.000 0.483 312 Y N 1.650 121.965 120.300 0.026 0.000 2.114 312 Y HA -0.292 4.257 4.550 -0.003 0.000 0.282 312 Y C 2.432 178.269 175.900 -0.105 0.000 1.165 312 Y CA 2.294 60.364 58.100 -0.050 0.000 1.148 312 Y CB -0.952 37.555 38.460 0.078 0.000 0.972 312 Y HN 0.264 nan 8.280 nan 0.000 0.504 313 Q N -0.158 119.554 119.800 -0.146 0.000 2.084 313 Q HA -0.180 4.158 4.340 -0.002 0.000 0.202 313 Q C 2.473 178.342 176.000 -0.218 0.000 0.978 313 Q CA 1.734 57.404 55.803 -0.221 0.000 0.844 313 Q CB -0.406 28.284 28.738 -0.080 0.000 0.898 313 Q HN 0.660 nan 8.270 nan 0.000 0.426 314 L N 0.286 121.394 121.223 -0.191 0.000 2.012 314 L HA -0.208 4.131 4.340 -0.002 0.000 0.210 314 L C 2.207 178.911 176.870 -0.278 0.000 1.073 314 L CA 1.205 55.927 54.840 -0.197 0.000 0.748 314 L CB -0.213 41.755 42.059 -0.152 0.000 0.891 314 L HN 0.244 nan 8.230 nan 0.000 0.431 315 L N 0.937 121.891 121.223 -0.449 0.000 2.072 315 L HA -0.185 4.154 4.340 -0.002 0.000 0.205 315 L C 2.672 179.395 176.870 -0.245 0.000 1.079 315 L CA 2.232 56.837 54.840 -0.390 0.000 0.752 315 L CB -0.651 41.105 42.059 -0.506 0.000 0.906 315 L HN 0.463 nan 8.230 nan 0.000 0.436 316 K N -1.408 118.806 120.400 -0.310 0.000 2.487 316 K HA -0.072 4.246 4.320 -0.002 0.000 0.192 316 K C 1.980 178.464 176.600 -0.193 0.000 1.027 316 K CA 0.638 56.764 56.287 -0.268 0.000 1.054 316 K CB -0.134 32.093 32.500 -0.455 0.000 0.824 316 K HN 0.038 nan 8.250 nan 0.000 0.510 317 K N 1.639 121.936 120.400 -0.172 0.000 2.089 317 K HA -0.174 4.144 4.320 -0.002 0.000 0.210 317 K C 0.104 176.652 176.600 -0.088 0.000 1.048 317 K CA 2.077 58.294 56.287 -0.116 0.000 0.926 317 K CB -0.733 31.709 32.500 -0.096 0.000 0.714 317 K HN 0.586 nan 8.250 nan 0.000 0.448 318 D N -0.826 119.524 120.400 -0.083 0.000 2.443 318 D HA 0.300 4.939 4.640 -0.002 0.000 0.221 318 D C -2.059 174.207 176.300 -0.057 0.000 1.097 318 D CA -2.724 51.240 54.000 -0.060 0.000 0.865 318 D CB 1.666 42.437 40.800 -0.047 0.000 1.034 318 D HN 0.088 nan 8.370 nan 0.000 0.511 319 P HA -0.061 nan 4.420 nan 0.000 0.228 319 P C 0.376 177.667 177.300 -0.016 0.000 1.151 319 P CA 0.855 63.932 63.100 -0.037 0.000 0.770 319 P CB 0.223 31.901 31.700 -0.037 0.000 0.786 320 K N -0.702 119.687 120.400 -0.017 0.000 2.410 320 K HA 0.049 4.368 4.320 -0.002 0.000 0.200 320 K C 0.430 177.024 176.600 -0.010 0.000 1.023 320 K CA -0.221 56.061 56.287 -0.008 0.000 1.149 320 K CB -0.029 32.465 32.500 -0.009 0.000 0.859 320 K HN 0.081 nan 8.250 nan 0.000 0.514 321 D N 1.570 121.960 120.400 -0.016 0.000 2.401 321 D HA -0.063 4.575 4.640 -0.002 0.000 0.254 321 D C 0.995 177.288 176.300 -0.011 0.000 1.192 321 D CA 0.135 54.119 54.000 -0.026 0.000 0.885 321 D CB 1.516 42.296 40.800 -0.033 0.000 1.147 321 D HN -0.157 nan 8.370 nan 0.000 0.478 322 V N 5.554 125.441 119.914 -0.045 0.000 2.720 322 V HA -0.205 3.914 4.120 -0.002 0.000 0.256 322 V C 2.198 178.306 176.094 0.024 0.000 1.082 322 V CA 1.644 63.931 62.300 -0.022 0.000 1.101 322 V CB -0.267 31.509 31.823 -0.078 0.000 0.693 322 V HN 0.515 nan 8.190 nan 0.000 0.479 323 R N -0.678 119.811 120.500 -0.017 0.000 2.235 323 R HA 0.025 4.363 4.340 -0.002 0.000 0.213 323 R C 2.068 178.472 176.300 0.173 0.000 1.059 323 R CA 0.936 57.114 56.100 0.129 0.000 0.997 323 R CB -0.282 30.094 30.300 0.128 0.000 0.884 323 R HN 0.443 nan 8.270 nan 0.000 0.462 324 L N 0.805 122.108 121.223 0.133 0.000 2.187 324 L HA -0.205 4.134 4.340 -0.002 0.000 0.213 324 L C 1.734 178.727 176.870 0.205 0.000 1.100 324 L CA 1.442 56.391 54.840 0.183 0.000 0.765 324 L CB -0.241 41.914 42.059 0.161 0.000 0.904 324 L HN 0.101 nan 8.230 nan 0.000 0.437 325 K N 0.242 120.750 120.400 0.180 0.000 2.525 325 K HA -0.030 4.289 4.320 -0.002 0.000 0.192 325 K C 1.097 177.791 176.600 0.156 0.000 1.029 325 K CA 0.469 56.861 56.287 0.175 0.000 1.029 325 K CB 0.091 32.687 32.500 0.161 0.000 0.814 325 K HN 0.359 nan 8.250 nan 0.000 0.503 326 I N -2.210 118.447 120.570 0.145 0.000 3.914 326 I HA 0.175 4.344 4.170 -0.002 0.000 0.333 326 I C -0.277 175.823 176.117 -0.028 0.000 1.449 326 I CA -0.152 61.163 61.300 0.026 0.000 1.135 326 I CB -0.060 37.897 38.000 -0.071 0.000 1.073 326 I HN -0.177 nan 8.210 nan 0.000 0.401 327 L N 0.902 122.131 121.223 0.010 0.000 2.292 327 L HA 0.505 4.844 4.340 -0.002 0.000 0.284 327 L C 0.290 177.065 176.870 -0.159 0.000 1.065 327 L CA -0.423 54.328 54.840 -0.148 0.000 0.806 327 L CB 1.460 43.372 42.059 -0.245 0.000 1.175 327 L HN 0.215 nan 8.230 nan 0.000 0.431 328 S N 3.206 118.799 115.700 -0.178 0.000 2.474 328 S HA 0.568 5.036 4.470 -0.002 0.000 0.321 328 S C -0.745 173.894 174.600 0.064 0.000 1.080 328 S CA -0.542 57.685 58.200 0.045 0.000 1.106 328 S CB 0.161 63.396 63.200 0.059 0.000 0.984 328 S HN 0.289 nan 8.310 nan 0.000 0.464 329 F N 3.042 123.132 119.950 0.233 0.000 2.410 329 F HA 0.289 4.815 4.527 -0.003 0.000 0.349 329 F C 0.668 176.451 175.800 -0.029 0.000 1.117 329 F CA -0.947 57.112 58.000 0.098 0.000 1.104 329 F CB 0.977 39.949 39.000 -0.046 0.000 1.122 329 F HN 0.462 nan 8.300 nan 0.000 0.483 330 D N 5.635 126.087 120.400 0.087 0.000 2.402 330 D HA 0.123 4.761 4.640 -0.002 0.000 0.235 330 D C 0.432 176.560 176.300 -0.285 0.000 1.226 330 D CA 0.210 54.041 54.000 -0.281 0.000 0.918 330 D CB 0.139 41.059 40.800 0.199 0.000 1.043 330 D HN 0.314 nan 8.370 nan 0.000 0.506 331 K N 2.706 122.858 120.400 -0.414 0.000 1.779 331 K HA -0.287 4.031 4.320 -0.002 0.000 0.128 331 K C 0.137 176.413 176.600 -0.540 0.000 1.288 331 K CA 1.202 57.139 56.287 -0.582 0.000 0.398 331 K CB -1.109 30.765 32.500 -1.044 0.000 0.609 331 K HN 0.550 nan 8.250 nan 0.000 0.874 332 K N 0.992 120.902 120.400 -0.816 0.000 2.832 332 K HA 0.169 4.487 4.320 -0.002 0.000 0.211 332 K C 0.546 176.963 176.600 -0.305 0.000 1.112 332 K CA -0.010 56.022 56.287 -0.424 0.000 1.108 332 K CB 0.200 32.536 32.500 -0.273 0.000 0.899 332 K HN 0.275 nan 8.250 nan 0.000 0.464 333 Y N -0.968 119.236 120.300 -0.159 0.000 2.594 333 Y HA 0.206 4.754 4.550 -0.003 0.000 0.283 333 Y C 0.362 175.843 175.900 -0.698 0.000 1.140 333 Y CA -0.332 57.508 58.100 -0.433 0.000 1.261 333 Y CB 0.249 38.437 38.460 -0.453 0.000 1.358 333 Y HN -0.064 nan 8.280 nan 0.000 0.513 334 Y N -1.170 119.184 120.300 0.090 0.000 2.588 334 Y HA 0.723 5.273 4.550 -0.001 0.000 0.343 334 Y C -0.632 175.140 175.900 -0.213 0.000 1.065 334 Y CA -2.245 55.786 58.100 -0.115 0.000 1.038 334 Y CB 1.595 39.940 38.460 -0.191 0.000 1.297 334 Y HN -0.131 nan 8.280 nan 0.000 0.467 335 A N 1.649 124.293 122.820 -0.293 0.000 2.319 335 A HA 0.756 5.074 4.320 -0.002 0.000 0.310 335 A C -1.923 175.338 177.584 -0.538 0.000 1.152 335 A CA -0.593 51.108 52.037 -0.560 0.000 0.783 335 A CB 0.146 18.628 19.000 -0.862 0.000 1.184 335 A HN 0.654 nan 8.150 nan 0.000 0.474 336 Y N 1.032 121.217 120.300 -0.192 0.000 2.376 336 Y HA 0.428 4.978 4.550 -0.001 0.000 0.325 336 Y C 0.512 176.320 175.900 -0.154 0.000 1.199 336 Y CA -0.560 57.463 58.100 -0.129 0.000 1.206 336 Y CB 1.656 40.066 38.460 -0.083 0.000 1.229 336 Y HN 0.367 nan 8.280 nan 0.000 0.480 337 V N 2.549 122.475 119.914 0.021 0.000 2.372 337 V HA 0.056 4.174 4.120 -0.002 0.000 0.261 337 V C 0.108 176.162 176.094 -0.067 0.000 1.055 337 V CA -0.578 61.696 62.300 -0.043 0.000 0.930 337 V CB 0.364 32.161 31.823 -0.043 0.000 1.031 337 V HN 0.657 nan 8.190 nan 0.000 0.479 338 N N 4.238 122.849 118.700 -0.148 0.000 3.052 338 N HA 0.154 4.892 4.740 -0.002 0.000 0.302 338 N C 1.113 176.386 175.510 -0.395 0.000 1.332 338 N CA 0.063 53.004 53.050 -0.182 0.000 1.129 338 N CB 0.096 38.503 38.487 -0.134 0.000 1.436 338 N HN 0.571 nan 8.380 nan 0.000 0.536 339 K N -0.491 119.569 120.400 -0.567 0.000 2.323 339 K HA 0.038 4.357 4.320 -0.002 0.000 0.197 339 K C -0.303 175.865 176.600 -0.720 0.000 1.043 339 K CA 0.543 56.166 56.287 -1.106 0.000 0.997 339 K CB 0.318 31.939 32.500 -1.466 0.000 0.807 339 K HN 0.284 nan 8.250 nan 0.000 0.497 340 Y N 2.625 122.843 120.300 -0.137 0.000 2.724 340 Y HA 0.155 4.704 4.550 -0.003 0.000 0.332 340 Y C -0.289 175.596 175.900 -0.025 0.000 1.276 340 Y CA -0.419 57.669 58.100 -0.019 0.000 1.597 340 Y CB -0.037 38.415 38.460 -0.014 0.000 1.584 340 Y HN -0.091 nan 8.280 nan 0.000 0.478 341 Q N 4.909 124.745 119.800 0.060 0.000 2.278 341 Q HA 0.279 4.618 4.340 -0.002 0.000 0.257 341 Q C -2.327 173.709 176.000 0.060 0.000 0.928 341 Q CA -2.356 53.469 55.803 0.036 0.000 0.932 341 Q CB 1.275 30.029 28.738 0.027 0.000 1.221 341 Q HN 0.288 nan 8.270 nan 0.000 0.434 342 P HA -0.048 nan 4.420 nan 0.000 0.269 342 P C -0.733 176.587 177.300 0.034 0.000 1.215 342 P CA -0.131 62.994 63.100 0.042 0.000 0.780 342 P CB 0.829 32.543 31.700 0.023 0.000 0.898 343 Q N 0.483 120.306 119.800 0.039 0.000 2.500 343 Q HA 0.172 4.511 4.340 -0.002 0.000 0.215 343 Q C 0.226 176.238 176.000 0.019 0.000 1.062 343 Q CA 0.027 55.847 55.803 0.030 0.000 0.996 343 Q CB -0.134 28.627 28.738 0.038 0.000 1.239 343 Q HN 0.338 nan 8.270 nan 0.000 0.578 344 Q N -0.105 119.703 119.800 0.013 0.000 2.300 344 Q HA 0.320 4.659 4.340 -0.002 0.000 0.280 344 Q C 0.605 176.610 176.000 0.009 0.000 1.033 344 Q CA 1.624 57.432 55.803 0.008 0.000 0.903 344 Q CB -0.036 28.705 28.738 0.005 0.000 1.195 344 Q HN 0.733 nan 8.270 nan 0.000 0.386 345 G N 3.042 111.846 108.800 0.007 0.000 2.199 345 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.254 345 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.254 345 G C -0.119 174.786 174.900 0.007 0.000 0.982 345 G CA 0.276 45.379 45.100 0.006 0.000 0.632 345 G HN 0.579 nan 8.290 nan 0.000 0.529 346 E N 0.535 120.741 120.200 0.010 0.000 2.283 346 E HA 0.349 4.697 4.350 -0.002 0.000 0.271 346 E C 0.213 176.820 176.600 0.011 0.000 1.031 346 E CA -0.803 55.604 56.400 0.013 0.000 0.868 346 E CB 0.799 30.512 29.700 0.021 0.000 1.094 346 E HN 0.250 nan 8.360 nan 0.000 0.401 347 N N 1.939 120.646 118.700 0.011 0.000 2.444 347 N HA -0.001 4.738 4.740 -0.002 0.000 0.255 347 N C 1.265 176.792 175.510 0.028 0.000 1.255 347 N CA -0.043 53.017 53.050 0.016 0.000 0.933 347 N CB 0.737 39.233 38.487 0.016 0.000 1.143 347 N HN 0.542 nan 8.380 nan 0.000 0.453 348 I N -0.390 120.197 120.570 0.029 0.000 2.423 348 I HA -0.208 3.961 4.170 -0.002 0.000 0.254 348 I C 1.699 177.864 176.117 0.080 0.000 1.151 348 I CA 1.097 62.418 61.300 0.034 0.000 1.421 348 I CB -0.760 37.222 38.000 -0.030 0.000 1.079 348 I HN 0.372 nan 8.210 nan 0.000 0.431 349 T N 1.075 115.695 114.554 0.110 0.000 2.778 349 T HA -0.168 4.181 4.350 -0.002 0.000 0.269 349 T C 1.098 175.812 174.700 0.022 0.000 1.050 349 T CA 1.954 64.085 62.100 0.052 0.000 1.137 349 T CB -0.364 68.461 68.868 -0.071 0.000 0.860 349 T HN 0.516 nan 8.240 nan 0.000 0.468 350 D N 0.921 121.338 120.400 0.029 0.000 2.388 350 D HA 0.376 5.015 4.640 -0.002 0.000 0.221 350 D C 0.412 176.747 176.300 0.058 0.000 1.133 350 D CA -0.099 53.920 54.000 0.031 0.000 0.831 350 D CB -0.024 40.788 40.800 0.020 0.000 0.962 350 D HN 0.356 nan 8.370 nan 0.000 0.502 351 A N 1.042 123.913 122.820 0.084 0.000 2.540 351 A HA 0.057 4.376 4.320 -0.002 0.000 0.239 351 A C 0.723 178.402 177.584 0.158 0.000 1.061 351 A CA -0.120 51.997 52.037 0.133 0.000 0.758 351 A CB 0.231 19.349 19.000 0.197 0.000 0.991 351 A HN 0.025 nan 8.150 nan 0.000 0.502 352 N N 0.537 119.332 118.700 0.157 0.000 2.444 352 N HA 0.270 5.009 4.740 -0.002 0.000 0.255 352 N C -0.243 175.417 175.510 0.252 0.000 1.255 352 N CA -0.103 53.038 53.050 0.152 0.000 0.933 352 N CB 0.398 38.955 38.487 0.116 0.000 1.143 352 N HN 0.450 nan 8.380 nan 0.000 0.453 353 I N 2.558 123.250 120.570 0.203 0.000 2.328 353 I HA 0.217 4.386 4.170 -0.002 0.000 0.287 353 I C -2.060 174.160 176.117 0.171 0.000 1.012 353 I CA -2.279 59.195 61.300 0.290 0.000 1.195 353 I CB 0.982 39.104 38.000 0.205 0.000 1.350 353 I HN 0.208 nan 8.210 nan 0.000 0.464 354 P HA 0.087 nan 4.420 nan 0.000 0.237 354 P C 0.820 178.221 177.300 0.167 0.000 1.788 354 P CA -0.276 62.937 63.100 0.189 0.000 1.061 354 P CB 0.797 32.687 31.700 0.317 0.000 1.967 355 L N 2.693 123.951 121.223 0.059 0.000 2.056 355 L HA 0.085 4.424 4.340 -0.002 0.000 0.207 355 L C 0.966 177.933 176.870 0.162 0.000 1.078 355 L CA 1.691 56.581 54.840 0.082 0.000 0.749 355 L CB -0.122 41.859 42.059 -0.130 0.000 0.901 355 L HN 0.158 nan 8.230 nan 0.000 0.433 356 I N 0.016 120.670 120.570 0.141 0.000 2.447 356 I HA 0.329 4.498 4.170 -0.002 0.000 0.287 356 I C -0.421 175.740 176.117 0.073 0.000 1.023 356 I CA -0.536 60.855 61.300 0.151 0.000 1.083 356 I CB 1.559 39.660 38.000 0.169 0.000 1.245 356 I HN -0.070 nan 8.210 nan 0.000 0.434 357 R N 3.935 124.460 120.500 0.043 0.000 2.740 357 R HA 0.364 4.703 4.340 -0.002 0.000 0.282 357 R C 0.573 176.840 176.300 -0.055 0.000 0.969 357 R CA -0.985 55.077 56.100 -0.063 0.000 0.918 357 R CB 2.451 32.698 30.300 -0.089 0.000 1.175 357 R HN 0.489 nan 8.270 nan 0.000 0.464 358 L N 1.794 122.947 121.223 -0.117 0.000 2.129 358 L HA -0.202 4.137 4.340 -0.002 0.000 0.212 358 L C 1.757 178.684 176.870 0.095 0.000 1.087 358 L CA 2.005 56.829 54.840 -0.026 0.000 0.757 358 L CB -0.342 41.691 42.059 -0.044 0.000 0.896 358 L HN 0.650 nan 8.230 nan 0.000 0.434 359 S N -0.787 114.915 115.700 0.003 0.000 2.387 359 S HA -0.265 4.204 4.470 -0.002 0.000 0.230 359 S C 1.897 176.575 174.600 0.131 0.000 1.035 359 S CA 1.549 59.786 58.200 0.061 0.000 1.014 359 S CB -0.330 62.897 63.200 0.045 0.000 0.836 359 S HN 0.613 nan 8.310 nan 0.000 0.466 360 E N 0.995 121.247 120.200 0.087 0.000 2.106 360 E HA -0.116 4.233 4.350 -0.002 0.000 0.192 360 E C 2.193 178.847 176.600 0.091 0.000 0.984 360 E CA 0.878 57.327 56.400 0.081 0.000 0.806 360 E CB -0.218 29.523 29.700 0.068 0.000 0.750 360 E HN 0.480 nan 8.360 nan 0.000 0.458 361 A N 0.326 123.192 122.820 0.076 0.000 1.908 361 A HA -0.209 4.110 4.320 -0.002 0.000 0.218 361 A C 1.902 179.457 177.584 -0.047 0.000 1.181 361 A CA 1.469 53.506 52.037 -0.000 0.000 0.627 361 A CB -0.955 18.016 19.000 -0.047 0.000 0.818 361 A HN 0.404 nan 8.150 nan 0.000 0.445 362 Y N -0.101 120.180 120.300 -0.031 0.000 2.128 362 Y HA -0.171 4.378 4.550 -0.002 0.000 0.284 362 Y C 2.251 178.156 175.900 0.007 0.000 1.154 362 Y CA 1.852 59.955 58.100 0.005 0.000 1.149 362 Y CB -0.441 38.076 38.460 0.096 0.000 0.976 362 Y HN 0.205 nan 8.280 nan 0.000 0.505 363 L N -0.433 120.905 121.223 0.192 0.000 2.093 363 L HA -0.237 4.101 4.340 -0.002 0.000 0.208 363 L C 1.983 178.910 176.870 0.095 0.000 1.085 363 L CA 1.077 56.000 54.840 0.139 0.000 0.755 363 L CB -0.561 41.574 42.059 0.127 0.000 0.904 363 L HN 0.219 nan 8.230 nan 0.000 0.435 364 N N 0.454 119.195 118.700 0.069 0.000 2.120 364 N HA -0.154 4.585 4.740 -0.002 0.000 0.188 364 N C 1.922 177.428 175.510 -0.006 0.000 1.024 364 N CA 1.587 54.675 53.050 0.064 0.000 0.852 364 N CB -0.442 38.083 38.487 0.064 0.000 1.003 364 N HN 0.317 nan 8.380 nan 0.000 0.424 365 A N 0.818 123.544 122.820 -0.156 0.000 1.933 365 A HA 0.030 4.348 4.320 -0.002 0.000 0.218 365 A C 2.336 179.841 177.584 -0.132 0.000 1.175 365 A CA 1.916 53.760 52.037 -0.323 0.000 0.628 365 A CB -0.851 17.551 19.000 -0.997 0.000 0.814 365 A HN 0.322 nan 8.150 nan 0.000 0.444 366 A N -0.311 122.506 122.820 -0.005 0.000 1.877 366 A HA -0.190 4.129 4.320 -0.002 0.000 0.216 366 A C 2.054 179.682 177.584 0.073 0.000 1.186 366 A CA 1.827 53.930 52.037 0.111 0.000 0.620 366 A CB -0.589 18.505 19.000 0.157 0.000 0.822 366 A HN 0.673 nan 8.150 nan 0.000 0.443 367 E N -0.153 120.089 120.200 0.070 0.000 2.051 367 E HA -0.149 4.200 4.350 -0.002 0.000 0.192 367 E C 2.130 178.747 176.600 0.029 0.000 0.991 367 E CA 1.172 57.610 56.400 0.063 0.000 0.799 367 E CB -0.279 29.490 29.700 0.115 0.000 0.748 367 E HN 0.516 nan 8.360 nan 0.000 0.449 368 A N 1.057 123.924 122.820 0.079 0.000 1.933 368 A HA -0.073 4.246 4.320 -0.002 0.000 0.218 368 A C 2.363 179.962 177.584 0.026 0.000 1.175 368 A CA 1.701 53.802 52.037 0.107 0.000 0.628 368 A CB -0.693 18.391 19.000 0.141 0.000 0.814 368 A HN 0.429 nan 8.150 nan 0.000 0.444 369 A N -0.483 122.354 122.820 0.029 0.000 1.877 369 A HA -0.023 4.296 4.320 -0.002 0.000 0.216 369 A C 2.236 179.822 177.584 0.003 0.000 1.186 369 A CA 1.814 53.874 52.037 0.039 0.000 0.620 369 A CB -0.989 18.069 19.000 0.097 0.000 0.822 369 A HN 0.376 nan 8.150 nan 0.000 0.443 370 V N 0.215 120.121 119.914 -0.013 0.000 2.287 370 V HA -0.268 3.851 4.120 -0.002 0.000 0.248 370 V C 2.620 178.650 176.094 -0.106 0.000 1.053 370 V CA 2.094 64.369 62.300 -0.041 0.000 1.027 370 V CB -0.733 31.069 31.823 -0.036 0.000 0.646 370 V HN 0.577 nan 8.190 nan 0.000 0.447 371 Q N 0.071 119.741 119.800 -0.217 0.000 2.369 371 Q HA -0.099 4.239 4.340 -0.002 0.000 0.206 371 Q C 2.105 177.964 176.000 -0.235 0.000 0.963 371 Q CA 1.702 57.258 55.803 -0.412 0.000 0.894 371 Q CB -0.367 27.680 28.738 -1.151 0.000 0.965 371 Q HN 0.857 nan 8.270 nan 0.000 0.475 372 T N -4.313 110.183 114.554 -0.098 0.000 3.105 372 T HA 0.387 4.736 4.350 -0.002 0.000 0.253 372 T C 1.136 175.831 174.700 -0.009 0.000 1.047 372 T CA 0.405 62.496 62.100 -0.016 0.000 0.944 372 T CB 0.573 69.457 68.868 0.027 0.000 1.016 372 T HN 0.315 nan 8.240 nan 0.000 0.544 373 G N 1.586 110.373 108.800 -0.022 0.000 2.137 373 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.237 373 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.237 373 G C -0.270 174.632 174.900 0.003 0.000 1.002 373 G CA -0.005 45.090 45.100 -0.009 0.000 0.702 373 G HN 0.630 nan 8.290 nan 0.000 0.515 374 D N 0.072 120.478 120.400 0.011 0.000 2.493 374 D HA 0.331 4.969 4.640 -0.002 0.000 0.235 374 D C 1.305 177.622 176.300 0.029 0.000 1.117 374 D CA -0.668 53.346 54.000 0.023 0.000 0.930 374 D CB 0.076 40.898 40.800 0.036 0.000 1.010 374 D HN 0.112 nan 8.370 nan 0.000 0.514 375 N N 2.344 121.056 118.700 0.019 0.000 2.188 375 N HA -0.141 4.598 4.740 -0.002 0.000 0.184 375 N C 1.707 177.232 175.510 0.025 0.000 1.018 375 N CA 1.587 54.649 53.050 0.021 0.000 0.858 375 N CB 0.148 38.643 38.487 0.012 0.000 0.989 375 N HN 0.365 nan 8.380 nan 0.000 0.426 376 A N 0.564 123.395 122.820 0.017 0.000 1.892 376 A HA -0.216 4.103 4.320 -0.002 0.000 0.218 376 A C 2.178 179.765 177.584 0.006 0.000 1.188 376 A CA 1.726 53.767 52.037 0.007 0.000 0.631 376 A CB -0.668 18.332 19.000 0.000 0.000 0.822 376 A HN 0.400 nan 8.150 nan 0.000 0.447 377 K N -0.746 119.675 120.400 0.034 0.000 2.103 377 K HA 0.027 4.346 4.320 -0.002 0.000 0.204 377 K C 2.224 178.916 176.600 0.152 0.000 1.052 377 K CA 0.945 57.277 56.287 0.074 0.000 0.945 377 K CB -0.282 32.303 32.500 0.140 0.000 0.722 377 K HN 0.387 nan 8.250 nan 0.000 0.443 378 A N 0.648 123.544 122.820 0.126 0.000 1.877 378 A HA -0.133 4.186 4.320 -0.002 0.000 0.216 378 A C 2.212 179.866 177.584 0.117 0.000 1.186 378 A CA 1.653 53.772 52.037 0.137 0.000 0.620 378 A CB -0.754 18.295 19.000 0.080 0.000 0.822 378 A HN 0.151 nan 8.150 nan 0.000 0.443 379 V N 0.429 120.380 119.914 0.063 0.000 2.332 379 V HA -0.302 3.816 4.120 -0.002 0.000 0.248 379 V C 2.560 178.668 176.094 0.024 0.000 1.055 379 V CA 2.454 64.778 62.300 0.040 0.000 1.038 379 V CB -0.679 31.154 31.823 0.017 0.000 0.651 379 V HN 0.692 nan 8.190 nan 0.000 0.450 380 K N -0.787 119.594 120.400 -0.031 0.000 2.001 380 K HA -0.237 4.082 4.320 -0.002 0.000 0.214 380 K C 2.212 178.754 176.600 -0.097 0.000 1.050 380 K CA 2.307 58.510 56.287 -0.140 0.000 0.934 380 K CB -0.341 31.964 32.500 -0.326 0.000 0.718 380 K HN 0.490 nan 8.250 nan 0.000 0.443 381 Y N 0.379 120.739 120.300 0.100 0.000 2.263 381 Y HA -0.133 4.416 4.550 -0.002 0.000 0.292 381 Y C 2.100 178.129 175.900 0.216 0.000 1.130 381 Y CA 0.725 58.938 58.100 0.188 0.000 1.179 381 Y CB -0.292 38.217 38.460 0.083 0.000 0.998 381 Y HN 0.086 nan 8.280 nan 0.000 0.532 382 L N 0.245 121.626 121.223 0.263 0.000 2.141 382 L HA -0.179 4.160 4.340 -0.002 0.000 0.209 382 L C 1.912 178.852 176.870 0.118 0.000 1.094 382 L CA 1.500 56.447 54.840 0.178 0.000 0.763 382 L CB -0.697 41.438 42.059 0.126 0.000 0.908 382 L HN 0.111 nan 8.230 nan 0.000 0.437 383 N N -1.127 117.627 118.700 0.089 0.000 2.223 383 N HA -0.138 4.601 4.740 -0.002 0.000 0.185 383 N C 1.922 177.449 175.510 0.029 0.000 1.016 383 N CA 1.293 54.370 53.050 0.044 0.000 0.863 383 N CB -0.038 38.462 38.487 0.022 0.000 0.983 383 N HN 0.288 nan 8.380 nan 0.000 0.429 384 S N 0.313 116.042 115.700 0.049 0.000 2.368 384 S HA -0.048 4.420 4.470 -0.002 0.000 0.225 384 S C 1.807 176.351 174.600 -0.093 0.000 1.030 384 S CA 0.612 58.789 58.200 -0.039 0.000 0.999 384 S CB -0.022 63.131 63.200 -0.079 0.000 0.844 384 S HN 0.266 nan 8.310 nan 0.000 0.459 385 I N 1.167 121.714 120.570 -0.039 0.000 2.193 385 I HA -0.071 4.098 4.170 -0.002 0.000 0.240 385 I C 2.370 178.478 176.117 -0.015 0.000 1.084 385 I CA 0.881 62.165 61.300 -0.026 0.000 1.365 385 I CB -1.710 36.313 38.000 0.039 0.000 1.064 385 I HN 0.126 nan 8.210 nan 0.000 0.410 386 V N 1.013 120.932 119.914 0.008 0.000 2.250 386 V HA -0.325 3.793 4.120 -0.002 0.000 0.250 386 V C 2.585 178.669 176.094 -0.017 0.000 1.060 386 V CA 1.975 64.275 62.300 0.000 0.000 1.030 386 V CB -0.863 30.968 31.823 0.012 0.000 0.643 386 V HN 0.496 nan 8.190 nan 0.000 0.445 387 Q N -1.009 118.780 119.800 -0.017 0.000 2.230 387 Q HA -0.127 4.212 4.340 -0.002 0.000 0.202 387 Q C 2.502 178.485 176.000 -0.028 0.000 0.963 387 Q CA 0.657 56.448 55.803 -0.020 0.000 0.866 387 Q CB -0.213 28.516 28.738 -0.014 0.000 0.931 387 Q HN 0.421 nan 8.270 nan 0.000 0.452 388 R N 0.896 121.372 120.500 -0.040 0.000 2.092 388 R HA -0.074 4.264 4.340 -0.002 0.000 0.231 388 R C 1.834 178.090 176.300 -0.073 0.000 1.119 388 R CA 1.398 57.474 56.100 -0.041 0.000 0.970 388 R CB -0.206 30.070 30.300 -0.039 0.000 0.864 388 R HN 0.242 nan 8.270 nan 0.000 0.440 389 A N 0.388 123.150 122.820 -0.096 0.000 1.968 389 A HA -0.061 4.257 4.320 -0.002 0.000 0.217 389 A C 0.659 178.200 177.584 -0.071 0.000 1.169 389 A CA 1.038 52.998 52.037 -0.128 0.000 0.638 389 A CB -0.065 18.869 19.000 -0.110 0.000 0.812 389 A HN 0.414 nan 8.150 nan 0.000 0.446 390 N N -1.745 116.929 118.700 -0.044 0.000 2.752 390 N HA 0.169 4.908 4.740 -0.002 0.000 0.268 390 N C -2.903 172.596 175.510 -0.019 0.000 1.190 390 N CA -1.341 51.693 53.050 -0.027 0.000 0.897 390 N CB 1.502 39.973 38.487 -0.025 0.000 1.515 390 N HN -0.166 nan 8.380 nan 0.000 0.567 391 P HA -0.031 nan 4.420 nan 0.000 0.230 391 P C 0.333 177.628 177.300 -0.008 0.000 1.158 391 P CA 0.963 64.057 63.100 -0.010 0.000 0.769 391 P CB 0.545 32.242 31.700 -0.005 0.000 0.807 392 E N -0.788 119.407 120.200 -0.009 0.000 2.358 392 E HA -0.020 4.329 4.350 -0.002 0.000 0.195 392 E C 0.416 177.011 176.600 -0.009 0.000 1.010 392 E CA 0.187 56.582 56.400 -0.008 0.000 0.856 392 E CB -0.140 29.554 29.700 -0.009 0.000 0.795 392 E HN 0.335 nan 8.360 nan 0.000 0.504 393 N N 0.401 119.095 118.700 -0.010 0.000 2.495 393 N HA 0.254 4.992 4.740 -0.002 0.000 0.280 393 N C -0.838 174.668 175.510 -0.006 0.000 1.168 393 N CA -0.062 52.983 53.050 -0.009 0.000 0.978 393 N CB 1.826 40.306 38.487 -0.010 0.000 1.191 393 N HN -0.152 nan 8.380 nan 0.000 0.497 394 S N -0.707 114.991 115.700 -0.003 0.000 2.535 394 S HA 0.311 4.780 4.470 -0.002 0.000 0.272 394 S C 0.065 174.667 174.600 0.004 0.000 1.149 394 S CA -0.764 57.436 58.200 0.000 0.000 0.888 394 S CB 0.595 63.794 63.200 -0.001 0.000 1.110 394 S HN 0.282 nan 8.310 nan 0.000 0.463 395 V N 1.047 120.967 119.914 0.009 0.000 3.444 395 V HA 0.462 4.581 4.120 -0.002 0.000 0.308 395 V C 0.566 176.666 176.094 0.010 0.000 1.371 395 V CA -0.071 62.237 62.300 0.012 0.000 1.141 395 V CB -0.724 31.112 31.823 0.022 0.000 1.037 395 V HN 0.825 nan 8.190 nan 0.000 0.433 396 E N 1.285 121.488 120.200 0.005 0.000 2.413 396 E HA 0.382 4.731 4.350 -0.002 0.000 0.263 396 E C 1.420 178.021 176.600 0.002 0.000 1.015 396 E CA 1.048 57.449 56.400 0.002 0.000 0.916 396 E CB 0.348 30.047 29.700 -0.002 0.000 0.947 396 E HN 0.708 nan 8.360 nan 0.000 0.440 397 G N 3.381 112.182 108.800 0.002 0.000 2.179 397 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.260 397 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.260 397 G C -0.128 174.773 174.900 0.003 0.000 0.977 397 G CA 0.323 45.424 45.100 0.001 0.000 0.641 397 G HN 0.425 nan 8.290 nan 0.000 0.533 398 K N 0.742 121.146 120.400 0.005 0.000 2.110 398 K HA 0.550 4.868 4.320 -0.002 0.000 0.263 398 K C -0.174 176.430 176.600 0.008 0.000 0.975 398 K CA -0.349 55.942 56.287 0.007 0.000 0.895 398 K CB 1.342 33.848 32.500 0.009 0.000 1.060 398 K HN 0.062 nan 8.250 nan 0.000 0.448 399 T N 3.266 117.824 114.554 0.006 0.000 2.794 399 T HA 0.283 4.631 4.350 -0.002 0.000 0.304 399 T C 0.525 175.230 174.700 0.008 0.000 0.973 399 T CA -0.473 61.631 62.100 0.006 0.000 0.972 399 T CB -0.121 68.749 68.868 0.003 0.000 0.952 399 T HN 0.206 nan 8.240 nan 0.000 0.509 400 L N 3.991 125.222 121.223 0.012 0.000 2.416 400 L HA 0.354 4.693 4.340 -0.002 0.000 0.272 400 L C 1.383 178.258 176.870 0.009 0.000 1.161 400 L CA -0.479 54.370 54.840 0.016 0.000 0.845 400 L CB 0.545 42.620 42.059 0.027 0.000 1.119 400 L HN 0.627 nan 8.230 nan 0.000 0.464 401 T N -0.493 114.067 114.554 0.009 0.000 2.952 401 T HA 0.267 4.615 4.350 -0.002 0.000 0.286 401 T C 0.782 175.485 174.700 0.006 0.000 1.024 401 T CA -0.885 61.216 62.100 0.002 0.000 1.029 401 T CB 1.567 70.436 68.868 0.003 0.000 1.094 401 T HN 0.440 nan 8.240 nan 0.000 0.515 402 L N 0.790 122.011 121.223 -0.004 0.000 2.043 402 L HA -0.022 4.316 4.340 -0.002 0.000 0.212 402 L C 2.605 179.490 176.870 0.024 0.000 1.075 402 L CA 2.350 57.193 54.840 0.005 0.000 0.752 402 L CB -1.049 41.007 42.059 -0.005 0.000 0.891 402 L HN 1.002 nan 8.230 nan 0.000 0.432 403 E N -0.625 119.586 120.200 0.018 0.000 2.110 403 E HA -0.257 4.091 4.350 -0.002 0.000 0.193 403 E C 1.927 178.548 176.600 0.035 0.000 0.988 403 E CA 1.661 58.076 56.400 0.025 0.000 0.804 403 E CB -0.219 29.490 29.700 0.014 0.000 0.745 403 E HN 0.728 nan 8.360 nan 0.000 0.458 404 N N -0.415 118.303 118.700 0.030 0.000 2.069 404 N HA -0.182 4.557 4.740 -0.002 0.000 0.191 404 N C 1.873 177.413 175.510 0.050 0.000 1.031 404 N CA 1.473 54.544 53.050 0.035 0.000 0.852 404 N CB 0.031 38.535 38.487 0.029 0.000 1.018 404 N HN 0.017 nan 8.380 nan 0.000 0.423 405 V N 1.661 121.608 119.914 0.054 0.000 2.307 405 V HA -0.177 3.942 4.120 -0.002 0.000 0.245 405 V C 2.182 178.327 176.094 0.086 0.000 1.045 405 V CA 1.373 63.716 62.300 0.072 0.000 1.024 405 V CB -0.535 31.330 31.823 0.071 0.000 0.651 405 V HN 0.307 nan 8.190 nan 0.000 0.449 406 L N -0.237 121.036 121.223 0.083 0.000 2.131 406 L HA -0.174 4.165 4.340 -0.002 0.000 0.210 406 L C 2.309 179.243 176.870 0.106 0.000 1.092 406 L CA 1.377 56.277 54.840 0.099 0.000 0.759 406 L CB -0.737 41.375 42.059 0.089 0.000 0.903 406 L HN 0.336 nan 8.230 nan 0.000 0.435 407 D N -0.190 120.263 120.400 0.089 0.000 2.144 407 D HA -0.194 4.444 4.640 -0.002 0.000 0.199 407 D C 2.089 178.450 176.300 0.102 0.000 0.984 407 D CA 0.984 55.039 54.000 0.093 0.000 0.834 407 D CB 0.089 40.926 40.800 0.063 0.000 0.955 407 D HN 0.217 nan 8.370 nan 0.000 0.465 408 E N 0.850 121.104 120.200 0.091 0.000 2.047 408 E HA -0.117 4.232 4.350 -0.002 0.000 0.191 408 E C 2.021 178.696 176.600 0.124 0.000 0.987 408 E CA 0.850 57.307 56.400 0.096 0.000 0.799 408 E CB -0.019 29.731 29.700 0.083 0.000 0.752 408 E HN 0.087 nan 8.360 nan 0.000 0.449 409 R N 0.514 121.089 120.500 0.125 0.000 2.091 409 R HA -0.182 4.157 4.340 -0.002 0.000 0.238 409 R C 2.498 178.890 176.300 0.154 0.000 1.136 409 R CA 1.934 58.111 56.100 0.128 0.000 0.959 409 R CB -0.330 30.045 30.300 0.124 0.000 0.856 409 R HN 0.231 nan 8.270 nan 0.000 0.437 410 R N 0.585 121.193 120.500 0.181 0.000 2.120 410 R HA -0.124 4.214 4.340 -0.002 0.000 0.234 410 R C 1.665 178.164 176.300 0.332 0.000 1.123 410 R CA 1.580 57.813 56.100 0.223 0.000 0.975 410 R CB -0.297 30.147 30.300 0.240 0.000 0.866 410 R HN 0.205 nan 8.270 nan 0.000 0.446 411 K N 0.504 121.111 120.400 0.345 0.000 2.057 411 K HA -0.135 4.183 4.320 -0.002 0.000 0.206 411 K C 2.046 178.838 176.600 0.320 0.000 1.050 411 K CA 1.548 58.069 56.287 0.390 0.000 0.935 411 K CB -0.043 32.575 32.500 0.198 0.000 0.715 411 K HN 0.109 nan 8.250 nan 0.000 0.439 412 E N 1.105 121.449 120.200 0.240 0.000 2.107 412 E HA -0.065 4.284 4.350 -0.002 0.000 0.191 412 E C 1.224 177.987 176.600 0.272 0.000 0.982 412 E CA 1.048 57.603 56.400 0.259 0.000 0.809 412 E CB 0.155 29.973 29.700 0.197 0.000 0.756 412 E HN 0.189 nan 8.360 nan 0.000 0.459 413 L N 0.222 121.558 121.223 0.188 0.000 2.769 413 L HA 0.284 4.623 4.340 -0.002 0.000 0.240 413 L C 0.297 177.261 176.870 0.156 0.000 1.163 413 L CA -0.547 54.381 54.840 0.146 0.000 0.962 413 L CB 0.982 43.020 42.059 -0.036 0.000 1.258 413 L HN -0.059 nan 8.230 nan 0.000 0.513 414 V N 2.064 122.039 119.914 0.101 0.000 2.584 414 V HA 0.032 4.151 4.120 -0.002 0.000 0.303 414 V C 1.319 177.429 176.094 0.026 0.000 1.035 414 V CA 1.042 63.317 62.300 -0.041 0.000 1.172 414 V CB 0.591 32.248 31.823 -0.276 0.000 0.896 414 V HN 0.641 nan 8.190 nan 0.000 0.486 415 A N 3.774 126.625 122.820 0.051 0.000 3.080 415 A HA -0.199 4.120 4.320 -0.002 0.000 0.254 415 A C 0.935 178.691 177.584 0.286 0.000 1.277 415 A CA 1.434 53.560 52.037 0.148 0.000 1.065 415 A CB -2.090 16.993 19.000 0.139 0.000 1.160 415 A HN 0.998 nan 8.150 nan 0.000 0.886 416 E N -1.303 119.075 120.200 0.297 0.000 2.538 416 E HA 0.413 4.762 4.350 -0.002 0.000 0.207 416 E C 1.138 178.007 176.600 0.448 0.000 1.002 416 E CA 0.391 57.030 56.400 0.399 0.000 0.952 416 E CB 0.393 30.335 29.700 0.402 0.000 1.031 416 E HN 1.770 nan 8.360 nan 0.000 0.476 417 G N 1.355 110.367 108.800 0.354 0.000 2.130 417 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.216 417 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.216 417 G C 0.455 175.500 174.900 0.241 0.000 0.999 417 G CA 0.118 45.375 45.100 0.262 0.000 0.686 417 G HN 0.424 nan 8.290 nan 0.000 0.515 418 H N -1.063 118.190 119.070 0.304 0.000 2.506 418 H HA 0.166 4.720 4.556 -0.002 0.000 0.289 418 H C 2.131 177.644 175.328 0.309 0.000 1.009 418 H CA 0.657 56.933 56.048 0.379 0.000 1.303 418 H CB 0.521 30.471 29.762 0.314 0.000 1.453 418 H HN 0.429 nan 8.280 nan 0.000 0.526 422 D N 0.640 121.221 120.400 0.302 0.000 2.178 422 D HA -0.068 4.570 4.640 -0.002 0.000 0.202 422 D C 2.106 178.477 176.300 0.119 0.000 0.974 422 D CA 1.594 55.703 54.000 0.180 0.000 0.841 422 D CB 0.096 41.039 40.800 0.237 0.000 0.953 422 D HN 0.197 nan 8.370 nan 0.000 0.478 423 V N 1.468 121.454 119.914 0.120 0.000 2.270 423 V HA -0.179 3.939 4.120 -0.002 0.000 0.245 423 V C 2.469 178.590 176.094 0.044 0.000 1.043 423 V CA 0.911 63.248 62.300 0.061 0.000 1.014 423 V CB -0.154 31.693 31.823 0.040 0.000 0.645 423 V HN 0.151 nan 8.190 nan 0.000 0.447 424 I N 1.087 121.728 120.570 0.117 0.000 2.315 424 I HA -0.187 3.982 4.170 -0.002 0.000 0.248 424 I C 2.739 178.986 176.117 0.218 0.000 1.117 424 I CA 1.786 63.185 61.300 0.165 0.000 1.404 424 I CB -1.187 36.994 38.000 0.302 0.000 1.071 424 I HN 0.500 nan 8.210 nan 0.000 0.419 425 R N 0.851 121.466 120.500 0.192 0.000 2.189 425 R HA -0.078 4.261 4.340 -0.002 0.000 0.223 425 R C 1.061 177.498 176.300 0.227 0.000 1.092 425 R CA 1.192 57.413 56.100 0.202 0.000 0.989 425 R CB -0.480 29.735 30.300 -0.142 0.000 0.876 425 R HN 0.304 nan 8.270 nan 0.000 0.457 426 N N 1.028 119.786 118.700 0.097 0.000 2.314 426 N HA 0.096 4.835 4.740 -0.002 0.000 0.200 426 N C 0.296 175.734 175.510 -0.121 0.000 1.135 426 N CA 0.925 54.010 53.050 0.060 0.000 0.835 426 N CB 0.966 39.481 38.487 0.046 0.000 0.989 426 N HN 0.482 nan 8.380 nan 0.000 0.478 430 V N 3.980 123.701 119.914 -0.322 0.000 2.485 430 V HA 0.235 4.354 4.120 -0.002 0.000 0.287 430 V C 0.394 176.184 176.094 -0.506 0.000 1.022 430 V CA 0.305 62.348 62.300 -0.429 0.000 1.067 430 V CB 0.293 31.743 31.823 -0.622 0.000 0.967 430 V HN 0.667 nan 8.190 nan 0.000 0.479 431 K N 5.641 125.872 120.400 -0.280 0.000 2.572 431 K HA 0.444 4.762 4.320 -0.002 0.000 0.244 431 K C -0.340 176.176 176.600 -0.139 0.000 0.965 431 K CA -0.624 55.534 56.287 -0.215 0.000 0.943 431 K CB 1.562 33.981 32.500 -0.135 0.000 1.154 431 K HN 0.572 nan 8.250 nan 0.000 0.447 432 R N 2.425 122.822 120.500 -0.171 0.000 2.442 432 R HA 0.240 4.579 4.340 -0.002 0.000 0.291 432 R C -0.087 176.108 176.300 -0.175 0.000 1.069 432 R CA 0.120 56.098 56.100 -0.204 0.000 1.022 432 R CB 0.362 30.402 30.300 -0.434 0.000 0.976 432 R HN 0.425 nan 8.270 nan 0.000 0.443 433 I N 2.031 122.584 120.570 -0.029 0.000 2.362 433 I HA 0.068 4.237 4.170 -0.002 0.000 0.289 433 I C -0.189 176.024 176.117 0.160 0.000 0.994 433 I CA -0.437 60.892 61.300 0.048 0.000 1.158 433 I CB 1.681 39.726 38.000 0.075 0.000 1.315 433 I HN 0.436 nan 8.210 nan 0.000 0.451 434 D N 6.926 127.401 120.400 0.125 0.000 2.558 434 D HA 0.234 4.872 4.640 -0.002 0.000 0.221 434 D C -0.433 175.947 176.300 0.134 0.000 1.143 434 D CA -0.039 54.082 54.000 0.202 0.000 1.010 434 D CB 0.303 41.195 40.800 0.153 0.000 1.068 434 D HN 0.232 nan 8.370 nan 0.000 0.511 435 V N -0.002 119.995 119.914 0.139 0.000 2.732 435 V HA 0.657 4.775 4.120 -0.002 0.000 0.310 435 V C 0.084 176.230 176.094 0.087 0.000 1.053 435 V CA -0.915 61.441 62.300 0.093 0.000 0.957 435 V CB 2.055 33.926 31.823 0.081 0.000 1.018 435 V HN -0.073 nan 8.190 nan 0.000 0.452 436 K N 1.716 122.154 120.400 0.064 0.000 2.166 436 K HA 0.609 4.928 4.320 -0.002 0.000 0.245 436 K C -1.025 175.613 176.600 0.063 0.000 0.967 436 K CA -0.361 55.959 56.287 0.055 0.000 0.863 436 K CB 1.696 34.218 32.500 0.037 0.000 1.107 436 K HN 0.986 nan 8.250 nan 0.000 0.436 437 D N -0.213 120.229 120.400 0.069 0.000 2.964 437 D HA 0.070 4.709 4.640 -0.002 0.000 0.234 437 D C 0.363 176.703 176.300 0.066 0.000 1.223 437 D CA -0.216 53.841 54.000 0.096 0.000 0.889 437 D CB 1.626 42.546 40.800 0.201 0.000 1.609 437 D HN 0.429 nan 8.370 nan 0.000 0.523 438 S N 1.999 117.730 115.700 0.051 0.000 2.522 438 S HA -0.079 4.390 4.470 -0.002 0.000 0.227 438 S C 0.904 175.510 174.600 0.011 0.000 0.986 438 S CA 0.493 58.707 58.200 0.023 0.000 0.929 438 S CB 0.235 63.442 63.200 0.010 0.000 0.769 438 S HN 0.392 nan 8.310 nan 0.000 0.529 439 D N 2.183 122.614 120.400 0.051 0.000 2.277 439 D HA 0.101 4.740 4.640 -0.002 0.000 0.208 439 D C 0.944 177.218 176.300 -0.043 0.000 0.962 439 D CA 0.738 54.737 54.000 -0.002 0.000 0.865 439 D CB 0.017 40.880 40.800 0.104 0.000 0.939 439 D HN 0.729 nan 8.370 nan 0.000 0.510 440 I N -0.722 119.837 120.570 -0.020 0.000 2.926 440 I HA 0.277 4.446 4.170 -0.002 0.000 0.295 440 I C 0.169 176.231 176.117 -0.091 0.000 1.463 440 I CA -0.710 60.546 61.300 -0.075 0.000 0.892 440 I CB 0.632 38.564 38.000 -0.115 0.000 1.874 440 I HN -0.329 nan 8.210 nan 0.000 0.620 441 N N 2.261 120.924 118.700 -0.061 0.000 2.521 441 N HA -0.068 4.671 4.740 -0.002 0.000 0.188 441 N C 0.866 176.314 175.510 -0.103 0.000 1.146 441 N CA 0.452 53.478 53.050 -0.041 0.000 0.893 441 N CB 0.035 38.528 38.487 0.010 0.000 0.975 441 N HN 0.569 nan 8.380 nan 0.000 0.451 442 K N -0.869 119.377 120.400 -0.258 0.000 2.358 442 K HA 0.154 4.472 4.320 -0.002 0.000 0.197 442 K C -0.331 176.112 176.600 -0.262 0.000 1.025 442 K CA 0.066 56.142 56.287 -0.353 0.000 1.104 442 K CB 0.539 32.661 32.500 -0.631 0.000 0.855 442 K HN 0.076 nan 8.250 nan 0.000 0.531 443 T N 3.323 117.750 114.554 -0.213 0.000 2.729 443 T HA 0.172 4.521 4.350 -0.002 0.000 0.296 443 T C -0.392 174.275 174.700 -0.054 0.000 0.928 443 T CA -0.228 61.840 62.100 -0.054 0.000 1.045 443 T CB 0.453 69.290 68.868 -0.051 0.000 0.902 443 T HN 0.214 nan 8.240 nan 0.000 0.500 444 K N 1.904 122.273 120.400 -0.052 0.000 2.546 444 K HA 0.389 4.707 4.320 -0.002 0.000 0.264 444 K C -1.122 175.453 176.600 -0.040 0.000 0.937 444 K CA -1.091 55.175 56.287 -0.035 0.000 0.833 444 K CB 1.181 33.695 32.500 0.024 0.000 1.378 444 K HN 0.366 nan 8.250 nan 0.000 0.432 445 H N 1.449 120.592 119.070 0.121 0.000 2.790 445 H HA 0.089 4.643 4.556 -0.003 0.000 0.358 445 H C -0.533 174.916 175.328 0.201 0.000 1.103 445 H CA 0.528 56.705 56.048 0.215 0.000 1.426 445 H CB 1.086 30.980 29.762 0.219 0.000 1.424 445 H HN 0.641 nan 8.280 nan 0.000 0.599 446 N N 1.408 120.373 118.700 0.441 0.000 2.751 446 N HA 0.069 4.808 4.740 -0.002 0.000 0.234 446 N C -1.601 174.033 175.510 0.208 0.000 1.403 446 N CA -0.229 52.979 53.050 0.263 0.000 0.747 446 N CB 0.881 39.491 38.487 0.205 0.000 1.326 446 N HN 0.640 nan 8.380 nan 0.000 0.532 447 T N -0.381 114.223 114.554 0.083 0.000 2.942 447 T HA 0.620 4.969 4.350 -0.002 0.000 0.327 447 T C 0.419 175.050 174.700 -0.116 0.000 1.360 447 T CA 0.082 62.137 62.100 -0.075 0.000 1.055 447 T CB 1.024 69.740 68.868 -0.253 0.000 1.261 447 T HN 0.202 nan 8.240 nan 0.000 0.485 448 A N 2.367 125.028 122.820 -0.265 0.000 2.119 448 A HA 0.324 4.643 4.320 -0.002 0.000 0.217 448 A C -0.041 177.224 177.584 -0.531 0.000 1.153 448 A CA 0.974 52.730 52.037 -0.468 0.000 0.692 448 A CB -0.392 18.157 19.000 -0.751 0.000 0.799 448 A HN 0.699 nan 8.150 nan 0.000 0.458 452 Y N -0.124 120.051 120.300 -0.209 0.000 2.641 452 Y HA 0.641 5.190 4.550 -0.002 0.000 0.333 452 Y C -1.309 174.539 175.900 -0.087 0.000 1.174 452 Y CA -1.190 56.760 58.100 -0.251 0.000 1.057 452 Y CB 1.009 39.117 38.460 -0.586 0.000 1.322 452 Y HN 0.494 nan 8.280 nan 0.000 0.457 453 D N -0.307 120.181 120.400 0.145 0.000 2.837 453 D HA 0.238 4.877 4.640 -0.002 0.000 0.294 453 D C 0.172 176.643 176.300 0.284 0.000 1.158 453 D CA -0.762 53.282 54.000 0.072 0.000 1.073 453 D CB -0.010 40.720 40.800 -0.117 0.000 1.419 453 D HN 0.692 nan 8.370 nan 0.000 0.584 454 W N -0.134 121.257 121.300 0.152 0.000 2.848 454 W HA 0.258 4.917 4.660 -0.001 0.000 0.241 454 W C 0.162 176.705 176.519 0.041 0.000 1.289 454 W CA -0.367 57.073 57.345 0.158 0.000 1.396 454 W CB -1.464 28.071 29.460 0.125 0.000 1.138 454 W HN 0.129 nan 8.180 nan 0.000 0.677 455 N N 0.178 119.139 118.700 0.435 0.000 2.353 455 N HA -0.046 4.692 4.740 -0.002 0.000 0.185 455 N C -0.300 175.384 175.510 0.290 0.000 1.098 455 N CA 0.047 53.235 53.050 0.230 0.000 0.872 455 N CB -0.216 38.392 38.487 0.201 0.000 0.970 455 N HN 0.046 nan 8.380 nan 0.000 0.467 456 F N 4.026 124.067 119.950 0.152 0.000 2.445 456 F HA 0.071 4.598 4.527 -0.001 0.000 0.359 456 F C 1.875 177.716 175.800 0.069 0.000 1.101 456 F CA -1.208 56.812 58.000 0.032 0.000 1.177 456 F CB 0.401 39.331 39.000 -0.117 0.000 1.110 456 F HN 0.127 nan 8.300 nan 0.000 0.522 457 H N 4.531 123.443 119.070 -0.263 0.000 2.524 457 H HA 0.006 4.561 4.556 -0.002 0.000 0.282 457 H C 0.475 175.454 175.328 -0.582 0.000 1.016 457 H CA 1.241 57.129 56.048 -0.267 0.000 1.270 457 H CB -0.053 29.551 29.762 -0.264 0.000 1.394 457 H HN 0.639 nan 8.280 nan 0.000 0.568 458 K N 1.223 120.551 120.400 -1.787 0.000 2.404 458 K HA 0.138 4.457 4.320 -0.002 0.000 0.194 458 K C 1.959 178.083 176.600 -0.792 0.000 1.023 458 K CA 0.412 55.875 56.287 -1.373 0.000 1.094 458 K CB 0.235 31.772 32.500 -1.606 0.000 0.841 458 K HN 0.411 nan 8.250 nan 0.000 0.523 459 I N -1.547 118.630 120.570 -0.654 0.000 2.756 459 I HA -0.051 4.118 4.170 -0.002 0.000 0.262 459 I C 0.333 176.499 176.117 0.081 0.000 1.225 459 I CA 0.636 61.891 61.300 -0.075 0.000 1.472 459 I CB -0.214 37.879 38.000 0.153 0.000 1.094 459 I HN -0.095 nan 8.210 nan 0.000 0.454 460 L N 2.407 123.614 121.223 -0.028 0.000 2.295 460 L HA 0.458 4.796 4.340 -0.002 0.000 0.285 460 L C -0.096 176.798 176.870 0.040 0.000 1.035 460 L CA -0.757 54.074 54.840 -0.015 0.000 0.806 460 L CB 1.620 43.610 42.059 -0.115 0.000 1.214 460 L HN 0.097 nan 8.230 nan 0.000 0.426 461 L N 4.714 125.854 121.223 -0.139 0.000 2.483 461 L HA 0.178 4.517 4.340 -0.002 0.000 0.276 461 L C -1.809 174.978 176.870 -0.139 0.000 1.213 461 L CA -1.512 53.211 54.840 -0.196 0.000 0.843 461 L CB 0.349 42.100 42.059 -0.514 0.000 1.107 461 L HN 0.364 nan 8.230 nan 0.000 0.487 462 P HA 0.065 nan 4.420 nan 0.000 0.272 462 P C -0.517 176.646 177.300 -0.228 0.000 1.230 462 P CA -0.466 62.233 63.100 -0.668 0.000 0.788 462 P CB 0.586 31.536 31.700 -1.250 0.000 0.949 463 I N 2.518 122.924 120.570 -0.274 0.000 2.683 463 I HA 0.052 4.220 4.170 -0.002 0.000 0.286 463 I C -1.834 173.987 176.117 -0.493 0.000 1.175 463 I CA -1.987 59.016 61.300 -0.495 0.000 1.429 463 I CB -0.879 36.807 38.000 -0.524 0.000 1.371 463 I HN 0.203 nan 8.210 nan 0.000 0.569 464 P HA 0.092 nan 4.420 nan 0.000 0.271 464 P C 0.717 177.799 177.300 -0.363 0.000 1.216 464 P CA -0.340 62.513 63.100 -0.412 0.000 0.776 464 P CB 0.767 32.237 31.700 -0.384 0.000 0.881 465 K N 3.764 124.021 120.400 -0.237 0.000 2.113 465 K HA -0.228 4.091 4.320 -0.002 0.000 0.208 465 K C 1.782 178.280 176.600 -0.169 0.000 1.047 465 K CA 1.885 58.066 56.287 -0.177 0.000 0.928 465 K CB -0.071 32.360 32.500 -0.116 0.000 0.716 465 K HN 0.422 nan 8.250 nan 0.000 0.446 466 K N 0.483 120.785 120.400 -0.164 0.000 2.097 466 K HA -0.165 4.154 4.320 -0.002 0.000 0.206 466 K C 0.984 177.491 176.600 -0.155 0.000 1.049 466 K CA 1.021 57.233 56.287 -0.125 0.000 0.933 466 K CB -0.121 32.328 32.500 -0.084 0.000 0.717 466 K HN 0.054 nan 8.250 nan 0.000 0.442 470 A N 0.109 122.885 122.820 -0.074 0.000 2.132 470 A HA 0.135 4.454 4.320 -0.002 0.000 0.213 470 A C 0.844 178.396 177.584 -0.054 0.000 1.154 470 A CA 0.779 52.782 52.037 -0.057 0.000 0.753 470 A CB 0.047 19.016 19.000 -0.052 0.000 0.826 470 A HN 0.079 nan 8.150 nan 0.000 0.469 471 N N -0.048 118.613 118.700 -0.065 0.000 2.531 471 N HA 0.352 5.091 4.740 -0.002 0.000 0.268 471 N C -2.612 172.866 175.510 -0.055 0.000 1.023 471 N CA -1.757 51.260 53.050 -0.056 0.000 0.896 471 N CB 1.677 40.130 38.487 -0.057 0.000 1.233 471 N HN -0.104 nan 8.380 nan 0.000 0.512 472 P HA 0.118 nan 4.420 nan 0.000 0.241 472 P C -0.298 176.983 177.300 -0.031 0.000 1.191 472 P CA 0.413 63.491 63.100 -0.037 0.000 0.771 472 P CB 0.339 32.021 31.700 -0.029 0.000 0.929 476 Q N 2.232 122.017 119.800 -0.026 0.000 2.421 476 Q HA 0.221 4.559 4.340 -0.002 0.000 0.255 476 Q C -0.432 175.600 176.000 0.053 0.000 1.013 476 Q CA 0.308 56.100 55.803 -0.018 0.000 0.895 476 Q CB 0.658 29.396 28.738 -0.000 0.000 1.271 476 Q HN 0.516 nan 8.270 nan 0.000 0.460 477 N N 3.421 122.179 118.700 0.097 0.000 2.453 477 N HA 0.176 4.915 4.740 -0.002 0.000 0.253 477 N C -2.352 173.310 175.510 0.254 0.000 1.252 477 N CA -0.848 52.313 53.050 0.186 0.000 0.917 477 N CB 0.062 38.688 38.487 0.232 0.000 1.117 477 N HN 0.529 nan 8.380 nan 0.000 0.442 478 P HA 0.069 nan 4.420 nan 0.000 0.269 478 P C 0.635 177.927 177.300 -0.014 0.000 1.209 478 P CA 0.234 63.397 63.100 0.105 0.000 0.776 478 P CB 0.561 32.347 31.700 0.144 0.000 0.876 479 G N 1.359 110.050 108.800 -0.181 0.000 2.199 479 G HA2 -0.326 3.632 3.960 -0.002 0.000 0.254 479 G HA3 -0.326 3.632 3.960 -0.002 0.000 0.254 479 G C 0.494 175.111 174.900 -0.471 0.000 0.982 479 G CA 0.198 44.936 45.100 -0.603 0.000 0.632 479 G HN 0.485 nan 8.290 nan 0.000 0.529 480 Y N -0.206 120.085 120.300 -0.016 0.000 2.422 480 Y HA 0.473 5.022 4.550 -0.002 0.000 0.291 480 Y C 2.203 178.108 175.900 0.008 0.000 1.144 480 Y CA 0.624 58.751 58.100 0.046 0.000 1.208 480 Y CB -0.427 38.071 38.460 0.063 0.000 1.195 480 Y HN 0.476 nan 8.280 nan 0.000 0.535 481 V N 0.000 120.009 119.914 0.158 0.000 2.409 481 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 481 V CA 0.000 62.348 62.300 0.079 0.000 1.235 481 V CB 0.000 31.853 31.823 0.050 0.000 1.184 481 V HN 0.000 nan 8.190 nan 0.000 0.556