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 3itl_1_B DATA FIRST_RESID 4 DATA SEQUENCE FRIAQDVVAR ENDRRASALK EDYEALGANL ARRGVDIEAV TAKVEKFFVA DATA SEQUENCE VPSWGVGTGG TRFARFPGTG EPRGIFDKLD DCAVIQQLTR ATPNVSLHIP DATA SEQUENCE WDKADPKELK ARGDALGLGF DAMNSNTFSD APGQAHSYKY GSLSHTNAAT DATA SEQUENCE RAQAVEHNLE CIEIGKAIGS KALTVWIGDG SNFPGQSNFT RAFERYLSAM DATA SEQUENCE AEIYKGLPDD WKLFSEHKMY EPAFYSTVVQ DWGTNYLIAQ TLGPKAQCLV DATA SEQUENCE DLGHHAPNTN IEMIVARLIQ FGKLGGFHFN DSKYGDDDLD AGAIEPYRLF DATA SEQUENCE LVFNELVDAE ARGVKGFHPA HMINQSHNVT DPIESLINSA NEIRRAYAQA DATA SEQUENCE LLVDRAALSG YQEDNDALMA TETLKRAYRT DVEPILAEAR RRTGGAVDPV DATA SEQUENCE ATYRASGYRA RVAAERPASV A 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.822 175.800 0.037 0.000 0.967 4 F CA 0.000 58.010 58.000 0.016 0.000 1.383 4 F CB 0.000 39.005 39.000 0.009 0.000 1.145 5 R N 1.155 121.747 120.500 0.153 0.000 2.091 5 R HA 0.029 4.365 4.340 -0.008 0.000 0.238 5 R C 0.498 176.909 176.300 0.184 0.000 1.136 5 R CA 1.165 57.361 56.100 0.161 0.000 0.959 5 R CB 0.003 30.324 30.300 0.034 0.000 0.856 5 R HN 0.315 nan 8.270 nan 0.000 0.437 6 I N 1.047 121.701 120.570 0.140 0.000 2.354 6 I HA 0.244 4.409 4.170 -0.008 0.000 0.292 6 I C 0.252 176.442 176.117 0.121 0.000 0.989 6 I CA -1.705 59.667 61.300 0.119 0.000 1.188 6 I CB 1.052 39.093 38.000 0.068 0.000 1.342 6 I HN -0.057 nan 8.210 nan 0.000 0.457 7 A N 5.908 128.774 122.820 0.076 0.000 2.546 7 A HA 0.039 4.354 4.320 -0.008 0.000 0.243 7 A C 1.273 178.835 177.584 -0.036 0.000 1.063 7 A CA 0.105 52.151 52.037 0.015 0.000 0.757 7 A CB 0.060 19.065 19.000 0.007 0.000 0.991 7 A HN 0.841 nan 8.150 nan 0.000 0.503 8 Q N 0.958 120.675 119.800 -0.138 0.000 2.135 8 Q HA -0.217 4.118 4.340 -0.008 0.000 0.204 8 Q C 1.455 177.396 176.000 -0.099 0.000 0.981 8 Q CA 1.757 57.455 55.803 -0.176 0.000 0.856 8 Q CB -0.091 28.444 28.738 -0.338 0.000 0.902 8 Q HN 1.005 nan 8.270 nan 0.000 0.425 9 D N -0.243 120.108 120.400 -0.081 0.000 2.178 9 D HA -0.128 4.507 4.640 -0.008 0.000 0.201 9 D C 1.758 178.037 176.300 -0.034 0.000 0.980 9 D CA 1.054 55.022 54.000 -0.054 0.000 0.842 9 D CB -0.213 40.560 40.800 -0.045 0.000 0.948 9 D HN 0.134 nan 8.370 nan 0.000 0.472 10 V N 0.951 120.851 119.914 -0.024 0.000 2.379 10 V HA -0.183 3.933 4.120 -0.008 0.000 0.245 10 V C 2.960 179.050 176.094 -0.007 0.000 1.044 10 V CA 0.983 63.276 62.300 -0.011 0.000 1.036 10 V CB -0.273 31.550 31.823 0.000 0.000 0.664 10 V HN 0.093 nan 8.190 nan 0.000 0.453 11 V N 0.558 120.468 119.914 -0.007 0.000 2.295 11 V HA -0.259 3.856 4.120 -0.008 0.000 0.246 11 V C 2.755 178.843 176.094 -0.010 0.000 1.049 11 V CA 2.122 64.422 62.300 0.000 0.000 1.024 11 V CB -1.173 30.654 31.823 0.007 0.000 0.648 11 V HN 0.547 nan 8.190 nan 0.000 0.447 12 A N -0.062 122.744 122.820 -0.023 0.000 1.902 12 A HA -0.267 4.048 4.320 -0.008 0.000 0.217 12 A C 2.421 179.993 177.584 -0.019 0.000 1.181 12 A CA 2.147 54.169 52.037 -0.025 0.000 0.623 12 A CB -0.585 18.393 19.000 -0.036 0.000 0.818 12 A HN 0.491 nan 8.150 nan 0.000 0.443 13 R N -0.551 119.938 120.500 -0.018 0.000 2.073 13 R HA -0.134 4.202 4.340 -0.008 0.000 0.234 13 R C 1.659 177.954 176.300 -0.010 0.000 1.134 13 R CA 1.589 57.680 56.100 -0.014 0.000 0.952 13 R CB -0.171 30.121 30.300 -0.014 0.000 0.850 13 R HN 0.404 nan 8.270 nan 0.000 0.433 14 E N 0.198 120.394 120.200 -0.006 0.000 2.347 14 E HA -0.101 4.244 4.350 -0.008 0.000 0.196 14 E C 1.296 177.894 176.600 -0.003 0.000 1.008 14 E CA 0.795 57.195 56.400 -0.001 0.000 0.852 14 E CB -0.201 29.503 29.700 0.006 0.000 0.783 14 E HN 0.527 nan 8.360 nan 0.000 0.505 15 N N 0.605 119.301 118.700 -0.007 0.000 2.220 15 N HA -0.095 4.640 4.740 -0.008 0.000 0.182 15 N C 1.171 176.672 175.510 -0.014 0.000 1.023 15 N CA 0.658 53.702 53.050 -0.011 0.000 0.856 15 N CB 0.168 38.647 38.487 -0.014 0.000 0.997 15 N HN 0.037 nan 8.380 nan 0.000 0.429 16 D N 0.961 121.352 120.400 -0.014 0.000 2.178 16 D HA -0.160 4.475 4.640 -0.008 0.000 0.201 16 D C 1.775 178.068 176.300 -0.012 0.000 0.980 16 D CA 0.748 54.739 54.000 -0.014 0.000 0.842 16 D CB -0.167 40.624 40.800 -0.015 0.000 0.948 16 D HN 0.224 nan 8.370 nan 0.000 0.472 17 R N 0.751 121.246 120.500 -0.009 0.000 2.152 17 R HA -0.043 4.292 4.340 -0.008 0.000 0.232 17 R C 1.345 177.641 176.300 -0.006 0.000 1.117 17 R CA 0.962 57.058 56.100 -0.007 0.000 0.981 17 R CB 0.197 30.494 30.300 -0.005 0.000 0.870 17 R HN 0.102 nan 8.270 nan 0.000 0.451 18 R N -1.289 119.206 120.500 -0.007 0.000 2.437 18 R HA 0.244 4.580 4.340 -0.008 0.000 0.257 18 R C 1.638 177.932 176.300 -0.009 0.000 0.927 18 R CA 0.341 56.437 56.100 -0.007 0.000 1.078 18 R CB 0.718 31.015 30.300 -0.005 0.000 1.161 18 R HN 0.093 nan 8.270 nan 0.000 0.529 19 A N 0.998 123.811 122.820 -0.013 0.000 1.883 19 A HA -0.213 4.103 4.320 -0.008 0.000 0.217 19 A C 2.151 179.728 177.584 -0.012 0.000 1.186 19 A CA 2.064 54.090 52.037 -0.017 0.000 0.624 19 A CB -0.566 18.422 19.000 -0.020 0.000 0.822 19 A HN 0.266 nan 8.150 nan 0.000 0.444 20 S N -0.423 115.273 115.700 -0.007 0.000 2.353 20 S HA -0.103 4.362 4.470 -0.008 0.000 0.222 20 S C 2.219 176.821 174.600 0.002 0.000 1.035 20 S CA 1.843 60.041 58.200 -0.003 0.000 1.025 20 S CB -0.562 62.636 63.200 -0.003 0.000 0.902 20 S HN 0.886 nan 8.310 nan 0.000 0.440 21 A N 1.246 124.067 122.820 0.001 0.000 1.933 21 A HA -0.022 4.293 4.320 -0.008 0.000 0.218 21 A C 2.171 179.763 177.584 0.014 0.000 1.175 21 A CA 1.713 53.753 52.037 0.005 0.000 0.628 21 A CB -0.897 18.103 19.000 0.001 0.000 0.814 21 A HN 0.583 nan 8.150 nan 0.000 0.444 22 L N 0.149 121.379 121.223 0.012 0.000 2.046 22 L HA -0.138 4.197 4.340 -0.008 0.000 0.208 22 L C 2.285 179.186 176.870 0.051 0.000 1.077 22 L CA 2.703 57.558 54.840 0.024 0.000 0.747 22 L CB -0.639 41.418 42.059 -0.003 0.000 0.896 22 L HN 0.487 nan 8.230 nan 0.000 0.432 23 K N -0.801 119.616 120.400 0.029 0.000 2.032 23 K HA -0.214 4.102 4.320 -0.008 0.000 0.209 23 K C 1.928 178.572 176.600 0.073 0.000 1.048 23 K CA 1.693 58.009 56.287 0.047 0.000 0.927 23 K CB -0.107 32.404 32.500 0.019 0.000 0.712 23 K HN 0.353 nan 8.250 nan 0.000 0.441 24 E N 1.235 121.461 120.200 0.043 0.000 2.051 24 E HA -0.192 4.153 4.350 -0.008 0.000 0.192 24 E C 1.862 178.483 176.600 0.036 0.000 0.991 24 E CA 1.324 57.743 56.400 0.032 0.000 0.799 24 E CB -0.355 29.354 29.700 0.014 0.000 0.748 24 E HN 0.455 nan 8.360 nan 0.000 0.449 25 D N -0.211 120.215 120.400 0.043 0.000 2.144 25 D HA -0.148 4.487 4.640 -0.008 0.000 0.200 25 D C 1.941 178.271 176.300 0.051 0.000 0.978 25 D CA 0.741 54.760 54.000 0.033 0.000 0.833 25 D CB -0.390 40.427 40.800 0.028 0.000 0.961 25 D HN 0.205 nan 8.370 nan 0.000 0.470 26 Y N 1.946 122.230 120.300 -0.027 0.000 2.200 26 Y HA -0.140 4.405 4.550 -0.008 0.000 0.290 26 Y C 2.129 178.014 175.900 -0.025 0.000 1.137 26 Y CA 1.506 59.590 58.100 -0.027 0.000 1.163 26 Y CB 0.107 38.554 38.460 -0.022 0.000 0.988 26 Y HN -0.039 nan 8.280 nan 0.000 0.518 27 E N -0.308 119.947 120.200 0.092 0.000 2.072 27 E HA -0.172 4.173 4.350 -0.008 0.000 0.191 27 E C 2.372 178.939 176.600 -0.055 0.000 0.985 27 E CA 0.839 57.249 56.400 0.016 0.000 0.801 27 E CB -0.306 29.425 29.700 0.051 0.000 0.750 27 E HN 0.537 nan 8.360 nan 0.000 0.452 28 A N 1.533 124.327 122.820 -0.042 0.000 1.877 28 A HA -0.181 4.134 4.320 -0.008 0.000 0.216 28 A C 2.199 179.727 177.584 -0.093 0.000 1.186 28 A CA 1.162 53.166 52.037 -0.055 0.000 0.620 28 A CB -0.569 18.407 19.000 -0.039 0.000 0.822 28 A HN 0.224 nan 8.150 nan 0.000 0.443 29 L N 0.151 121.296 121.223 -0.131 0.000 2.093 29 L HA 0.014 4.349 4.340 -0.008 0.000 0.208 29 L C 2.359 179.102 176.870 -0.211 0.000 1.085 29 L CA 2.221 56.959 54.840 -0.169 0.000 0.755 29 L CB -1.087 40.853 42.059 -0.199 0.000 0.904 29 L HN 0.299 nan 8.230 nan 0.000 0.435 30 G N -1.045 107.585 108.800 -0.282 0.000 2.422 30 G HA2 -0.246 3.709 3.960 -0.008 0.000 0.218 30 G HA3 -0.246 3.709 3.960 -0.008 0.000 0.218 30 G C 1.580 176.395 174.900 -0.142 0.000 1.146 30 G CA 0.797 45.742 45.100 -0.260 0.000 0.769 30 G HN 0.623 nan 8.290 nan 0.000 0.547 31 A N 1.104 123.859 122.820 -0.107 0.000 1.898 31 A HA -0.087 4.228 4.320 -0.008 0.000 0.216 31 A C 2.219 179.762 177.584 -0.068 0.000 1.181 31 A CA 1.819 53.814 52.037 -0.070 0.000 0.620 31 A CB -0.591 18.377 19.000 -0.053 0.000 0.819 31 A HN 0.436 nan 8.150 nan 0.000 0.442 32 N N 0.469 119.123 118.700 -0.077 0.000 2.120 32 N HA -0.125 4.610 4.740 -0.008 0.000 0.188 32 N C 1.736 177.204 175.510 -0.070 0.000 1.024 32 N CA 1.617 54.625 53.050 -0.069 0.000 0.852 32 N CB -0.272 38.169 38.487 -0.076 0.000 1.003 32 N HN 0.501 nan 8.380 nan 0.000 0.424 33 L N 0.661 121.831 121.223 -0.088 0.000 2.141 33 L HA -0.071 4.264 4.340 -0.008 0.000 0.209 33 L C 2.695 179.527 176.870 -0.063 0.000 1.094 33 L CA 1.037 55.828 54.840 -0.081 0.000 0.763 33 L CB -0.481 41.514 42.059 -0.106 0.000 0.908 33 L HN 0.184 nan 8.230 nan 0.000 0.437 34 A N 0.177 122.960 122.820 -0.063 0.000 1.930 34 A HA -0.181 4.135 4.320 -0.008 0.000 0.217 34 A C 2.334 179.896 177.584 -0.036 0.000 1.175 34 A CA 1.230 53.240 52.037 -0.046 0.000 0.627 34 A CB -0.418 18.555 19.000 -0.044 0.000 0.815 34 A HN 0.317 nan 8.150 nan 0.000 0.443 35 R N -0.803 119.675 120.500 -0.037 0.000 2.237 35 R HA -0.013 4.322 4.340 -0.008 0.000 0.219 35 R C 1.451 177.736 176.300 -0.025 0.000 1.080 35 R CA 1.055 57.138 56.100 -0.029 0.000 0.995 35 R CB -0.129 30.154 30.300 -0.030 0.000 0.875 35 R HN 0.443 nan 8.270 nan 0.000 0.462 36 R N -0.550 119.932 120.500 -0.030 0.000 2.359 36 R HA 0.123 4.459 4.340 -0.008 0.000 0.231 36 R C 0.709 176.997 176.300 -0.021 0.000 0.913 36 R CA 0.445 56.531 56.100 -0.023 0.000 1.075 36 R CB 0.886 31.169 30.300 -0.029 0.000 1.087 36 R HN 0.270 nan 8.270 nan 0.000 0.515 37 G N 0.794 109.580 108.800 -0.023 0.000 2.160 37 G HA2 -0.244 3.711 3.960 -0.008 0.000 0.251 37 G HA3 -0.244 3.711 3.960 -0.008 0.000 0.251 37 G C -0.071 174.816 174.900 -0.023 0.000 1.008 37 G CA 0.129 45.218 45.100 -0.020 0.000 0.724 37 G HN 0.155 nan 8.290 nan 0.000 0.514 38 V N 0.303 120.198 119.914 -0.032 0.000 2.555 38 V HA 0.559 4.674 4.120 -0.008 0.000 0.302 38 V C -0.263 175.804 176.094 -0.044 0.000 1.038 38 V CA -0.667 61.610 62.300 -0.037 0.000 0.887 38 V CB 2.011 33.806 31.823 -0.046 0.000 0.991 38 V HN 0.326 nan 8.190 nan 0.000 0.434 39 D N 3.331 123.709 120.400 -0.037 0.000 2.380 39 D HA 0.211 4.846 4.640 -0.008 0.000 0.230 39 D C 0.967 177.241 176.300 -0.044 0.000 1.154 39 D CA -0.193 53.786 54.000 -0.034 0.000 0.859 39 D CB 1.082 41.873 40.800 -0.015 0.000 1.045 39 D HN 0.524 nan 8.370 nan 0.000 0.495 40 I N 3.209 123.734 120.570 -0.076 0.000 2.315 40 I HA -0.249 3.917 4.170 -0.008 0.000 0.251 40 I C 1.427 177.533 176.117 -0.018 0.000 1.125 40 I CA 1.223 62.459 61.300 -0.107 0.000 1.392 40 I CB 0.342 38.184 38.000 -0.263 0.000 1.065 40 I HN 0.394 nan 8.210 nan 0.000 0.424 41 E N 0.952 121.166 120.200 0.024 0.000 2.110 41 E HA -0.193 4.153 4.350 -0.008 0.000 0.193 41 E C 2.217 178.847 176.600 0.049 0.000 0.988 41 E CA 1.313 57.758 56.400 0.075 0.000 0.804 41 E CB -0.360 29.380 29.700 0.068 0.000 0.745 41 E HN 0.655 nan 8.360 nan 0.000 0.458 42 A N 0.836 123.669 122.820 0.021 0.000 1.930 42 A HA -0.111 4.204 4.320 -0.008 0.000 0.217 42 A C 2.581 180.170 177.584 0.009 0.000 1.175 42 A CA 1.268 53.315 52.037 0.017 0.000 0.627 42 A CB -0.467 18.536 19.000 0.005 0.000 0.815 42 A HN 0.135 nan 8.150 nan 0.000 0.443 43 V N -0.480 119.427 119.914 -0.011 0.000 2.323 43 V HA -0.192 3.923 4.120 -0.008 0.000 0.244 43 V C 2.715 178.808 176.094 -0.001 0.000 1.041 43 V CA 2.392 64.668 62.300 -0.040 0.000 1.025 43 V CB -1.326 30.453 31.823 -0.074 0.000 0.656 43 V HN 0.570 nan 8.190 nan 0.000 0.451 44 T N 0.715 115.296 114.554 0.045 0.000 2.720 44 T HA -0.188 4.157 4.350 -0.008 0.000 0.268 44 T C 2.068 176.808 174.700 0.067 0.000 1.037 44 T CA 1.683 63.832 62.100 0.083 0.000 1.144 44 T CB -0.475 68.490 68.868 0.162 0.000 0.864 44 T HN 0.560 nan 8.240 nan 0.000 0.444 45 A N 1.623 124.480 122.820 0.061 0.000 1.940 45 A HA -0.140 4.175 4.320 -0.008 0.000 0.219 45 A C 2.263 179.886 177.584 0.065 0.000 1.176 45 A CA 1.550 53.621 52.037 0.057 0.000 0.631 45 A CB -0.377 18.654 19.000 0.051 0.000 0.814 45 A HN 0.478 nan 8.150 nan 0.000 0.446 46 K N -0.659 119.790 120.400 0.082 0.000 2.116 46 K HA 0.028 4.343 4.320 -0.008 0.000 0.203 46 K C 1.837 178.573 176.600 0.226 0.000 1.052 46 K CA 1.086 57.463 56.287 0.150 0.000 0.952 46 K CB -0.260 32.338 32.500 0.164 0.000 0.729 46 K HN 0.277 nan 8.250 nan 0.000 0.446 47 V N 2.164 122.185 119.914 0.179 0.000 2.343 47 V HA -0.239 3.876 4.120 -0.008 0.000 0.247 47 V C 1.872 178.018 176.094 0.087 0.000 1.051 47 V CA 1.776 64.186 62.300 0.184 0.000 1.036 47 V CB -0.436 31.433 31.823 0.077 0.000 0.654 47 V HN 0.333 nan 8.190 nan 0.000 0.451 48 E N -0.253 119.978 120.200 0.052 0.000 2.267 48 E HA -0.191 4.154 4.350 -0.008 0.000 0.197 48 E C 1.613 178.171 176.600 -0.071 0.000 0.998 48 E CA 0.739 57.158 56.400 0.031 0.000 0.830 48 E CB 0.010 29.740 29.700 0.049 0.000 0.751 48 E HN 0.424 nan 8.360 nan 0.000 0.491 49 K N -0.107 120.176 120.400 -0.195 0.000 2.373 49 K HA 0.097 4.412 4.320 -0.008 0.000 0.202 49 K C -0.283 175.664 176.600 -1.089 0.000 1.025 49 K CA -0.204 55.728 56.287 -0.591 0.000 1.115 49 K CB 0.162 32.525 32.500 -0.229 0.000 0.858 49 K HN 0.017 nan 8.250 nan 0.000 0.525 50 F N 1.630 121.111 119.950 -0.782 0.000 2.421 50 F HA 0.280 4.802 4.527 -0.008 0.000 0.358 50 F C -0.561 174.872 175.800 -0.612 0.000 1.115 50 F CA -0.738 56.852 58.000 -0.684 0.000 1.160 50 F CB 0.256 38.901 39.000 -0.592 0.000 1.123 50 F HN -0.213 nan 8.300 nan 0.000 0.508 51 F N 5.116 124.731 119.950 -0.558 0.000 2.561 51 F HA 0.689 5.211 4.527 -0.008 0.000 0.321 51 F C -0.545 175.071 175.800 -0.306 0.000 1.065 51 F CA -1.438 56.392 58.000 -0.283 0.000 0.934 51 F CB 1.599 40.491 39.000 -0.180 0.000 1.215 51 F HN 0.194 nan 8.300 nan 0.000 0.471 52 V N 1.816 121.815 119.914 0.142 0.000 2.686 52 V HA 0.844 4.959 4.120 -0.008 0.000 0.306 52 V C -0.722 175.445 176.094 0.121 0.000 1.065 52 V CA -0.795 61.609 62.300 0.173 0.000 0.894 52 V CB 1.519 33.486 31.823 0.241 0.000 1.004 52 V HN 1.052 nan 8.190 nan 0.000 0.424 53 A N 5.650 128.537 122.820 0.112 0.000 2.425 53 A HA 0.668 4.984 4.320 -0.008 0.000 0.249 53 A C -0.319 177.269 177.584 0.007 0.000 1.084 53 A CA -0.144 51.918 52.037 0.042 0.000 0.781 53 A CB 0.797 19.829 19.000 0.053 0.000 1.019 53 A HN 1.073 nan 8.150 nan 0.000 0.490 54 V N 4.739 124.622 119.914 -0.052 0.000 2.472 54 V HA 0.400 4.515 4.120 -0.008 0.000 0.290 54 V C -2.020 173.949 176.094 -0.208 0.000 1.037 54 V CA -1.481 60.752 62.300 -0.111 0.000 0.908 54 V CB 1.759 33.521 31.823 -0.102 0.000 0.985 54 V HN 0.870 nan 8.190 nan 0.000 0.454 55 P HA 0.133 nan 4.420 nan 0.000 0.282 55 P C 0.774 177.715 177.300 -0.599 0.000 1.262 55 P CA -0.092 62.452 63.100 -0.927 0.000 0.773 55 P CB 1.403 32.063 31.700 -1.733 0.000 0.879 56 S N 3.210 118.788 115.700 -0.204 0.000 2.383 56 S HA -0.201 4.265 4.470 -0.008 0.000 0.229 56 S C 1.588 176.290 174.600 0.170 0.000 1.030 56 S CA 1.011 59.276 58.200 0.108 0.000 1.002 56 S CB -1.541 61.861 63.200 0.336 0.000 0.829 56 S HN 0.707 nan 8.310 nan 0.000 0.467 57 W N 1.841 123.284 121.300 0.237 0.000 2.937 57 W HA 0.510 5.166 4.660 -0.007 0.000 0.245 57 W C 1.853 178.455 176.519 0.137 0.000 1.306 57 W CA -0.186 57.270 57.345 0.184 0.000 1.470 57 W CB -0.780 28.856 29.460 0.294 0.000 1.132 57 W HN 0.213 nan 8.180 nan 0.000 0.675 58 G N 1.521 110.155 108.800 -0.278 0.000 2.572 58 G HA2 -0.130 3.825 3.960 -0.008 0.000 0.216 58 G HA3 -0.130 3.825 3.960 -0.008 0.000 0.216 58 G C 1.233 176.195 174.900 0.104 0.000 1.133 58 G CA 1.254 46.301 45.100 -0.088 0.000 0.791 58 G HN 0.441 nan 8.290 nan 0.000 0.538 59 V N -1.580 118.360 119.914 0.043 0.000 3.623 59 V HA 0.426 4.541 4.120 -0.008 0.000 0.271 59 V C 1.229 177.377 176.094 0.090 0.000 1.248 59 V CA 0.077 62.404 62.300 0.044 0.000 1.156 59 V CB -0.550 31.293 31.823 0.034 0.000 0.870 59 V HN 0.209 nan 8.190 nan 0.000 0.453 60 G N -0.005 108.865 108.800 0.117 0.000 2.412 60 G HA2 0.491 4.446 3.960 -0.008 0.000 0.318 60 G HA3 0.491 4.446 3.960 -0.008 0.000 0.318 60 G C -0.311 174.665 174.900 0.128 0.000 1.146 60 G CA -0.379 44.784 45.100 0.105 0.000 0.882 60 G HN 0.184 nan 8.290 nan 0.000 0.501 61 T N 0.695 115.315 114.554 0.110 0.000 2.888 61 T HA 0.450 4.796 4.350 -0.008 0.000 0.301 61 T C 0.978 175.738 174.700 0.100 0.000 1.001 61 T CA 0.515 62.691 62.100 0.126 0.000 1.147 61 T CB 1.098 70.037 68.868 0.120 0.000 0.931 61 T HN 0.706 nan 8.240 nan 0.000 0.541 62 G N 1.018 109.882 108.800 0.107 0.000 2.535 62 G HA2 0.726 4.682 3.960 -0.008 0.000 0.303 62 G HA3 0.726 4.682 3.960 -0.008 0.000 0.303 62 G C -0.075 174.870 174.900 0.074 0.000 1.237 62 G CA -0.402 44.741 45.100 0.072 0.000 0.986 62 G HN 0.973 nan 8.290 nan 0.000 0.494 63 G N -1.851 106.982 108.800 0.054 0.000 2.721 63 G HA2 0.719 4.674 3.960 -0.008 0.000 0.296 63 G HA3 0.719 4.674 3.960 -0.008 0.000 0.296 63 G C -0.411 174.527 174.900 0.065 0.000 1.383 63 G CA 0.360 45.495 45.100 0.059 0.000 0.788 63 G HN 1.123 nan 8.290 nan 0.000 0.500 64 T N -2.990 111.611 114.554 0.079 0.000 2.841 64 T HA 0.444 4.789 4.350 -0.008 0.000 0.276 64 T C 1.411 176.121 174.700 0.017 0.000 1.003 64 T CA -0.183 61.973 62.100 0.093 0.000 0.995 64 T CB 1.679 70.669 68.868 0.204 0.000 1.260 64 T HN 0.784 nan 8.240 nan 0.000 0.581 65 R N -0.616 119.842 120.500 -0.070 0.000 2.280 65 R HA 0.114 4.449 4.340 -0.008 0.000 0.207 65 R C 1.135 177.224 176.300 -0.353 0.000 1.043 65 R CA 1.041 57.001 56.100 -0.234 0.000 1.006 65 R CB -0.687 29.408 30.300 -0.342 0.000 0.885 65 R HN 0.504 nan 8.270 nan 0.000 0.467 66 F N 0.951 120.909 119.950 0.013 0.000 2.387 66 F HA 0.383 4.905 4.527 -0.008 0.000 0.294 66 F C 1.100 176.871 175.800 -0.048 0.000 1.093 66 F CA 0.580 58.582 58.000 0.003 0.000 1.420 66 F CB 0.385 39.404 39.000 0.032 0.000 1.086 66 F HN 0.214 nan 8.300 nan 0.000 0.531 67 A N -0.437 122.417 122.820 0.055 0.000 2.549 67 A HA 0.643 4.958 4.320 -0.008 0.000 0.291 67 A C -1.217 176.193 177.584 -0.289 0.000 1.034 67 A CA -0.846 51.068 52.037 -0.204 0.000 0.655 67 A CB 0.997 19.759 19.000 -0.398 0.000 1.299 67 A HN 0.037 nan 8.150 nan 0.000 0.427 68 R N 0.316 120.536 120.500 -0.466 0.000 2.532 68 R HA 0.663 4.999 4.340 -0.008 0.000 0.297 68 R C -2.080 173.953 176.300 -0.445 0.000 0.984 68 R CA -0.462 55.462 56.100 -0.293 0.000 0.884 68 R CB 0.868 31.087 30.300 -0.134 0.000 1.182 68 R HN 0.568 nan 8.270 nan 0.000 0.442 69 F N 5.713 125.693 119.950 0.050 0.000 2.366 69 F HA 0.330 4.852 4.527 -0.008 0.000 0.357 69 F C -1.567 174.261 175.800 0.046 0.000 1.107 69 F CA -2.040 55.988 58.000 0.046 0.000 1.208 69 F CB 0.982 40.011 39.000 0.048 0.000 1.464 69 F HN 0.281 nan 8.300 nan 0.000 0.501 70 P HA 0.146 nan 4.420 nan 0.000 0.267 70 P C 0.365 177.738 177.300 0.122 0.000 1.200 70 P CA 0.122 63.289 63.100 0.113 0.000 0.772 70 P CB 1.358 33.098 31.700 0.067 0.000 0.855 71 G N 1.390 110.253 108.800 0.106 0.000 2.531 71 G HA2 0.519 4.474 3.960 -0.008 0.000 0.281 71 G HA3 0.519 4.474 3.960 -0.008 0.000 0.281 71 G C -0.238 174.707 174.900 0.075 0.000 1.382 71 G CA -0.383 44.773 45.100 0.094 0.000 1.045 71 G HN 0.667 nan 8.290 nan 0.000 0.533 72 T N -3.452 111.141 114.554 0.065 0.000 2.882 72 T HA 0.447 4.792 4.350 -0.008 0.000 0.287 72 T C 1.226 175.954 174.700 0.046 0.000 1.014 72 T CA 0.703 62.831 62.100 0.047 0.000 1.049 72 T CB 1.045 69.933 68.868 0.034 0.000 1.001 72 T HN 2.145 nan 8.240 nan 0.000 0.525 73 G N 1.369 110.186 108.800 0.028 0.000 2.356 73 G HA2 -0.201 3.754 3.960 -0.008 0.000 0.296 73 G HA3 -0.201 3.754 3.960 -0.008 0.000 0.296 73 G C -0.047 174.881 174.900 0.047 0.000 1.022 73 G CA -0.137 44.975 45.100 0.020 0.000 0.961 73 G HN 0.884 nan 8.290 nan 0.000 0.510 74 E N 0.901 121.133 120.200 0.052 0.000 2.417 74 E HA 0.151 4.496 4.350 -0.008 0.000 0.261 74 E C -1.724 174.914 176.600 0.063 0.000 1.000 74 E CA -1.246 55.191 56.400 0.062 0.000 0.919 74 E CB 0.896 30.627 29.700 0.052 0.000 0.955 74 E HN 0.375 nan 8.360 nan 0.000 0.455 75 P HA 0.221 nan 4.420 nan 0.000 0.281 75 P C -0.632 176.710 177.300 0.071 0.000 1.252 75 P CA -0.198 62.954 63.100 0.086 0.000 0.778 75 P CB 0.774 32.539 31.700 0.108 0.000 0.895 76 R N 1.966 122.508 120.500 0.071 0.000 2.451 76 R HA 0.659 4.994 4.340 -0.008 0.000 0.307 76 R C -0.204 176.138 176.300 0.070 0.000 0.965 76 R CA -0.079 56.054 56.100 0.055 0.000 0.865 76 R CB 1.640 31.965 30.300 0.042 0.000 1.174 76 R HN 0.882 nan 8.270 nan 0.000 0.455 77 G N 2.022 110.855 108.800 0.055 0.000 2.650 77 G HA2 -0.192 3.763 3.960 -0.008 0.000 0.686 77 G HA3 -0.192 3.763 3.960 -0.008 0.000 0.686 77 G C 0.019 174.929 174.900 0.016 0.000 1.205 77 G CA -0.583 44.539 45.100 0.037 0.000 0.781 77 G HN 0.541 nan 8.290 nan 0.000 0.648 78 I N 0.682 121.191 120.570 -0.103 0.000 2.454 78 I HA 0.083 4.248 4.170 -0.008 0.000 0.254 78 I C 2.340 178.407 176.117 -0.083 0.000 1.156 78 I CA 1.563 62.796 61.300 -0.113 0.000 1.433 78 I CB -0.458 37.410 38.000 -0.221 0.000 1.082 78 I HN 0.513 nan 8.210 nan 0.000 0.432 79 F N 0.708 120.729 119.950 0.118 0.000 2.146 79 F HA -0.148 4.374 4.527 -0.008 0.000 0.298 79 F C 2.371 178.232 175.800 0.101 0.000 1.096 79 F CA 1.345 59.409 58.000 0.105 0.000 1.275 79 F CB -1.251 37.800 39.000 0.085 0.000 1.008 79 F HN 0.100 nan 8.300 nan 0.000 0.480 80 D N 0.317 120.871 120.400 0.256 0.000 2.144 80 D HA -0.129 4.506 4.640 -0.008 0.000 0.199 80 D C 2.136 178.536 176.300 0.167 0.000 0.984 80 D CA 1.130 55.242 54.000 0.186 0.000 0.834 80 D CB -0.268 40.617 40.800 0.142 0.000 0.955 80 D HN 0.252 nan 8.370 nan 0.000 0.465 81 K N 0.175 120.663 120.400 0.146 0.000 2.057 81 K HA -0.041 4.275 4.320 -0.008 0.000 0.207 81 K C 2.311 178.986 176.600 0.125 0.000 1.049 81 K CA 0.576 56.941 56.287 0.130 0.000 0.931 81 K CB -0.123 32.457 32.500 0.132 0.000 0.714 81 K HN 0.142 nan 8.250 nan 0.000 0.440 82 L N 1.131 122.443 121.223 0.148 0.000 2.083 82 L HA -0.213 4.122 4.340 -0.008 0.000 0.209 82 L C 1.874 178.807 176.870 0.106 0.000 1.083 82 L CA 1.010 55.928 54.840 0.131 0.000 0.752 82 L CB -0.461 41.713 42.059 0.191 0.000 0.899 82 L HN 0.188 nan 8.230 nan 0.000 0.433 83 D N 0.128 120.616 120.400 0.148 0.000 2.123 83 D HA -0.182 4.453 4.640 -0.008 0.000 0.196 83 D C 1.743 178.132 176.300 0.148 0.000 0.992 83 D CA 1.281 55.372 54.000 0.152 0.000 0.833 83 D CB -0.132 40.785 40.800 0.195 0.000 0.954 83 D HN 0.317 nan 8.370 nan 0.000 0.455 84 D N -0.462 120.033 120.400 0.159 0.000 2.149 84 D HA -0.057 4.578 4.640 -0.008 0.000 0.201 84 D C 2.163 178.461 176.300 -0.003 0.000 0.972 84 D CA 0.339 54.416 54.000 0.129 0.000 0.835 84 D CB -0.494 40.407 40.800 0.169 0.000 0.966 84 D HN 0.205 nan 8.370 nan 0.000 0.476 85 C N 1.104 120.404 119.300 0.000 0.000 2.422 85 C HA -0.010 4.445 4.460 -0.008 0.000 0.279 85 C C 2.851 177.792 174.990 -0.081 0.000 1.305 85 C CA 0.683 59.671 59.018 -0.050 0.000 1.757 85 C CB -0.966 26.751 27.740 -0.039 0.000 1.962 85 C HN 0.355 nan 8.230 nan 0.000 0.499 86 A N 0.199 122.979 122.820 -0.066 0.000 1.972 86 A HA -0.096 4.219 4.320 -0.008 0.000 0.219 86 A C 2.252 179.766 177.584 -0.117 0.000 1.169 86 A CA 1.963 53.945 52.037 -0.092 0.000 0.635 86 A CB -0.586 18.375 19.000 -0.066 0.000 0.810 86 A HN 0.388 nan 8.150 nan 0.000 0.446 87 V N 0.244 120.064 119.914 -0.156 0.000 2.343 87 V HA -0.271 3.845 4.120 -0.008 0.000 0.247 87 V C 2.403 178.404 176.094 -0.156 0.000 1.051 87 V CA 2.044 64.215 62.300 -0.215 0.000 1.036 87 V CB -0.668 30.904 31.823 -0.419 0.000 0.654 87 V HN 0.599 nan 8.190 nan 0.000 0.451 88 I N 0.018 120.494 120.570 -0.158 0.000 2.226 88 I HA -0.290 3.876 4.170 -0.008 0.000 0.245 88 I C 2.636 178.695 176.117 -0.097 0.000 1.100 88 I CA 1.829 63.045 61.300 -0.140 0.000 1.374 88 I CB -0.437 37.480 38.000 -0.138 0.000 1.057 88 I HN 0.358 nan 8.210 nan 0.000 0.413 89 Q N 1.231 120.972 119.800 -0.098 0.000 2.079 89 Q HA -0.251 4.084 4.340 -0.008 0.000 0.200 89 Q C 2.139 178.099 176.000 -0.066 0.000 0.974 89 Q CA 1.756 57.507 55.803 -0.088 0.000 0.840 89 Q CB -0.418 28.246 28.738 -0.124 0.000 0.898 89 Q HN 0.477 nan 8.270 nan 0.000 0.430 90 Q N -0.593 119.167 119.800 -0.067 0.000 2.096 90 Q HA -0.134 4.202 4.340 -0.008 0.000 0.204 90 Q C 1.942 177.944 176.000 0.003 0.000 0.982 90 Q CA 1.663 57.451 55.803 -0.025 0.000 0.850 90 Q CB -0.043 28.691 28.738 -0.008 0.000 0.901 90 Q HN 0.519 nan 8.270 nan 0.000 0.422 91 L N -0.543 120.671 121.223 -0.014 0.000 2.209 91 L HA -0.042 4.294 4.340 -0.008 0.000 0.207 91 L C 2.495 179.363 176.870 -0.003 0.000 1.094 91 L CA 1.437 56.276 54.840 -0.002 0.000 0.790 91 L CB -0.270 41.784 42.059 -0.007 0.000 0.932 91 L HN 0.365 nan 8.230 nan 0.000 0.447 92 T N -5.055 109.492 114.554 -0.013 0.000 3.023 92 T HA 0.061 4.406 4.350 -0.008 0.000 0.249 92 T C 1.170 175.893 174.700 0.038 0.000 1.050 92 T CA -0.337 61.766 62.100 0.004 0.000 1.088 92 T CB 0.239 69.103 68.868 -0.007 0.000 0.946 92 T HN 0.093 nan 8.240 nan 0.000 0.480 93 R N 0.386 120.905 120.500 0.032 0.000 3.953 93 R HA -0.158 4.177 4.340 -0.008 0.000 0.340 93 R C 0.885 177.286 176.300 0.168 0.000 1.195 93 R CA 0.904 57.043 56.100 0.065 0.000 0.929 93 R CB -2.416 27.935 30.300 0.085 0.000 1.402 93 R HN 0.713 nan 8.270 nan 0.000 0.540 94 A N -0.217 122.692 122.820 0.148 0.000 2.431 94 A HA 0.174 4.489 4.320 -0.008 0.000 0.239 94 A C 0.879 178.585 177.584 0.204 0.000 1.230 94 A CA 0.838 53.038 52.037 0.273 0.000 0.928 94 A CB 0.458 19.564 19.000 0.177 0.000 1.006 94 A HN 0.296 nan 8.150 nan 0.000 0.520 95 T N -2.576 112.002 114.554 0.040 0.000 3.585 95 T HA 0.338 4.684 4.350 -0.008 0.000 0.252 95 T C -1.871 172.742 174.700 -0.144 0.000 1.382 95 T CA -0.973 61.107 62.100 -0.034 0.000 1.584 95 T CB 0.947 69.793 68.868 -0.038 0.000 0.892 95 T HN 0.100 nan 8.240 nan 0.000 0.671 96 P HA 0.026 nan 4.420 nan 0.000 0.226 96 P C -0.234 176.891 177.300 -0.292 0.000 1.153 96 P CA 0.472 63.365 63.100 -0.344 0.000 0.777 96 P CB 0.250 31.594 31.700 -0.593 0.000 0.794 97 N N -0.320 118.242 118.700 -0.230 0.000 2.319 97 N HA 0.340 5.075 4.740 -0.008 0.000 0.305 97 N C -0.857 174.567 175.510 -0.142 0.000 1.103 97 N CA -0.616 52.311 53.050 -0.205 0.000 0.815 97 N CB 2.753 41.155 38.487 -0.140 0.000 1.288 97 N HN -0.245 nan 8.380 nan 0.000 0.493 98 V N 0.711 120.533 119.914 -0.152 0.000 2.628 98 V HA 0.414 4.529 4.120 -0.008 0.000 0.306 98 V C 0.084 176.257 176.094 0.132 0.000 1.045 98 V CA -0.650 61.631 62.300 -0.031 0.000 0.905 98 V CB 1.905 33.712 31.823 -0.027 0.000 0.997 98 V HN 0.596 nan 8.190 nan 0.000 0.436 99 S N 4.720 120.499 115.700 0.132 0.000 2.442 99 S HA 0.669 5.135 4.470 -0.008 0.000 0.297 99 S C -0.385 174.445 174.600 0.383 0.000 1.131 99 S CA -0.461 57.883 58.200 0.240 0.000 1.092 99 S CB 0.761 64.094 63.200 0.221 0.000 0.998 99 S HN 0.466 nan 8.310 nan 0.000 0.478 100 L N 3.135 124.585 121.223 0.379 0.000 2.375 100 L HA 0.510 4.845 4.340 -0.008 0.000 0.268 100 L C 0.042 177.139 176.870 0.379 0.000 1.058 100 L CA -0.748 54.326 54.840 0.391 0.000 0.803 100 L CB 0.791 42.973 42.059 0.205 0.000 1.212 100 L HN 0.570 nan 8.230 nan 0.000 0.451 101 H N 3.096 122.348 119.070 0.304 0.000 2.658 101 H HA 0.456 5.007 4.556 -0.008 0.000 0.337 101 H C -1.040 174.255 175.328 -0.055 0.000 1.009 101 H CA -0.550 55.499 56.048 0.001 0.000 1.231 101 H CB 1.706 31.302 29.762 -0.276 0.000 1.508 101 H HN 0.224 nan 8.280 nan 0.000 0.517 102 I N 6.852 127.444 120.570 0.035 0.000 2.460 102 I HA 0.193 4.358 4.170 -0.008 0.000 0.298 102 I C -1.611 174.522 176.117 0.026 0.000 0.989 102 I CA -2.626 58.702 61.300 0.046 0.000 1.173 102 I CB 1.798 39.797 38.000 -0.000 0.000 1.338 102 I HN 0.458 nan 8.210 nan 0.000 0.456 103 P HA -0.023 nan 4.420 nan 0.000 0.249 103 P C 1.055 178.468 177.300 0.189 0.000 1.229 103 P CA 0.393 63.548 63.100 0.091 0.000 0.788 103 P CB 0.198 31.951 31.700 0.088 0.000 1.072 104 W N 1.777 123.115 121.300 0.064 0.000 2.321 104 W HA -0.108 4.548 4.660 -0.008 0.000 0.306 104 W C 0.914 177.466 176.519 0.055 0.000 1.217 104 W CA 1.070 58.444 57.345 0.048 0.000 1.257 104 W CB -1.743 27.745 29.460 0.046 0.000 1.145 104 W HN 0.103 nan 8.180 nan 0.000 0.509 105 D N -0.026 120.558 120.400 0.307 0.000 2.460 105 D HA 0.024 4.660 4.640 -0.008 0.000 0.229 105 D C 0.282 176.610 176.300 0.046 0.000 1.170 105 D CA 0.086 54.181 54.000 0.159 0.000 0.827 105 D CB -0.372 40.542 40.800 0.190 0.000 0.973 105 D HN 0.060 nan 8.370 nan 0.000 0.496 106 K N 1.183 121.619 120.400 0.060 0.000 2.451 106 K HA 0.313 4.628 4.320 -0.008 0.000 0.280 106 K C -0.455 176.134 176.600 -0.018 0.000 1.020 106 K CA 0.037 56.337 56.287 0.022 0.000 1.008 106 K CB 0.385 32.912 32.500 0.045 0.000 0.917 106 K HN 0.084 nan 8.250 nan 0.000 0.478 107 A N 3.599 126.404 122.820 -0.025 0.000 2.544 107 A HA 0.187 4.503 4.320 -0.008 0.000 0.291 107 A C -1.704 175.898 177.584 0.030 0.000 1.055 107 A CA -0.908 51.125 52.037 -0.006 0.000 0.651 107 A CB 0.678 19.605 19.000 -0.122 0.000 1.296 107 A HN 0.808 nan 8.150 nan 0.000 0.431 108 D N 0.840 121.293 120.400 0.089 0.000 2.434 108 D HA 0.373 5.009 4.640 -0.008 0.000 0.252 108 D C -1.493 174.840 176.300 0.054 0.000 1.185 108 D CA -0.828 53.214 54.000 0.071 0.000 0.886 108 D CB 0.949 41.805 40.800 0.092 0.000 1.148 108 D HN 0.116 nan 8.370 nan 0.000 0.483 109 P HA -0.217 nan 4.420 nan 0.000 0.215 109 P C 0.855 178.161 177.300 0.010 0.000 1.157 109 P CA 1.628 64.714 63.100 -0.024 0.000 0.874 109 P CB 0.158 31.838 31.700 -0.033 0.000 0.790 110 K N -0.336 120.083 120.400 0.032 0.000 2.103 110 K HA -0.188 4.128 4.320 -0.008 0.000 0.207 110 K C 2.105 178.752 176.600 0.078 0.000 1.048 110 K CA 1.338 57.653 56.287 0.047 0.000 0.930 110 K CB -0.380 32.142 32.500 0.038 0.000 0.716 110 K HN 0.301 nan 8.250 nan 0.000 0.444 111 E N 0.818 121.082 120.200 0.107 0.000 2.106 111 E HA -0.106 4.239 4.350 -0.008 0.000 0.192 111 E C 2.115 178.867 176.600 0.253 0.000 0.984 111 E CA 0.603 57.099 56.400 0.160 0.000 0.806 111 E CB 0.040 29.869 29.700 0.215 0.000 0.750 111 E HN 0.231 nan 8.360 nan 0.000 0.458 112 L N 0.713 122.071 121.223 0.225 0.000 2.027 112 L HA -0.200 4.135 4.340 -0.008 0.000 0.206 112 L C 2.555 179.587 176.870 0.269 0.000 1.074 112 L CA 1.063 56.035 54.840 0.221 0.000 0.745 112 L CB -0.299 41.725 42.059 -0.058 0.000 0.898 112 L HN 0.013 nan 8.230 nan 0.000 0.433 113 K N 0.541 121.037 120.400 0.160 0.000 2.063 113 K HA -0.159 4.156 4.320 -0.008 0.000 0.208 113 K C 1.973 178.708 176.600 0.225 0.000 1.048 113 K CA 1.680 58.119 56.287 0.253 0.000 0.928 113 K CB -0.394 32.185 32.500 0.131 0.000 0.713 113 K HN 0.260 nan 8.250 nan 0.000 0.442 114 A N 0.414 123.329 122.820 0.157 0.000 1.902 114 A HA -0.142 4.174 4.320 -0.008 0.000 0.217 114 A C 2.193 179.846 177.584 0.115 0.000 1.181 114 A CA 1.845 53.948 52.037 0.109 0.000 0.623 114 A CB -0.554 18.490 19.000 0.073 0.000 0.818 114 A HN 0.286 nan 8.150 nan 0.000 0.443 115 R N 0.027 120.631 120.500 0.173 0.000 2.092 115 R HA -0.014 4.321 4.340 -0.008 0.000 0.231 115 R C 2.150 178.539 176.300 0.149 0.000 1.119 115 R CA 1.706 57.906 56.100 0.168 0.000 0.970 115 R CB -1.343 29.129 30.300 0.287 0.000 0.864 115 R HN 0.401 nan 8.270 nan 0.000 0.440 116 G N 0.338 109.269 108.800 0.218 0.000 2.433 116 G HA2 -0.248 3.707 3.960 -0.008 0.000 0.216 116 G HA3 -0.248 3.707 3.960 -0.008 0.000 0.216 116 G C 1.006 175.890 174.900 -0.028 0.000 1.186 116 G CA 0.988 46.116 45.100 0.047 0.000 0.779 116 G HN 0.332 nan 8.290 nan 0.000 0.543 117 D N 1.119 121.538 120.400 0.033 0.000 2.149 117 D HA -0.072 4.563 4.640 -0.008 0.000 0.198 117 D C 2.778 179.059 176.300 -0.031 0.000 0.990 117 D CA 1.250 55.246 54.000 -0.007 0.000 0.839 117 D CB -0.405 40.410 40.800 0.024 0.000 0.948 117 D HN 0.328 nan 8.370 nan 0.000 0.460 118 A N 0.380 123.194 122.820 -0.010 0.000 1.969 118 A HA -0.056 4.260 4.320 -0.008 0.000 0.218 118 A C 2.244 179.787 177.584 -0.068 0.000 1.169 118 A CA 0.738 52.758 52.037 -0.028 0.000 0.635 118 A CB -0.469 18.529 19.000 -0.003 0.000 0.810 118 A HN 0.217 nan 8.150 nan 0.000 0.445 119 L N -1.509 119.674 121.223 -0.068 0.000 2.567 119 L HA 0.244 4.579 4.340 -0.008 0.000 0.225 119 L C 1.461 178.234 176.870 -0.161 0.000 1.119 119 L CA 0.487 55.264 54.840 -0.106 0.000 0.871 119 L CB -0.027 41.995 42.059 -0.061 0.000 1.036 119 L HN 0.540 nan 8.230 nan 0.000 0.459 120 G N 1.108 109.815 108.800 -0.155 0.000 2.171 120 G HA2 -0.243 3.712 3.960 -0.008 0.000 0.238 120 G HA3 -0.243 3.712 3.960 -0.008 0.000 0.238 120 G C -0.235 174.544 174.900 -0.202 0.000 1.039 120 G CA -0.187 44.807 45.100 -0.177 0.000 0.759 120 G HN 0.205 nan 8.290 nan 0.000 0.501 121 L N -0.218 120.869 121.223 -0.226 0.000 2.365 121 L HA 0.803 5.138 4.340 -0.008 0.000 0.273 121 L C 0.965 177.563 176.870 -0.453 0.000 1.000 121 L CA -0.551 54.096 54.840 -0.321 0.000 0.819 121 L CB 2.031 43.895 42.059 -0.325 0.000 1.284 121 L HN 0.241 nan 8.230 nan 0.000 0.418 122 G N 0.815 109.335 108.800 -0.465 0.000 2.705 122 G HA2 0.721 4.676 3.960 -0.008 0.000 0.299 122 G HA3 0.721 4.676 3.960 -0.008 0.000 0.299 122 G C -1.465 173.020 174.900 -0.693 0.000 1.315 122 G CA -0.376 44.449 45.100 -0.458 0.000 1.045 122 G HN 0.261 nan 8.290 nan 0.000 0.517 123 F N -0.130 119.800 119.950 -0.033 0.000 2.507 123 F HA 0.369 4.891 4.527 -0.008 0.000 0.325 123 F C 0.414 176.191 175.800 -0.038 0.000 1.116 123 F CA -0.871 57.119 58.000 -0.017 0.000 0.930 123 F CB 2.191 41.195 39.000 0.008 0.000 1.146 123 F HN 0.377 nan 8.300 nan 0.000 0.447 124 D N 1.161 121.645 120.400 0.140 0.000 2.475 124 D HA 0.526 5.162 4.640 -0.008 0.000 0.286 124 D C -0.103 176.236 176.300 0.064 0.000 1.205 124 D CA -0.286 53.755 54.000 0.067 0.000 1.092 124 D CB 1.349 42.190 40.800 0.069 0.000 1.147 124 D HN 0.610 nan 8.370 nan 0.000 0.575 125 A N 0.614 123.475 122.820 0.068 0.000 2.531 125 A HA 0.159 4.474 4.320 -0.008 0.000 0.236 125 A C 0.565 178.212 177.584 0.104 0.000 1.062 125 A CA 0.156 52.225 52.037 0.055 0.000 0.760 125 A CB 0.059 19.179 19.000 0.200 0.000 0.995 125 A HN 0.414 nan 8.150 nan 0.000 0.501 126 M N 2.134 121.771 119.600 0.062 0.000 2.255 126 M HA 0.221 4.696 4.480 -0.008 0.000 0.336 126 M C -0.008 176.321 176.300 0.048 0.000 1.135 126 M CA 0.124 55.472 55.300 0.079 0.000 1.145 126 M CB 0.328 32.988 32.600 0.101 0.000 1.473 126 M HN 0.663 nan 8.290 nan 0.000 0.462 127 N N 1.048 119.708 118.700 -0.066 0.000 2.399 127 N HA 0.307 5.042 4.740 -0.008 0.000 0.284 127 N C -0.880 174.414 175.510 -0.359 0.000 1.025 127 N CA -0.196 52.691 53.050 -0.273 0.000 0.885 127 N CB 1.832 39.922 38.487 -0.661 0.000 1.339 127 N HN 0.627 nan 8.380 nan 0.000 0.487 128 S N 1.584 117.197 115.700 -0.144 0.000 2.652 128 S HA 0.338 4.803 4.470 -0.008 0.000 0.270 128 S C 0.022 174.665 174.600 0.072 0.000 1.243 128 S CA -0.712 57.501 58.200 0.021 0.000 0.999 128 S CB 1.561 64.797 63.200 0.060 0.000 0.973 128 S HN 0.544 nan 8.310 nan 0.000 0.544 129 N N 0.809 119.566 118.700 0.095 0.000 2.664 129 N HA 0.244 4.979 4.740 -0.008 0.000 0.257 129 N C -0.628 174.448 175.510 -0.722 0.000 1.108 129 N CA -0.391 52.355 53.050 -0.507 0.000 0.822 129 N CB 1.193 39.224 38.487 -0.760 0.000 1.199 129 N HN 0.846 nan 8.380 nan 0.000 0.529 130 T N -0.013 114.169 114.554 -0.620 0.000 3.355 130 T HA 0.231 4.576 4.350 -0.008 0.000 0.276 130 T C 0.378 174.723 174.700 -0.591 0.000 1.003 130 T CA -0.510 61.094 62.100 -0.827 0.000 0.943 130 T CB -1.218 67.047 68.868 -1.004 0.000 1.158 130 T HN 0.261 nan 8.240 nan 0.000 0.513 131 F N 0.250 120.053 119.950 -0.244 0.000 2.683 131 F HA 0.661 5.183 4.527 -0.009 0.000 0.306 131 F C 0.112 175.911 175.800 -0.002 0.000 1.102 131 F CA -1.105 56.791 58.000 -0.173 0.000 1.244 131 F CB -0.206 38.641 39.000 -0.256 0.000 1.029 131 F HN 0.310 nan 8.300 nan 0.000 0.545 132 S N -1.283 114.362 115.700 -0.092 0.000 2.565 132 S HA 0.498 4.963 4.470 -0.008 0.000 0.269 132 S C -1.778 172.841 174.600 0.031 0.000 1.153 132 S CA -0.923 57.294 58.200 0.027 0.000 0.835 132 S CB 2.094 65.312 63.200 0.030 0.000 1.122 132 S HN 0.004 nan 8.310 nan 0.000 0.462 133 D N 1.271 121.678 120.400 0.011 0.000 2.198 133 D HA 0.688 5.323 4.640 -0.008 0.000 0.245 133 D C -0.001 176.266 176.300 -0.054 0.000 1.079 133 D CA 0.013 53.973 54.000 -0.066 0.000 0.854 133 D CB 1.704 42.445 40.800 -0.098 0.000 1.148 133 D HN 0.862 nan 8.370 nan 0.000 0.456 134 A N 3.091 125.862 122.820 -0.082 0.000 2.295 134 A HA 0.629 4.945 4.320 -0.008 0.000 0.318 134 A C -2.322 175.229 177.584 -0.055 0.000 1.134 134 A CA -1.344 50.666 52.037 -0.045 0.000 0.827 134 A CB 0.288 19.262 19.000 -0.043 0.000 1.136 134 A HN 0.324 nan 8.150 nan 0.000 0.493 135 P HA 0.290 nan 4.420 nan 0.000 0.266 135 P C 0.995 178.266 177.300 -0.048 0.000 1.195 135 P CA 1.813 64.892 63.100 -0.035 0.000 0.768 135 P CB 0.640 32.330 31.700 -0.016 0.000 0.838 136 G N 1.186 109.950 108.800 -0.059 0.000 2.184 136 G HA2 -0.315 3.640 3.960 -0.008 0.000 0.264 136 G HA3 -0.315 3.640 3.960 -0.008 0.000 0.264 136 G C 0.319 175.161 174.900 -0.098 0.000 0.975 136 G CA -0.017 45.042 45.100 -0.068 0.000 0.642 136 G HN 0.662 nan 8.290 nan 0.000 0.536 137 Q N 0.164 119.892 119.800 -0.121 0.000 2.300 137 Q HA 0.536 4.872 4.340 -0.008 0.000 0.280 137 Q C 1.771 177.639 176.000 -0.219 0.000 1.033 137 Q CA 0.615 56.315 55.803 -0.172 0.000 0.903 137 Q CB 0.696 29.300 28.738 -0.223 0.000 1.195 137 Q HN 0.702 nan 8.270 nan 0.000 0.386 138 A N 5.158 127.821 122.820 -0.261 0.000 1.930 138 A HA -0.080 4.235 4.320 -0.008 0.000 0.217 138 A C 0.172 177.361 177.584 -0.658 0.000 1.175 138 A CA 1.070 52.846 52.037 -0.434 0.000 0.627 138 A CB 0.018 18.739 19.000 -0.465 0.000 0.815 138 A HN 0.792 nan 8.150 nan 0.000 0.443 139 H N -0.842 118.092 119.070 -0.227 0.000 2.589 139 H HA 0.414 4.966 4.556 -0.007 0.000 0.351 139 H C -0.725 174.346 175.328 -0.429 0.000 1.074 139 H CA -0.555 55.332 56.048 -0.268 0.000 1.203 139 H CB 1.551 31.161 29.762 -0.252 0.000 1.558 139 H HN 0.227 nan 8.280 nan 0.000 0.522 140 S N 1.665 117.249 115.700 -0.194 0.000 2.580 140 S HA 0.090 4.555 4.470 -0.008 0.000 0.274 140 S C 0.073 174.569 174.600 -0.173 0.000 1.329 140 S CA -0.351 57.706 58.200 -0.238 0.000 1.036 140 S CB 0.269 63.411 63.200 -0.098 0.000 0.919 140 S HN 0.450 nan 8.310 nan 0.000 0.515 141 Y N 2.644 122.937 120.300 -0.012 0.000 2.532 141 Y HA 0.308 4.853 4.550 -0.009 0.000 0.283 141 Y C 1.784 177.690 175.900 0.009 0.000 1.181 141 Y CA -0.536 57.578 58.100 0.024 0.000 1.256 141 Y CB -0.491 37.948 38.460 -0.035 0.000 1.112 141 Y HN 0.734 nan 8.280 nan 0.000 0.521 142 K N 0.051 120.470 120.400 0.030 0.000 2.059 142 K HA -0.226 4.089 4.320 -0.008 0.000 0.212 142 K C 0.277 176.724 176.600 -0.256 0.000 1.050 142 K CA 1.958 58.118 56.287 -0.212 0.000 0.927 142 K CB -0.182 32.019 32.500 -0.500 0.000 0.714 142 K HN 0.301 nan 8.250 nan 0.000 0.447 143 Y N -0.197 120.206 120.300 0.172 0.000 2.571 143 Y HA 0.346 4.893 4.550 -0.005 0.000 0.275 143 Y C 0.627 176.527 175.900 0.001 0.000 1.179 143 Y CA 0.138 58.258 58.100 0.035 0.000 1.242 143 Y CB 0.941 39.339 38.460 -0.104 0.000 1.126 143 Y HN 0.314 nan 8.280 nan 0.000 0.524 144 G N -0.658 108.299 108.800 0.261 0.000 2.354 144 G HA2 0.206 4.162 3.960 -0.008 0.000 0.582 144 G HA3 0.206 4.162 3.960 -0.008 0.000 0.582 144 G C 0.013 175.109 174.900 0.325 0.000 1.316 144 G CA -0.232 44.995 45.100 0.211 0.000 0.995 144 G HN 0.303 nan 8.290 nan 0.000 0.573 145 S N -1.301 114.478 115.700 0.131 0.000 4.163 145 S HA 0.343 4.808 4.470 -0.008 0.000 0.164 145 S C 2.015 176.638 174.600 0.040 0.000 0.896 145 S CA 0.602 58.790 58.200 -0.021 0.000 1.125 145 S CB -0.228 62.618 63.200 -0.590 0.000 1.698 145 S HN 0.904 nan 8.310 nan 0.000 0.817 146 L N 2.815 124.025 121.223 -0.023 0.000 2.275 146 L HA 0.086 4.421 4.340 -0.008 0.000 0.215 146 L C 2.113 179.034 176.870 0.084 0.000 1.119 146 L CA 1.444 56.285 54.840 0.000 0.000 0.790 146 L CB -0.459 41.559 42.059 -0.067 0.000 0.919 146 L HN 0.707 nan 8.230 nan 0.000 0.443 147 S N -3.188 112.606 115.700 0.156 0.000 2.593 147 S HA 0.051 4.517 4.470 -0.008 0.000 0.236 147 S C 0.672 175.366 174.600 0.158 0.000 0.991 147 S CA -0.612 57.693 58.200 0.175 0.000 0.963 147 S CB -0.305 63.024 63.200 0.215 0.000 0.865 147 S HN 0.298 nan 8.310 nan 0.000 0.488 148 H N 2.846 121.965 119.070 0.082 0.000 2.948 148 H HA 0.052 4.604 4.556 -0.007 0.000 0.351 148 H C 1.632 176.996 175.328 0.060 0.000 1.079 148 H CA 1.698 57.802 56.048 0.093 0.000 1.407 148 H CB 1.458 31.288 29.762 0.114 0.000 1.373 148 H HN 0.454 nan 8.280 nan 0.000 0.605 149 T N 1.019 115.620 114.554 0.078 0.000 2.962 149 T HA -0.157 4.189 4.350 -0.008 0.000 0.270 149 T C 0.916 175.736 174.700 0.201 0.000 1.088 149 T CA 0.609 62.773 62.100 0.106 0.000 1.127 149 T CB -0.082 68.783 68.868 -0.006 0.000 0.883 149 T HN 0.435 nan 8.240 nan 0.000 0.493 150 N N 1.038 120.007 118.700 0.448 0.000 2.411 150 N HA 0.534 5.269 4.740 -0.008 0.000 0.259 150 N C 1.132 176.637 175.510 -0.008 0.000 1.103 150 N CA 0.329 53.460 53.050 0.136 0.000 0.954 150 N CB 1.069 39.553 38.487 -0.004 0.000 1.085 150 N HN 0.213 nan 8.380 nan 0.000 0.485 151 A N 4.024 126.825 122.820 -0.033 0.000 1.917 151 A HA -0.163 4.152 4.320 -0.008 0.000 0.219 151 A C 2.079 179.590 177.584 -0.121 0.000 1.182 151 A CA 2.016 54.020 52.037 -0.054 0.000 0.633 151 A CB -1.186 17.790 19.000 -0.040 0.000 0.819 151 A HN 0.777 nan 8.150 nan 0.000 0.448 152 A N -1.255 121.434 122.820 -0.218 0.000 1.972 152 A HA -0.058 4.257 4.320 -0.008 0.000 0.219 152 A C 2.262 179.583 177.584 -0.438 0.000 1.169 152 A CA 2.215 54.053 52.037 -0.332 0.000 0.635 152 A CB -1.084 17.630 19.000 -0.476 0.000 0.810 152 A HN 0.454 nan 8.150 nan 0.000 0.446 153 T N -0.398 113.858 114.554 -0.497 0.000 2.812 153 T HA -0.090 4.256 4.350 -0.008 0.000 0.264 153 T C 2.049 176.718 174.700 -0.052 0.000 1.042 153 T CA 1.296 63.199 62.100 -0.330 0.000 1.140 153 T CB -0.195 68.332 68.868 -0.569 0.000 0.870 153 T HN 0.515 nan 8.240 nan 0.000 0.445 154 R N 1.152 121.625 120.500 -0.045 0.000 2.081 154 R HA 0.056 4.391 4.340 -0.008 0.000 0.235 154 R C 2.842 179.140 176.300 -0.003 0.000 1.131 154 R CA 1.273 57.378 56.100 0.008 0.000 0.960 154 R CB -0.519 29.785 30.300 0.007 0.000 0.856 154 R HN 0.355 nan 8.270 nan 0.000 0.436 155 A N 1.233 124.037 122.820 -0.027 0.000 1.933 155 A HA -0.247 4.068 4.320 -0.008 0.000 0.218 155 A C 2.138 179.735 177.584 0.021 0.000 1.175 155 A CA 1.431 53.459 52.037 -0.015 0.000 0.628 155 A CB -0.514 18.469 19.000 -0.027 0.000 0.814 155 A HN 0.396 nan 8.150 nan 0.000 0.444 156 Q N -0.530 119.299 119.800 0.049 0.000 2.084 156 Q HA -0.117 4.218 4.340 -0.008 0.000 0.202 156 Q C 2.161 178.257 176.000 0.160 0.000 0.978 156 Q CA 1.548 57.417 55.803 0.110 0.000 0.844 156 Q CB -0.331 28.494 28.738 0.145 0.000 0.898 156 Q HN 0.591 nan 8.270 nan 0.000 0.426 157 A N 0.009 122.928 122.820 0.165 0.000 1.898 157 A HA -0.107 4.208 4.320 -0.008 0.000 0.216 157 A C 2.203 179.821 177.584 0.056 0.000 1.181 157 A CA 1.386 53.480 52.037 0.094 0.000 0.620 157 A CB -0.660 18.310 19.000 -0.050 0.000 0.819 157 A HN 0.301 nan 8.150 nan 0.000 0.442 158 V N 0.125 120.050 119.914 0.018 0.000 2.295 158 V HA -0.235 3.880 4.120 -0.008 0.000 0.246 158 V C 2.649 178.738 176.094 -0.009 0.000 1.049 158 V CA 2.425 64.714 62.300 -0.017 0.000 1.024 158 V CB -0.668 31.134 31.823 -0.036 0.000 0.648 158 V HN 0.702 nan 8.190 nan 0.000 0.447 159 E N -0.075 120.134 120.200 0.016 0.000 2.118 159 E HA -0.264 4.081 4.350 -0.008 0.000 0.195 159 E C 2.201 178.810 176.600 0.014 0.000 0.992 159 E CA 1.742 58.145 56.400 0.006 0.000 0.804 159 E CB -0.535 29.178 29.700 0.022 0.000 0.741 159 E HN 0.755 nan 8.360 nan 0.000 0.458 160 H N 0.095 119.153 119.070 -0.020 0.000 2.353 160 H HA -0.072 4.479 4.556 -0.008 0.000 0.300 160 H C 1.665 176.962 175.328 -0.053 0.000 1.090 160 H CA 1.663 57.695 56.048 -0.026 0.000 1.327 160 H CB 0.030 29.789 29.762 -0.004 0.000 1.383 160 H HN 0.199 nan 8.280 nan 0.000 0.508 161 N N 0.679 119.294 118.700 -0.142 0.000 2.166 161 N HA -0.112 4.623 4.740 -0.008 0.000 0.186 161 N C 2.344 177.737 175.510 -0.195 0.000 1.019 161 N CA 0.878 53.813 53.050 -0.191 0.000 0.856 161 N CB -0.022 38.419 38.487 -0.075 0.000 0.993 161 N HN 0.385 nan 8.380 nan 0.000 0.426 162 L N 1.210 122.340 121.223 -0.155 0.000 2.083 162 L HA -0.132 4.203 4.340 -0.008 0.000 0.209 162 L C 2.467 179.225 176.870 -0.186 0.000 1.083 162 L CA 1.027 55.767 54.840 -0.166 0.000 0.752 162 L CB -0.367 41.615 42.059 -0.127 0.000 0.899 162 L HN 0.233 nan 8.230 nan 0.000 0.433 163 E N -0.238 119.852 120.200 -0.182 0.000 2.110 163 E HA -0.228 4.117 4.350 -0.008 0.000 0.193 163 E C 2.321 178.804 176.600 -0.194 0.000 0.988 163 E CA 1.450 57.748 56.400 -0.171 0.000 0.804 163 E CB 0.027 29.638 29.700 -0.147 0.000 0.745 163 E HN 0.536 nan 8.360 nan 0.000 0.458 164 C N 0.396 119.540 119.300 -0.261 0.000 2.422 164 C HA -0.075 4.380 4.460 -0.008 0.000 0.279 164 C C 2.498 177.431 174.990 -0.095 0.000 1.305 164 C CA 0.327 59.229 59.018 -0.194 0.000 1.757 164 C CB -0.808 26.795 27.740 -0.229 0.000 1.962 164 C HN 0.496 nan 8.230 nan 0.000 0.499 165 I N 0.607 121.075 120.570 -0.171 0.000 2.252 165 I HA -0.142 4.023 4.170 -0.008 0.000 0.245 165 I C 2.564 178.495 176.117 -0.309 0.000 1.102 165 I CA 1.234 62.336 61.300 -0.330 0.000 1.385 165 I CB -0.534 37.145 38.000 -0.535 0.000 1.064 165 I HN 0.310 nan 8.210 nan 0.000 0.414 166 E N 0.830 120.894 120.200 -0.225 0.000 2.077 166 E HA -0.174 4.171 4.350 -0.008 0.000 0.193 166 E C 2.298 178.843 176.600 -0.092 0.000 0.989 166 E CA 1.198 57.498 56.400 -0.166 0.000 0.800 166 E CB -0.169 29.450 29.700 -0.135 0.000 0.746 166 E HN 0.394 nan 8.360 nan 0.000 0.452 167 I N 0.618 121.144 120.570 -0.073 0.000 2.226 167 I HA -0.146 4.019 4.170 -0.008 0.000 0.245 167 I C 2.432 178.545 176.117 -0.006 0.000 1.100 167 I CA 1.386 62.656 61.300 -0.050 0.000 1.374 167 I CB -1.701 36.261 38.000 -0.063 0.000 1.057 167 I HN 0.079 nan 8.210 nan 0.000 0.413 168 G N 1.168 110.021 108.800 0.090 0.000 2.418 168 G HA2 -0.243 3.712 3.960 -0.008 0.000 0.217 168 G HA3 -0.243 3.712 3.960 -0.008 0.000 0.217 168 G C 1.763 176.854 174.900 0.319 0.000 1.158 168 G CA 0.438 45.696 45.100 0.262 0.000 0.771 168 G HN 0.363 nan 8.290 nan 0.000 0.545 169 K N 0.643 121.199 120.400 0.260 0.000 2.147 169 K HA 0.017 4.332 4.320 -0.008 0.000 0.205 169 K C 2.773 179.435 176.600 0.104 0.000 1.049 169 K CA 0.989 57.395 56.287 0.198 0.000 0.936 169 K CB -0.168 32.316 32.500 -0.026 0.000 0.722 169 K HN 0.297 nan 8.250 nan 0.000 0.446 170 A N 1.556 124.402 122.820 0.043 0.000 2.119 170 A HA -0.028 4.287 4.320 -0.008 0.000 0.216 170 A C 1.931 179.524 177.584 0.015 0.000 1.152 170 A CA 0.762 52.808 52.037 0.016 0.000 0.708 170 A CB -0.466 18.526 19.000 -0.014 0.000 0.805 170 A HN 0.460 nan 8.150 nan 0.000 0.460 171 I N -6.366 114.206 120.570 0.002 0.000 4.139 171 I HA 0.523 4.688 4.170 -0.008 0.000 0.335 171 I C 1.081 177.277 176.117 0.132 0.000 1.327 171 I CA 0.636 61.924 61.300 -0.020 0.000 1.112 171 I CB 0.520 38.301 38.000 -0.364 0.000 1.058 171 I HN 0.279 nan 8.210 nan 0.000 0.396 172 G N 1.509 110.385 108.800 0.126 0.000 2.184 172 G HA2 -0.248 3.707 3.960 -0.008 0.000 0.206 172 G HA3 -0.248 3.707 3.960 -0.008 0.000 0.206 172 G C 0.304 175.248 174.900 0.074 0.000 0.995 172 G CA 0.182 45.358 45.100 0.126 0.000 0.651 172 G HN 0.517 nan 8.290 nan 0.000 0.511 173 S N -0.152 115.587 115.700 0.065 0.000 2.593 173 S HA 0.607 5.072 4.470 -0.008 0.000 0.269 173 S C 0.900 175.190 174.600 -0.517 0.000 1.334 173 S CA 0.342 58.465 58.200 -0.129 0.000 1.015 173 S CB 0.781 63.937 63.200 -0.073 0.000 0.912 173 S HN 0.189 nan 8.310 nan 0.000 0.541 174 K N 1.341 121.174 120.400 -0.946 0.000 2.644 174 K HA 0.468 4.783 4.320 -0.008 0.000 0.198 174 K C -0.591 174.990 176.600 -1.698 0.000 1.113 174 K CA -0.022 55.336 56.287 -1.549 0.000 1.073 174 K CB 0.727 32.825 32.500 -0.671 0.000 0.811 174 K HN 0.612 nan 8.250 nan 0.000 0.508 175 A N 0.687 122.539 122.820 -1.614 0.000 2.608 175 A HA 0.663 4.978 4.320 -0.008 0.000 0.292 175 A C -2.144 175.222 177.584 -0.363 0.000 1.066 175 A CA -0.726 50.812 52.037 -0.833 0.000 0.676 175 A CB 1.277 19.903 19.000 -0.624 0.000 1.277 175 A HN 0.088 nan 8.150 nan 0.000 0.413 176 L N 0.772 121.934 121.223 -0.101 0.000 2.376 176 L HA 0.769 5.104 4.340 -0.008 0.000 0.275 176 L C -0.494 176.403 176.870 0.045 0.000 0.987 176 L CA 0.265 55.150 54.840 0.074 0.000 0.828 176 L CB 2.061 44.218 42.059 0.163 0.000 1.249 176 L HN 0.658 nan 8.230 nan 0.000 0.409 177 T N 4.529 119.168 114.554 0.141 0.000 2.767 177 T HA 0.579 4.925 4.350 -0.008 0.000 0.288 177 T C -0.613 174.190 174.700 0.173 0.000 0.963 177 T CA -0.288 61.949 62.100 0.228 0.000 1.019 177 T CB 1.189 70.222 68.868 0.276 0.000 0.923 177 T HN 0.365 nan 8.240 nan 0.000 0.468 178 V N 4.566 124.597 119.914 0.196 0.000 2.326 178 V HA 0.431 4.546 4.120 -0.008 0.000 0.281 178 V C -0.920 175.331 176.094 0.262 0.000 1.015 178 V CA -0.987 61.424 62.300 0.185 0.000 0.823 178 V CB 0.785 32.688 31.823 0.134 0.000 1.009 178 V HN 0.907 nan 8.190 nan 0.000 0.436 179 W N 8.387 129.759 121.300 0.120 0.000 2.600 179 W HA 0.816 5.471 4.660 -0.007 0.000 0.325 179 W C -0.768 175.833 176.519 0.137 0.000 1.034 179 W CA -0.929 56.477 57.345 0.102 0.000 1.226 179 W CB 1.303 30.805 29.460 0.071 0.000 1.379 179 W HN 0.593 nan 8.180 nan 0.000 0.466 180 I N 2.763 122.794 120.570 -0.899 0.000 3.002 180 I HA 0.817 4.982 4.170 -0.008 0.000 0.310 180 I C 0.796 176.166 176.117 -1.246 0.000 1.087 180 I CA -1.175 59.617 61.300 -0.846 0.000 1.017 180 I CB 2.084 39.895 38.000 -0.316 0.000 1.226 180 I HN 0.637 nan 8.210 nan 0.000 0.443 181 G N 1.004 109.316 108.800 -0.814 0.000 2.939 181 G HA2 0.048 4.003 3.960 -0.008 0.000 0.210 181 G HA3 0.048 4.003 3.960 -0.008 0.000 0.210 181 G C 0.003 174.728 174.900 -0.292 0.000 1.160 181 G CA -0.112 44.651 45.100 -0.562 0.000 0.770 181 G HN 0.733 nan 8.290 nan 0.000 0.543 182 D N 0.926 121.187 120.400 -0.230 0.000 2.752 182 D HA 0.388 5.023 4.640 -0.008 0.000 0.225 182 D C 0.926 177.170 176.300 -0.093 0.000 1.104 182 D CA 1.840 55.778 54.000 -0.104 0.000 0.832 182 D CB 0.686 41.456 40.800 -0.049 0.000 1.161 182 D HN 0.389 nan 8.370 nan 0.000 0.505 183 G N 0.118 108.900 108.800 -0.030 0.000 2.356 183 G HA2 0.530 4.485 3.960 -0.008 0.000 0.281 183 G HA3 0.530 4.485 3.960 -0.008 0.000 0.281 183 G C -1.381 173.562 174.900 0.071 0.000 1.246 183 G CA -0.180 44.917 45.100 -0.005 0.000 0.889 183 G HN 0.765 nan 8.290 nan 0.000 0.486 184 S N -1.232 114.538 115.700 0.116 0.000 2.588 184 S HA 0.644 5.109 4.470 -0.008 0.000 0.275 184 S C -0.373 174.338 174.600 0.186 0.000 1.130 184 S CA -0.740 57.579 58.200 0.198 0.000 0.855 184 S CB 2.229 65.614 63.200 0.309 0.000 1.116 184 S HN 0.407 nan 8.310 nan 0.000 0.472 185 N N -0.412 118.353 118.700 0.108 0.000 2.220 185 N HA 0.409 5.144 4.740 -0.008 0.000 0.195 185 N C -1.413 173.780 175.510 -0.528 0.000 1.123 185 N CA 0.232 53.184 53.050 -0.164 0.000 0.874 185 N CB 0.029 38.319 38.487 -0.328 0.000 0.995 185 N HN 0.590 nan 8.380 nan 0.000 0.498 186 F N 0.016 120.036 119.950 0.118 0.000 2.578 186 F HA 0.451 4.973 4.527 -0.009 0.000 0.311 186 F C -2.274 173.321 175.800 -0.341 0.000 1.094 186 F CA -2.516 55.412 58.000 -0.120 0.000 0.923 186 F CB 1.846 40.810 39.000 -0.061 0.000 1.230 186 F HN -0.300 nan 8.300 nan 0.000 0.450 187 P HA 0.219 nan 4.420 nan 0.000 0.265 187 P C 0.708 177.906 177.300 -0.169 0.000 1.193 187 P CA 1.257 64.007 63.100 -0.584 0.000 0.765 187 P CB 0.730 32.128 31.700 -0.503 0.000 0.823 188 G N 2.299 111.023 108.800 -0.128 0.000 2.299 188 G HA2 -0.365 3.590 3.960 -0.008 0.000 0.237 188 G HA3 -0.365 3.590 3.960 -0.008 0.000 0.237 188 G C 1.294 176.154 174.900 -0.066 0.000 1.027 188 G CA 0.510 45.543 45.100 -0.111 0.000 0.619 188 G HN 0.567 nan 8.290 nan 0.000 0.513 189 Q N 0.668 120.474 119.800 0.010 0.000 2.112 189 Q HA 0.054 4.389 4.340 -0.008 0.000 0.206 189 Q C 0.956 176.962 176.000 0.010 0.000 0.987 189 Q CA 1.848 57.677 55.803 0.043 0.000 0.858 189 Q CB -0.100 28.741 28.738 0.173 0.000 0.905 189 Q HN 0.565 nan 8.270 nan 0.000 0.420 190 S N 0.567 116.282 115.700 0.025 0.000 2.566 190 S HA 0.307 4.772 4.470 -0.008 0.000 0.298 190 S C -0.857 173.682 174.600 -0.102 0.000 1.083 190 S CA -0.908 57.299 58.200 0.012 0.000 0.978 190 S CB 1.560 64.834 63.200 0.123 0.000 1.073 190 S HN 0.323 nan 8.310 nan 0.000 0.491 191 N N 1.747 120.410 118.700 -0.062 0.000 2.462 191 N HA 0.166 4.901 4.740 -0.008 0.000 0.242 191 N C 0.338 175.868 175.510 0.035 0.000 1.010 191 N CA -0.327 52.658 53.050 -0.107 0.000 0.939 191 N CB 0.130 38.590 38.487 -0.045 0.000 1.127 191 N HN 0.370 nan 8.380 nan 0.000 0.509 192 F N 2.124 122.099 119.950 0.042 0.000 2.063 192 F HA -0.219 4.306 4.527 -0.003 0.000 0.298 192 F C 2.462 178.294 175.800 0.053 0.000 1.105 192 F CA 1.332 59.344 58.000 0.021 0.000 1.215 192 F CB -1.281 37.714 39.000 -0.010 0.000 0.972 192 F HN 0.422 nan 8.300 nan 0.000 0.483 193 T N -0.240 114.471 114.554 0.261 0.000 2.737 193 T HA -0.139 4.206 4.350 -0.008 0.000 0.265 193 T C 2.116 176.925 174.700 0.181 0.000 1.038 193 T CA 1.362 63.589 62.100 0.212 0.000 1.144 193 T CB -0.211 68.745 68.868 0.146 0.000 0.866 193 T HN 0.165 nan 8.240 nan 0.000 0.434 194 R N 0.901 121.474 120.500 0.122 0.000 2.096 194 R HA 0.066 4.401 4.340 -0.008 0.000 0.235 194 R C 2.794 179.163 176.300 0.115 0.000 1.127 194 R CA 1.190 57.343 56.100 0.089 0.000 0.968 194 R CB -0.423 29.906 30.300 0.049 0.000 0.861 194 R HN 0.343 nan 8.270 nan 0.000 0.440 195 A N 0.681 123.589 122.820 0.147 0.000 1.902 195 A HA -0.192 4.124 4.320 -0.008 0.000 0.217 195 A C 1.907 179.637 177.584 0.243 0.000 1.181 195 A CA 1.096 53.232 52.037 0.164 0.000 0.623 195 A CB -0.563 18.532 19.000 0.158 0.000 0.818 195 A HN 0.334 nan 8.150 nan 0.000 0.443 196 F N 1.060 121.050 119.950 0.066 0.000 2.186 196 F HA -0.051 4.470 4.527 -0.010 0.000 0.299 196 F C 2.095 177.959 175.800 0.107 0.000 1.090 196 F CA 1.569 59.604 58.000 0.058 0.000 1.307 196 F CB -0.438 38.565 39.000 0.004 0.000 1.019 196 F HN 0.394 nan 8.300 nan 0.000 0.489 197 E N -0.190 120.044 120.200 0.057 0.000 2.077 197 E HA -0.209 4.136 4.350 -0.008 0.000 0.193 197 E C 2.333 178.909 176.600 -0.040 0.000 0.989 197 E CA 1.178 57.538 56.400 -0.066 0.000 0.800 197 E CB -0.180 29.514 29.700 -0.010 0.000 0.746 197 E HN 0.410 nan 8.360 nan 0.000 0.452 198 R N -0.080 120.443 120.500 0.039 0.000 2.081 198 R HA -0.165 4.170 4.340 -0.008 0.000 0.235 198 R C 2.354 178.681 176.300 0.045 0.000 1.131 198 R CA 1.407 57.531 56.100 0.040 0.000 0.960 198 R CB -0.448 29.896 30.300 0.074 0.000 0.856 198 R HN 0.276 nan 8.270 nan 0.000 0.436 199 Y N 1.716 122.001 120.300 -0.024 0.000 2.145 199 Y HA -0.199 4.346 4.550 -0.009 0.000 0.286 199 Y C 1.980 177.821 175.900 -0.099 0.000 1.145 199 Y CA 1.497 59.585 58.100 -0.020 0.000 1.148 199 Y CB -0.304 38.206 38.460 0.082 0.000 0.981 199 Y HN -0.065 nan 8.280 nan 0.000 0.507 200 L N -0.799 120.378 121.223 -0.076 0.000 2.046 200 L HA -0.241 4.094 4.340 -0.008 0.000 0.208 200 L C 2.844 179.585 176.870 -0.215 0.000 1.077 200 L CA 1.686 56.391 54.840 -0.225 0.000 0.747 200 L CB -0.840 41.003 42.059 -0.360 0.000 0.896 200 L HN 0.267 nan 8.230 nan 0.000 0.432 201 S N -0.444 115.159 115.700 -0.161 0.000 2.368 201 S HA -0.146 4.319 4.470 -0.008 0.000 0.224 201 S C 2.109 176.628 174.600 -0.134 0.000 1.029 201 S CA 1.177 59.300 58.200 -0.128 0.000 0.988 201 S CB -0.051 63.097 63.200 -0.087 0.000 0.838 201 S HN 0.432 nan 8.310 nan 0.000 0.462 202 A N 1.685 124.411 122.820 -0.157 0.000 1.898 202 A HA 0.046 4.361 4.320 -0.008 0.000 0.216 202 A C 2.243 179.706 177.584 -0.202 0.000 1.181 202 A CA 1.436 53.378 52.037 -0.159 0.000 0.620 202 A CB -0.547 18.361 19.000 -0.154 0.000 0.819 202 A HN 0.539 nan 8.150 nan 0.000 0.442 203 M N -0.391 119.017 119.600 -0.321 0.000 2.296 203 M HA -0.076 4.399 4.480 -0.008 0.000 0.265 203 M C 2.418 178.644 176.300 -0.124 0.000 1.064 203 M CA 1.345 56.475 55.300 -0.282 0.000 1.109 203 M CB -1.294 31.046 32.600 -0.433 0.000 1.396 203 M HN 0.507 nan 8.290 nan 0.000 0.430 204 A N 0.167 122.907 122.820 -0.133 0.000 1.972 204 A HA -0.158 4.157 4.320 -0.008 0.000 0.219 204 A C 2.039 179.609 177.584 -0.022 0.000 1.169 204 A CA 1.475 53.460 52.037 -0.088 0.000 0.635 204 A CB -0.547 18.379 19.000 -0.123 0.000 0.810 204 A HN 0.564 nan 8.150 nan 0.000 0.446 205 E N -0.335 119.834 120.200 -0.052 0.000 2.106 205 E HA -0.096 4.249 4.350 -0.008 0.000 0.192 205 E C 1.808 178.388 176.600 -0.033 0.000 0.984 205 E CA 1.048 57.424 56.400 -0.041 0.000 0.806 205 E CB -0.241 29.425 29.700 -0.057 0.000 0.750 205 E HN 0.706 nan 8.360 nan 0.000 0.458 206 I N 0.271 120.816 120.570 -0.042 0.000 2.315 206 I HA -0.254 3.912 4.170 -0.008 0.000 0.248 206 I C 2.339 178.438 176.117 -0.028 0.000 1.117 206 I CA 0.877 62.145 61.300 -0.054 0.000 1.404 206 I CB -0.226 37.735 38.000 -0.065 0.000 1.071 206 I HN 0.109 nan 8.210 nan 0.000 0.419 207 Y N 2.268 122.507 120.300 -0.100 0.000 2.207 207 Y HA -0.268 4.277 4.550 -0.007 0.000 0.287 207 Y C 2.387 178.236 175.900 -0.085 0.000 1.156 207 Y CA 1.675 59.726 58.100 -0.082 0.000 1.182 207 Y CB -0.164 38.252 38.460 -0.073 0.000 0.979 207 Y HN 0.004 nan 8.280 nan 0.000 0.521 208 K N -0.914 119.553 120.400 0.111 0.000 2.280 208 K HA -0.099 4.216 4.320 -0.008 0.000 0.202 208 K C 1.961 178.511 176.600 -0.084 0.000 1.047 208 K CA 0.983 57.289 56.287 0.032 0.000 0.942 208 K CB -0.433 32.077 32.500 0.017 0.000 0.739 208 K HN 0.441 nan 8.250 nan 0.000 0.457 209 G N 0.740 109.461 108.800 -0.132 0.000 2.985 209 G HA2 0.066 4.021 3.960 -0.008 0.000 0.209 209 G HA3 0.066 4.021 3.960 -0.008 0.000 0.209 209 G C 0.292 175.009 174.900 -0.304 0.000 1.165 209 G CA -0.284 44.697 45.100 -0.198 0.000 0.776 209 G HN 0.032 nan 8.290 nan 0.000 0.541 210 L N 1.538 122.569 121.223 -0.321 0.000 2.360 210 L HA 0.275 4.610 4.340 -0.008 0.000 0.276 210 L C -1.937 174.736 176.870 -0.328 0.000 1.121 210 L CA -1.754 52.857 54.840 -0.381 0.000 0.845 210 L CB 1.303 43.124 42.059 -0.397 0.000 1.143 210 L HN -0.074 nan 8.230 nan 0.000 0.452 211 P HA 0.020 nan 4.420 nan 0.000 0.271 211 P C 0.123 177.383 177.300 -0.067 0.000 1.244 211 P CA -0.379 62.580 63.100 -0.235 0.000 0.793 211 P CB 0.593 32.117 31.700 -0.294 0.000 0.984 212 D N 0.494 120.878 120.400 -0.027 0.000 2.149 212 D HA -0.162 4.474 4.640 -0.008 0.000 0.198 212 D C 0.784 177.108 176.300 0.040 0.000 0.990 212 D CA 1.523 55.523 54.000 -0.000 0.000 0.839 212 D CB -0.352 40.451 40.800 0.004 0.000 0.948 212 D HN 0.553 nan 8.370 nan 0.000 0.460 213 D N -1.341 119.119 120.400 0.100 0.000 2.395 213 D HA -0.029 4.606 4.640 -0.008 0.000 0.226 213 D C -0.038 176.335 176.300 0.121 0.000 1.146 213 D CA -0.418 53.638 54.000 0.093 0.000 0.830 213 D CB -0.626 40.216 40.800 0.071 0.000 0.958 213 D HN 0.093 nan 8.370 nan 0.000 0.501 214 W N 1.124 122.343 121.300 -0.135 0.000 2.509 214 W HA 0.488 5.143 4.660 -0.008 0.000 0.351 214 W C 0.457 176.834 176.519 -0.236 0.000 1.107 214 W CA -0.689 56.548 57.345 -0.179 0.000 1.264 214 W CB 1.353 30.695 29.460 -0.197 0.000 1.312 214 W HN -0.396 nan 8.180 nan 0.000 0.608 215 K N 1.727 122.023 120.400 -0.174 0.000 2.328 215 K HA 0.632 4.947 4.320 -0.008 0.000 0.246 215 K C -1.734 174.566 176.600 -0.499 0.000 0.955 215 K CA -1.321 54.748 56.287 -0.363 0.000 0.817 215 K CB 2.337 34.507 32.500 -0.550 0.000 1.208 215 K HN 0.216 nan 8.250 nan 0.000 0.432 216 L N 2.893 123.883 121.223 -0.389 0.000 2.319 216 L HA 0.486 4.821 4.340 -0.008 0.000 0.281 216 L C -1.739 175.047 176.870 -0.140 0.000 1.005 216 L CA -0.303 54.394 54.840 -0.238 0.000 0.828 216 L CB 0.561 42.595 42.059 -0.041 0.000 1.227 216 L HN 0.376 nan 8.230 nan 0.000 0.415 217 F N 3.090 123.080 119.950 0.066 0.000 2.388 217 F HA 0.565 5.087 4.527 -0.008 0.000 0.358 217 F C 0.599 176.446 175.800 0.080 0.000 1.122 217 F CA -0.858 57.172 58.000 0.050 0.000 1.056 217 F CB 1.467 40.466 39.000 -0.001 0.000 1.155 217 F HN 0.530 nan 8.300 nan 0.000 0.461 218 S N 1.675 117.555 115.700 0.301 0.000 2.541 218 S HA 0.543 5.009 4.470 -0.008 0.000 0.283 218 S C -0.602 174.130 174.600 0.219 0.000 1.196 218 S CA -0.873 57.489 58.200 0.270 0.000 1.062 218 S CB 2.019 65.403 63.200 0.307 0.000 1.009 218 S HN 0.693 nan 8.310 nan 0.000 0.502 219 E N 2.433 122.762 120.200 0.214 0.000 2.165 219 E HA 0.219 4.564 4.350 -0.008 0.000 0.266 219 E C -0.381 176.345 176.600 0.210 0.000 0.889 219 E CA -0.794 55.683 56.400 0.128 0.000 0.756 219 E CB 0.668 30.420 29.700 0.086 0.000 1.131 219 E HN 0.926 nan 8.360 nan 0.000 0.411 220 H N 3.141 122.302 119.070 0.151 0.000 2.505 220 H HA 0.524 5.076 4.556 -0.008 0.000 0.355 220 H C -0.856 174.560 175.328 0.147 0.000 1.179 220 H CA -0.708 55.406 56.048 0.109 0.000 1.343 220 H CB 1.385 31.179 29.762 0.055 0.000 1.501 220 H HN 0.390 nan 8.280 nan 0.000 0.569 221 K N 2.675 123.161 120.400 0.143 0.000 2.571 221 K HA 0.101 4.417 4.320 -0.008 0.000 0.252 221 K C 0.659 177.227 176.600 -0.054 0.000 0.956 221 K CA -0.573 55.671 56.287 -0.071 0.000 0.822 221 K CB 2.595 34.975 32.500 -0.199 0.000 1.286 221 K HN 0.706 nan 8.250 nan 0.000 0.439 222 M N 3.357 122.926 119.600 -0.051 0.000 2.080 222 M HA -0.119 4.357 4.480 -0.008 0.000 0.260 222 M C -0.361 176.016 176.300 0.127 0.000 1.068 222 M CA 1.744 57.083 55.300 0.065 0.000 1.109 222 M CB 0.118 32.843 32.600 0.209 0.000 1.342 222 M HN 0.618 nan 8.290 nan 0.000 0.405 223 Y N -2.486 117.771 120.300 -0.072 0.000 2.725 223 Y HA 0.519 5.064 4.550 -0.008 0.000 0.333 223 Y C -1.104 174.734 175.900 -0.104 0.000 1.242 223 Y CA -1.727 56.324 58.100 -0.081 0.000 1.059 223 Y CB 0.314 38.791 38.460 0.027 0.000 1.306 223 Y HN 0.323 nan 8.280 nan 0.000 0.454 224 E N 1.632 121.704 120.200 -0.213 0.000 7.504 224 E HA -0.112 4.233 4.350 -0.008 0.000 0.337 224 E C -2.377 174.117 176.600 -0.176 0.000 0.701 224 E CA 0.455 56.659 56.400 -0.326 0.000 1.302 224 E CB 0.170 29.798 29.700 -0.119 0.000 0.927 224 E HN 0.663 nan 8.360 nan 0.000 0.263 225 P HA -0.014 nan 4.420 nan 0.000 0.233 225 P C 0.223 177.023 177.300 -0.833 0.000 1.167 225 P CA 1.121 63.966 63.100 -0.424 0.000 0.770 225 P CB 0.219 31.835 31.700 -0.139 0.000 0.837 226 A N -0.220 122.255 122.820 -0.575 0.000 2.328 226 A HA 0.420 4.735 4.320 -0.008 0.000 0.284 226 A C -0.083 177.197 177.584 -0.506 0.000 1.160 226 A CA -0.372 51.401 52.037 -0.439 0.000 0.818 226 A CB -0.258 18.632 19.000 -0.183 0.000 1.087 226 A HN -0.039 nan 8.150 nan 0.000 0.504 227 F N 1.150 121.136 119.950 0.059 0.000 2.639 227 F HA 0.206 4.728 4.527 -0.008 0.000 0.302 227 F C 0.878 176.709 175.800 0.052 0.000 1.097 227 F CA 0.075 58.105 58.000 0.051 0.000 1.294 227 F CB -0.081 38.923 39.000 0.008 0.000 1.027 227 F HN 0.805 nan 8.300 nan 0.000 0.550 228 Y N -0.122 120.212 120.300 0.056 0.000 2.921 228 Y HA 0.361 4.905 4.550 -0.009 0.000 0.246 228 Y C 0.560 176.491 175.900 0.050 0.000 1.030 228 Y CA 0.314 58.441 58.100 0.044 0.000 1.338 228 Y CB 0.200 38.680 38.460 0.033 0.000 1.493 228 Y HN -0.149 nan 8.280 nan 0.000 0.452 229 S N -0.099 115.460 115.700 -0.234 0.000 2.569 229 S HA 0.753 5.219 4.470 -0.008 0.000 0.280 229 S C -1.053 173.459 174.600 -0.147 0.000 1.111 229 S CA -0.401 57.603 58.200 -0.327 0.000 0.887 229 S CB 2.174 65.205 63.200 -0.280 0.000 1.095 229 S HN 0.127 nan 8.310 nan 0.000 0.476 230 T N 2.213 116.647 114.554 -0.200 0.000 2.881 230 T HA 0.415 4.760 4.350 -0.008 0.000 0.290 230 T C 1.209 175.779 174.700 -0.217 0.000 1.000 230 T CA -0.620 61.382 62.100 -0.164 0.000 0.978 230 T CB 1.622 70.408 68.868 -0.138 0.000 0.997 230 T HN 0.519 nan 8.240 nan 0.000 0.443 231 V N 2.861 122.659 119.914 -0.193 0.000 2.255 231 V HA -0.080 4.036 4.120 -0.008 0.000 0.247 231 V C 1.252 177.109 176.094 -0.394 0.000 1.051 231 V CA 1.462 63.609 62.300 -0.255 0.000 1.018 231 V CB -0.219 31.488 31.823 -0.194 0.000 0.641 231 V HN 0.715 nan 8.190 nan 0.000 0.445 232 V N 3.118 122.826 119.914 -0.343 0.000 2.184 232 V HA 0.136 4.251 4.120 -0.008 0.000 0.262 232 V C 1.247 177.259 176.094 -0.137 0.000 1.209 232 V CA -0.030 62.102 62.300 -0.280 0.000 1.070 232 V CB 0.587 32.288 31.823 -0.202 0.000 1.244 232 V HN 0.624 nan 8.190 nan 0.000 0.477 233 Q N 2.264 121.946 119.800 -0.196 0.000 2.212 233 Q HA 0.000 4.336 4.340 -0.008 0.000 0.199 233 Q C 0.177 176.154 176.000 -0.038 0.000 0.950 233 Q CA 1.463 57.192 55.803 -0.124 0.000 0.863 233 Q CB 0.481 29.095 28.738 -0.207 0.000 0.944 233 Q HN 0.773 nan 8.270 nan 0.000 0.465 234 D N -1.952 118.381 120.400 -0.111 0.000 2.752 234 D HA 0.048 4.683 4.640 -0.008 0.000 0.313 234 D C 0.876 176.912 176.300 -0.439 0.000 1.225 234 D CA -0.510 53.392 54.000 -0.164 0.000 0.976 234 D CB -0.879 39.856 40.800 -0.108 0.000 1.443 234 D HN 0.140 nan 8.370 nan 0.000 0.515 235 W N 0.554 121.397 121.300 -0.762 0.000 2.465 235 W HA 0.120 4.777 4.660 -0.005 0.000 0.268 235 W C 1.021 177.415 176.519 -0.209 0.000 1.242 235 W CA 1.038 58.019 57.345 -0.606 0.000 1.248 235 W CB -1.253 27.964 29.460 -0.404 0.000 1.118 235 W HN 0.444 nan 8.180 nan 0.000 0.587 236 G N 1.573 109.735 108.800 -1.063 0.000 2.404 236 G HA2 -0.251 3.705 3.960 -0.008 0.000 0.215 236 G HA3 -0.251 3.705 3.960 -0.008 0.000 0.215 236 G C 1.508 176.145 174.900 -0.439 0.000 1.174 236 G CA 2.042 46.560 45.100 -0.970 0.000 0.780 236 G HN 0.285 nan 8.290 nan 0.000 0.537 237 T N 0.965 115.291 114.554 -0.381 0.000 2.746 237 T HA -0.127 4.218 4.350 -0.008 0.000 0.267 237 T C 2.356 176.993 174.700 -0.105 0.000 1.039 237 T CA 1.237 63.144 62.100 -0.321 0.000 1.142 237 T CB -0.271 68.296 68.868 -0.502 0.000 0.866 237 T HN 0.212 nan 8.240 nan 0.000 0.444 238 N N 0.488 119.151 118.700 -0.063 0.000 2.104 238 N HA -0.117 4.619 4.740 -0.008 0.000 0.190 238 N C 1.574 177.162 175.510 0.129 0.000 1.024 238 N CA 1.201 54.313 53.050 0.104 0.000 0.853 238 N CB -0.478 38.137 38.487 0.212 0.000 1.008 238 N HN 0.486 nan 8.380 nan 0.000 0.424 239 Y N 1.194 121.494 120.300 -0.001 0.000 2.181 239 Y HA -0.072 4.473 4.550 -0.009 0.000 0.288 239 Y C 2.148 178.061 175.900 0.020 0.000 1.146 239 Y CA 1.381 59.494 58.100 0.021 0.000 1.164 239 Y CB -0.421 37.989 38.460 -0.084 0.000 0.982 239 Y HN 0.052 nan 8.280 nan 0.000 0.515 240 L N -0.474 120.725 121.223 -0.040 0.000 2.079 240 L HA -0.251 4.084 4.340 -0.008 0.000 0.210 240 L C 2.381 179.245 176.870 -0.011 0.000 1.081 240 L CA 1.475 56.299 54.840 -0.026 0.000 0.752 240 L CB -0.584 41.568 42.059 0.154 0.000 0.896 240 L HN 0.289 nan 8.230 nan 0.000 0.433 241 I N -0.166 120.472 120.570 0.113 0.000 2.133 241 I HA -0.275 3.890 4.170 -0.008 0.000 0.238 241 I C 2.842 178.966 176.117 0.013 0.000 1.074 241 I CA 1.271 62.655 61.300 0.140 0.000 1.342 241 I CB -0.507 37.674 38.000 0.303 0.000 1.053 241 I HN 0.180 nan 8.210 nan 0.000 0.404 242 A N 0.038 122.851 122.820 -0.011 0.000 1.908 242 A HA -0.298 4.017 4.320 -0.008 0.000 0.218 242 A C 2.239 179.743 177.584 -0.134 0.000 1.181 242 A CA 2.019 54.041 52.037 -0.024 0.000 0.627 242 A CB -0.681 18.335 19.000 0.027 0.000 0.818 242 A HN 0.417 nan 8.150 nan 0.000 0.445 243 Q N -0.463 119.137 119.800 -0.334 0.000 2.124 243 Q HA -0.097 4.238 4.340 -0.008 0.000 0.202 243 Q C 2.028 177.916 176.000 -0.187 0.000 0.977 243 Q CA 2.402 58.014 55.803 -0.319 0.000 0.850 243 Q CB -0.815 27.582 28.738 -0.569 0.000 0.901 243 Q HN 0.595 nan 8.270 nan 0.000 0.429 244 T N 0.527 114.975 114.554 -0.177 0.000 2.777 244 T HA -0.040 4.305 4.350 -0.008 0.000 0.266 244 T C 1.677 176.251 174.700 -0.210 0.000 1.040 244 T CA 1.210 63.214 62.100 -0.159 0.000 1.141 244 T CB -0.178 68.602 68.868 -0.146 0.000 0.868 244 T HN 0.213 nan 8.240 nan 0.000 0.444 245 L N 0.136 121.221 121.223 -0.229 0.000 2.027 245 L HA 0.207 4.543 4.340 -0.008 0.000 0.206 245 L C 1.519 177.967 176.870 -0.702 0.000 1.074 245 L CA 0.891 55.474 54.840 -0.427 0.000 0.745 245 L CB -0.668 41.238 42.059 -0.254 0.000 0.898 245 L HN 0.517 nan 8.230 nan 0.000 0.433 246 G N -2.520 106.084 108.800 -0.327 0.000 2.369 246 G HA2 -0.018 3.937 3.960 -0.008 0.000 0.307 246 G HA3 -0.018 3.937 3.960 -0.008 0.000 0.307 246 G C -2.605 172.366 174.900 0.119 0.000 1.327 246 G CA -0.565 44.437 45.100 -0.163 0.000 0.963 246 G HN -0.250 nan 8.290 nan 0.000 0.590 247 P HA -0.052 nan 4.420 nan 0.000 0.217 247 P C 1.521 178.938 177.300 0.195 0.000 1.148 247 P CA 1.520 64.721 63.100 0.168 0.000 0.828 247 P CB 0.085 31.869 31.700 0.141 0.000 0.783 248 K N -1.255 119.304 120.400 0.266 0.000 2.459 248 K HA 0.214 4.529 4.320 -0.008 0.000 0.193 248 K C 0.706 177.389 176.600 0.138 0.000 1.030 248 K CA -0.028 56.326 56.287 0.112 0.000 1.026 248 K CB 0.117 32.533 32.500 -0.139 0.000 0.809 248 K HN 0.078 nan 8.250 nan 0.000 0.504 249 A N 1.742 124.743 122.820 0.300 0.000 2.276 249 A HA 0.347 4.663 4.320 -0.008 0.000 0.316 249 A C -0.498 177.212 177.584 0.211 0.000 1.229 249 A CA -0.446 51.738 52.037 0.246 0.000 0.851 249 A CB 0.627 19.793 19.000 0.277 0.000 1.165 249 A HN 0.103 nan 8.150 nan 0.000 0.513 250 Q N 0.318 120.281 119.800 0.271 0.000 2.605 250 Q HA 0.498 4.834 4.340 -0.008 0.000 0.296 250 Q C -1.377 174.801 176.000 0.297 0.000 1.056 250 Q CA -0.832 55.146 55.803 0.292 0.000 0.778 250 Q CB 2.188 31.130 28.738 0.341 0.000 1.497 250 Q HN 0.765 nan 8.270 nan 0.000 0.443 251 C N 1.327 120.744 119.300 0.195 0.000 2.341 251 C HA 0.626 5.082 4.460 -0.008 0.000 0.338 251 C C -0.246 174.714 174.990 -0.051 0.000 1.257 251 C CA -0.679 58.428 59.018 0.149 0.000 1.883 251 C CB -0.131 27.742 27.740 0.222 0.000 2.334 251 C HN 0.644 nan 8.230 nan 0.000 0.524 252 L N 3.355 124.521 121.223 -0.095 0.000 2.295 252 L HA 0.682 5.017 4.340 -0.008 0.000 0.285 252 L C -0.736 175.926 176.870 -0.346 0.000 1.035 252 L CA -0.081 54.549 54.840 -0.351 0.000 0.806 252 L CB 1.007 42.826 42.059 -0.400 0.000 1.214 252 L HN 0.549 nan 8.230 nan 0.000 0.426 253 V N 4.404 124.050 119.914 -0.447 0.000 2.347 253 V HA 0.296 4.411 4.120 -0.008 0.000 0.280 253 V C -0.411 175.511 176.094 -0.287 0.000 1.021 253 V CA -0.575 61.541 62.300 -0.307 0.000 0.847 253 V CB 1.240 32.905 31.823 -0.263 0.000 0.990 253 V HN 0.661 nan 8.190 nan 0.000 0.444 254 D N 4.380 124.558 120.400 -0.369 0.000 2.329 254 D HA 0.306 4.941 4.640 -0.008 0.000 0.232 254 D C 1.141 177.351 176.300 -0.151 0.000 1.088 254 D CA -0.377 53.381 54.000 -0.403 0.000 0.835 254 D CB 1.777 41.944 40.800 -1.054 0.000 1.078 254 D HN 0.380 nan 8.370 nan 0.000 0.495 255 L N 2.900 124.130 121.223 0.011 0.000 2.089 255 L HA -0.157 4.178 4.340 -0.008 0.000 0.213 255 L C 2.085 179.090 176.870 0.225 0.000 1.079 255 L CA 1.657 56.589 54.840 0.154 0.000 0.758 255 L CB -0.337 41.797 42.059 0.124 0.000 0.891 255 L HN 0.476 nan 8.230 nan 0.000 0.433 256 G N -2.532 106.330 108.800 0.102 0.000 3.181 256 G HA2 -0.032 3.923 3.960 -0.008 0.000 0.219 256 G HA3 -0.032 3.923 3.960 -0.008 0.000 0.219 256 G C 0.787 175.814 174.900 0.213 0.000 1.182 256 G CA -0.265 44.931 45.100 0.160 0.000 0.791 256 G HN 0.531 nan 8.290 nan 0.000 0.537 257 H N -0.119 118.874 119.070 -0.128 0.000 2.507 257 H HA 0.188 4.740 4.556 -0.008 0.000 0.294 257 H C -0.037 175.047 175.328 -0.406 0.000 1.064 257 H CA -0.478 55.378 56.048 -0.320 0.000 1.138 257 H CB 0.395 29.894 29.762 -0.437 0.000 1.515 257 H HN 0.339 nan 8.280 nan 0.000 0.547 258 H N -0.041 119.149 119.070 0.200 0.000 2.670 258 H HA 0.432 4.983 4.556 -0.008 0.000 0.361 258 H C 0.090 175.524 175.328 0.178 0.000 1.169 258 H CA -0.816 55.348 56.048 0.193 0.000 1.198 258 H CB 1.600 31.460 29.762 0.164 0.000 1.700 258 H HN 0.236 nan 8.280 nan 0.000 0.542 259 A N 2.368 125.356 122.820 0.279 0.000 2.448 259 A HA 0.213 4.528 4.320 -0.008 0.000 0.239 259 A C -2.133 175.559 177.584 0.180 0.000 1.080 259 A CA -0.974 51.188 52.037 0.208 0.000 0.779 259 A CB -0.671 18.419 19.000 0.150 0.000 1.026 259 A HN 0.409 nan 8.150 nan 0.000 0.499 260 P HA 0.079 nan 4.420 nan 0.000 0.265 260 P C 0.016 177.367 177.300 0.085 0.000 1.193 260 P CA 0.558 63.725 63.100 0.112 0.000 0.765 260 P CB 0.238 31.996 31.700 0.096 0.000 0.823 261 N N -1.360 117.380 118.700 0.067 0.000 2.936 261 N HA -0.139 4.596 4.740 -0.008 0.000 0.236 261 N C -0.356 175.177 175.510 0.037 0.000 0.930 261 N CA 1.209 54.286 53.050 0.044 0.000 0.966 261 N CB -2.397 36.113 38.487 0.038 0.000 1.090 261 N HN 0.387 nan 8.380 nan 0.000 0.592 262 T N 1.750 116.339 114.554 0.057 0.000 2.946 262 T HA -0.047 4.299 4.350 -0.008 0.000 0.312 262 T C 0.792 175.475 174.700 -0.030 0.000 1.066 262 T CA 0.011 62.133 62.100 0.036 0.000 1.138 262 T CB 0.503 69.421 68.868 0.084 0.000 1.014 262 T HN 0.164 nan 8.240 nan 0.000 0.544 263 N N 3.036 121.703 118.700 -0.055 0.000 2.602 263 N HA 0.127 4.862 4.740 -0.008 0.000 0.238 263 N C 1.015 176.421 175.510 -0.173 0.000 1.084 263 N CA -0.198 52.795 53.050 -0.095 0.000 0.952 263 N CB 0.028 38.467 38.487 -0.080 0.000 1.244 263 N HN 0.554 nan 8.380 nan 0.000 0.512 264 I N 1.841 122.284 120.570 -0.212 0.000 2.315 264 I HA -0.231 3.934 4.170 -0.008 0.000 0.248 264 I C 2.230 178.204 176.117 -0.238 0.000 1.117 264 I CA 0.755 61.864 61.300 -0.319 0.000 1.404 264 I CB -0.016 37.784 38.000 -0.332 0.000 1.071 264 I HN 0.531 nan 8.210 nan 0.000 0.419 265 E N 1.543 121.636 120.200 -0.178 0.000 2.204 265 E HA -0.303 4.042 4.350 -0.008 0.000 0.195 265 E C 2.096 178.590 176.600 -0.178 0.000 0.990 265 E CA 1.418 57.724 56.400 -0.156 0.000 0.821 265 E CB -0.652 28.948 29.700 -0.166 0.000 0.750 265 E HN 0.581 nan 8.360 nan 0.000 0.477 266 M N 0.778 120.256 119.600 -0.203 0.000 2.200 266 M HA -0.045 4.430 4.480 -0.008 0.000 0.265 266 M C 2.249 178.333 176.300 -0.360 0.000 1.066 266 M CA 1.193 56.359 55.300 -0.223 0.000 1.127 266 M CB -0.036 32.454 32.600 -0.183 0.000 1.379 266 M HN 0.012 nan 8.290 nan 0.000 0.420 267 I N -0.305 119.974 120.570 -0.484 0.000 2.226 267 I HA -0.272 3.894 4.170 -0.008 0.000 0.245 267 I C 2.207 178.007 176.117 -0.528 0.000 1.100 267 I CA 1.031 61.836 61.300 -0.826 0.000 1.374 267 I CB -0.459 37.071 38.000 -0.782 0.000 1.057 267 I HN 0.155 nan 8.210 nan 0.000 0.413 268 V N 1.096 120.845 119.914 -0.273 0.000 2.287 268 V HA -0.327 3.788 4.120 -0.008 0.000 0.248 268 V C 2.740 178.768 176.094 -0.110 0.000 1.053 268 V CA 2.098 64.334 62.300 -0.107 0.000 1.027 268 V CB -1.082 30.788 31.823 0.078 0.000 0.646 268 V HN 0.512 nan 8.190 nan 0.000 0.447 269 A N -0.180 122.553 122.820 -0.146 0.000 1.902 269 A HA -0.206 4.110 4.320 -0.008 0.000 0.217 269 A C 2.370 179.891 177.584 -0.104 0.000 1.181 269 A CA 1.572 53.534 52.037 -0.125 0.000 0.623 269 A CB -0.466 18.458 19.000 -0.128 0.000 0.818 269 A HN 0.412 nan 8.150 nan 0.000 0.443 270 R N -0.393 120.001 120.500 -0.177 0.000 2.073 270 R HA -0.059 4.276 4.340 -0.008 0.000 0.234 270 R C 2.120 178.470 176.300 0.084 0.000 1.134 270 R CA 1.359 57.411 56.100 -0.081 0.000 0.952 270 R CB -1.047 29.024 30.300 -0.383 0.000 0.850 270 R HN 0.593 nan 8.270 nan 0.000 0.433 271 L N 0.356 121.564 121.223 -0.026 0.000 2.083 271 L HA -0.146 4.190 4.340 -0.008 0.000 0.209 271 L C 2.476 179.449 176.870 0.171 0.000 1.083 271 L CA 1.097 56.024 54.840 0.146 0.000 0.752 271 L CB -0.395 41.711 42.059 0.078 0.000 0.899 271 L HN 0.118 nan 8.230 nan 0.000 0.433 272 I N -0.574 120.043 120.570 0.079 0.000 2.252 272 I HA -0.315 3.850 4.170 -0.008 0.000 0.245 272 I C 2.706 178.832 176.117 0.014 0.000 1.102 272 I CA 1.255 62.588 61.300 0.056 0.000 1.385 272 I CB -0.284 37.671 38.000 -0.076 0.000 1.064 272 I HN 0.386 nan 8.210 nan 0.000 0.414 273 Q N 0.886 120.679 119.800 -0.012 0.000 2.170 273 Q HA -0.192 4.144 4.340 -0.008 0.000 0.203 273 Q C 1.429 177.249 176.000 -0.299 0.000 0.976 273 Q CA 1.770 57.477 55.803 -0.160 0.000 0.858 273 Q CB 0.037 28.670 28.738 -0.174 0.000 0.907 273 Q HN 0.467 nan 8.270 nan 0.000 0.433 274 F N -0.664 119.322 119.950 0.060 0.000 2.639 274 F HA 0.328 4.851 4.527 -0.007 0.000 0.300 274 F C 1.192 177.103 175.800 0.186 0.000 1.109 274 F CA 0.341 58.418 58.000 0.129 0.000 1.335 274 F CB 0.810 39.891 39.000 0.135 0.000 1.014 274 F HN 0.185 nan 8.300 nan 0.000 0.537 275 G N 0.839 109.769 108.800 0.217 0.000 2.283 275 G HA2 -0.319 3.636 3.960 -0.008 0.000 0.280 275 G HA3 -0.319 3.636 3.960 -0.008 0.000 0.280 275 G C 0.954 175.995 174.900 0.235 0.000 1.029 275 G CA 0.211 45.429 45.100 0.197 0.000 0.840 275 G HN 0.236 nan 8.290 nan 0.000 0.505 276 K N -0.886 119.682 120.400 0.280 0.000 2.564 276 K HA 0.279 4.595 4.320 -0.008 0.000 0.205 276 K C 0.492 177.203 176.600 0.185 0.000 1.053 276 K CA -0.561 55.883 56.287 0.261 0.000 1.072 276 K CB 0.661 33.374 32.500 0.355 0.000 0.822 276 K HN 0.394 nan 8.250 nan 0.000 0.497 277 L N 1.202 122.502 121.223 0.129 0.000 2.334 277 L HA 0.288 4.623 4.340 -0.008 0.000 0.286 277 L C 1.154 177.970 176.870 -0.090 0.000 1.108 277 L CA 0.214 55.049 54.840 -0.007 0.000 0.875 277 L CB 0.656 42.729 42.059 0.023 0.000 1.246 277 L HN 0.228 nan 8.230 nan 0.000 0.439 278 G N 2.978 111.678 108.800 -0.166 0.000 2.394 278 G HA2 0.389 4.345 3.960 -0.008 0.000 0.215 278 G HA3 0.389 4.345 3.960 -0.008 0.000 0.215 278 G C 0.565 174.996 174.900 -0.781 0.000 1.165 278 G CA 0.673 45.576 45.100 -0.329 0.000 0.784 278 G HN 0.959 nan 8.290 nan 0.000 0.535 279 G N -2.008 106.315 108.800 -0.794 0.000 2.342 279 G HA2 0.468 4.423 3.960 -0.008 0.000 0.297 279 G HA3 0.468 4.423 3.960 -0.008 0.000 0.297 279 G C -1.918 172.545 174.900 -0.728 0.000 1.313 279 G CA -1.025 43.660 45.100 -0.692 0.000 0.830 279 G HN 0.040 nan 8.290 nan 0.000 0.506 280 F N -0.387 119.372 119.950 -0.318 0.000 2.577 280 F HA 0.608 5.131 4.527 -0.007 0.000 0.318 280 F C 0.194 175.807 175.800 -0.313 0.000 1.065 280 F CA -0.557 57.174 58.000 -0.448 0.000 0.929 280 F CB 2.606 41.078 39.000 -0.880 0.000 1.237 280 F HN 0.363 nan 8.300 nan 0.000 0.468 281 H N 2.173 121.063 119.070 -0.300 0.000 2.762 281 H HA 0.326 4.877 4.556 -0.008 0.000 0.310 281 H C -1.196 173.991 175.328 -0.234 0.000 1.004 281 H CA -0.741 55.185 56.048 -0.203 0.000 1.267 281 H CB 0.977 30.609 29.762 -0.216 0.000 1.437 281 H HN 0.334 nan 8.280 nan 0.000 0.498 282 F N 3.242 123.288 119.950 0.160 0.000 2.384 282 F HA 0.178 4.700 4.527 -0.007 0.000 0.338 282 F C 0.503 176.335 175.800 0.054 0.000 1.103 282 F CA -0.216 57.844 58.000 0.100 0.000 1.157 282 F CB 1.005 40.065 39.000 0.100 0.000 1.167 282 F HN 0.710 nan 8.300 nan 0.000 0.529 283 N N -0.521 118.335 118.700 0.261 0.000 3.836 283 N HA 0.285 5.021 4.740 -0.008 0.000 0.229 283 N C -2.244 173.353 175.510 0.145 0.000 1.375 283 N CA -0.995 52.148 53.050 0.155 0.000 0.838 283 N CB 0.903 39.440 38.487 0.084 0.000 1.447 283 N HN 0.307 nan 8.380 nan 0.000 0.458 284 D N -1.466 119.000 120.400 0.111 0.000 2.493 284 D HA 0.822 5.457 4.640 -0.008 0.000 0.239 284 D C -1.165 175.187 176.300 0.087 0.000 1.049 284 D CA -0.075 53.985 54.000 0.100 0.000 1.008 284 D CB 2.082 42.937 40.800 0.091 0.000 1.398 284 D HN 0.808 nan 8.370 nan 0.000 0.513 285 S N -0.227 115.516 115.700 0.073 0.000 2.611 285 S HA 0.422 4.887 4.470 -0.008 0.000 0.268 285 S C -0.072 174.528 174.600 0.001 0.000 1.156 285 S CA -0.769 57.471 58.200 0.066 0.000 0.817 285 S CB 2.463 65.720 63.200 0.095 0.000 1.122 285 S HN 0.480 nan 8.310 nan 0.000 0.466 286 K N -1.058 119.299 120.400 -0.072 0.000 2.548 286 K HA 0.337 4.652 4.320 -0.008 0.000 0.209 286 K C 0.070 176.379 176.600 -0.485 0.000 1.420 286 K CA -0.014 56.071 56.287 -0.337 0.000 0.985 286 K CB 0.209 32.367 32.500 -0.570 0.000 1.249 286 K HN 0.663 nan 8.250 nan 0.000 0.557 287 Y N -0.714 119.647 120.300 0.103 0.000 2.740 287 Y HA 0.415 4.960 4.550 -0.008 0.000 0.257 287 Y C 1.443 177.440 175.900 0.161 0.000 1.064 287 Y CA 0.288 58.459 58.100 0.117 0.000 1.351 287 Y CB 0.330 38.854 38.460 0.107 0.000 1.439 287 Y HN 0.097 nan 8.280 nan 0.000 0.488 288 G N -1.056 107.948 108.800 0.340 0.000 3.253 288 G HA2 0.164 4.119 3.960 -0.008 0.000 0.175 288 G HA3 0.164 4.119 3.960 -0.008 0.000 0.175 288 G C -1.246 173.752 174.900 0.163 0.000 1.098 288 G CA -0.261 45.016 45.100 0.295 0.000 0.790 288 G HN -0.053 nan 8.290 nan 0.000 0.648 289 D N 0.812 121.247 120.400 0.059 0.000 2.713 289 D HA 0.214 4.849 4.640 -0.008 0.000 0.229 289 D C 0.538 176.881 176.300 0.072 0.000 1.136 289 D CA -0.343 53.680 54.000 0.037 0.000 1.010 289 D CB -0.020 40.721 40.800 -0.100 0.000 1.084 289 D HN 0.145 nan 8.370 nan 0.000 0.495 290 D N 0.874 121.343 120.400 0.115 0.000 2.264 290 D HA -0.134 4.501 4.640 -0.008 0.000 0.208 290 D C 0.310 176.659 176.300 0.081 0.000 0.966 290 D CA 0.478 54.551 54.000 0.122 0.000 0.864 290 D CB 0.014 40.911 40.800 0.162 0.000 0.933 290 D HN 0.394 nan 8.370 nan 0.000 0.499 291 D N -0.160 120.277 120.400 0.062 0.000 2.751 291 D HA -0.178 4.457 4.640 -0.008 0.000 0.233 291 D C 0.022 176.327 176.300 0.009 0.000 1.149 291 D CA 0.371 54.387 54.000 0.026 0.000 0.682 291 D CB -1.313 39.488 40.800 0.001 0.000 1.068 291 D HN 0.326 nan 8.370 nan 0.000 0.429 292 L N -0.000 121.254 121.223 0.052 0.000 2.468 292 L HA 0.231 4.566 4.340 -0.008 0.000 0.254 292 L C 0.938 177.858 176.870 0.082 0.000 1.171 292 L CA -0.688 54.192 54.840 0.066 0.000 0.809 292 L CB 0.406 42.516 42.059 0.086 0.000 1.155 292 L HN -0.200 nan 8.230 nan 0.000 0.473 293 D N 1.363 121.828 120.400 0.110 0.000 2.487 293 D HA 0.199 4.834 4.640 -0.008 0.000 0.243 293 D C 0.185 176.544 176.300 0.098 0.000 1.154 293 D CA 0.241 54.315 54.000 0.123 0.000 0.876 293 D CB 0.652 41.519 40.800 0.111 0.000 1.161 293 D HN 0.587 nan 8.370 nan 0.000 0.478 294 A N 2.362 125.244 122.820 0.104 0.000 2.584 294 A HA 0.398 4.714 4.320 -0.008 0.000 0.239 294 A C 1.698 179.325 177.584 0.071 0.000 1.043 294 A CA 0.519 52.616 52.037 0.101 0.000 0.756 294 A CB -0.369 18.687 19.000 0.093 0.000 0.963 294 A HN 1.015 nan 8.150 nan 0.000 0.511 295 G N 0.977 109.828 108.800 0.084 0.000 2.189 295 G HA2 -0.075 3.880 3.960 -0.008 0.000 0.267 295 G HA3 -0.075 3.880 3.960 -0.008 0.000 0.267 295 G C 1.105 176.048 174.900 0.071 0.000 0.975 295 G CA 1.190 46.338 45.100 0.080 0.000 0.644 295 G HN 2.095 nan 8.290 nan 0.000 0.537 296 A N -0.642 122.218 122.820 0.066 0.000 2.119 296 A HA 0.468 4.783 4.320 -0.008 0.000 0.216 296 A C 2.160 179.778 177.584 0.057 0.000 1.152 296 A CA 1.800 53.872 52.037 0.058 0.000 0.708 296 A CB -0.129 18.908 19.000 0.061 0.000 0.805 296 A HN 0.513 nan 8.150 nan 0.000 0.460 297 I N -1.541 119.065 120.570 0.060 0.000 3.443 297 I HA 0.154 4.319 4.170 -0.008 0.000 0.277 297 I C 0.283 176.431 176.117 0.051 0.000 1.169 297 I CA 0.736 62.064 61.300 0.046 0.000 1.419 297 I CB -0.728 37.290 38.000 0.031 0.000 1.331 297 I HN 0.214 nan 8.210 nan 0.000 0.458 298 E N 2.411 122.651 120.200 0.067 0.000 3.108 298 E HA 0.193 4.539 4.350 -0.008 0.000 0.228 298 E C -1.806 174.864 176.600 0.117 0.000 1.176 298 E CA -1.402 55.047 56.400 0.082 0.000 0.881 298 E CB 1.754 31.490 29.700 0.060 0.000 1.354 298 E HN 0.122 nan 8.360 nan 0.000 0.400 299 P HA -0.211 nan 4.420 nan 0.000 0.218 299 P C 1.187 178.650 177.300 0.270 0.000 1.149 299 P CA 0.970 64.203 63.100 0.221 0.000 0.817 299 P CB 0.248 32.101 31.700 0.254 0.000 0.785 300 Y N 1.898 122.178 120.300 -0.033 0.000 2.200 300 Y HA -0.108 4.437 4.550 -0.008 0.000 0.290 300 Y C 2.881 178.739 175.900 -0.070 0.000 1.137 300 Y CA 1.190 59.080 58.100 -0.350 0.000 1.163 300 Y CB -0.874 37.302 38.460 -0.474 0.000 0.988 300 Y HN -0.211 nan 8.280 nan 0.000 0.518 301 R N -0.303 120.183 120.500 -0.024 0.000 2.091 301 R HA -0.190 4.145 4.340 -0.008 0.000 0.238 301 R C 2.168 178.444 176.300 -0.040 0.000 1.136 301 R CA 1.714 57.765 56.100 -0.082 0.000 0.959 301 R CB -0.651 29.642 30.300 -0.012 0.000 0.856 301 R HN 0.416 nan 8.270 nan 0.000 0.437 302 L N 0.445 121.708 121.223 0.067 0.000 2.046 302 L HA -0.110 4.226 4.340 -0.008 0.000 0.208 302 L C 2.010 178.986 176.870 0.177 0.000 1.077 302 L CA 1.660 56.581 54.840 0.134 0.000 0.747 302 L CB -0.712 41.447 42.059 0.165 0.000 0.896 302 L HN 0.273 nan 8.230 nan 0.000 0.432 303 F N -0.427 119.532 119.950 0.016 0.000 2.134 303 F HA -0.189 4.334 4.527 -0.008 0.000 0.299 303 F C 1.975 177.722 175.800 -0.087 0.000 1.097 303 F CA 1.675 59.688 58.000 0.020 0.000 1.264 303 F CB -0.337 38.691 39.000 0.046 0.000 1.001 303 F HN 0.038 nan 8.300 nan 0.000 0.479 304 L N -0.526 120.462 121.223 -0.391 0.000 2.131 304 L HA -0.183 4.152 4.340 -0.008 0.000 0.210 304 L C 2.362 179.021 176.870 -0.351 0.000 1.092 304 L CA 0.687 55.227 54.840 -0.501 0.000 0.759 304 L CB -0.771 41.024 42.059 -0.440 0.000 0.903 304 L HN 0.085 nan 8.230 nan 0.000 0.435 305 V N -0.737 119.032 119.914 -0.242 0.000 2.307 305 V HA -0.253 3.862 4.120 -0.008 0.000 0.245 305 V C 2.172 178.076 176.094 -0.316 0.000 1.045 305 V CA 1.752 63.906 62.300 -0.243 0.000 1.024 305 V CB -0.475 31.203 31.823 -0.242 0.000 0.651 305 V HN 0.225 nan 8.190 nan 0.000 0.449 306 F N 0.891 120.685 119.950 -0.261 0.000 2.365 306 F HA -0.114 4.408 4.527 -0.007 0.000 0.300 306 F C 2.230 177.874 175.800 -0.261 0.000 1.090 306 F CA 1.605 59.474 58.000 -0.218 0.000 1.408 306 F CB -0.559 38.313 39.000 -0.214 0.000 1.060 306 F HN 0.254 nan 8.300 nan 0.000 0.534 307 N N 0.301 118.808 118.700 -0.322 0.000 2.188 307 N HA -0.177 4.558 4.740 -0.008 0.000 0.184 307 N C 1.724 177.122 175.510 -0.186 0.000 1.018 307 N CA 1.426 54.258 53.050 -0.363 0.000 0.858 307 N CB -0.085 38.063 38.487 -0.564 0.000 0.989 307 N HN 0.057 nan 8.380 nan 0.000 0.426 308 E N 0.208 120.304 120.200 -0.174 0.000 2.107 308 E HA -0.061 4.284 4.350 -0.008 0.000 0.191 308 E C 2.067 178.612 176.600 -0.091 0.000 0.982 308 E CA 0.479 56.801 56.400 -0.130 0.000 0.809 308 E CB -0.212 29.418 29.700 -0.117 0.000 0.756 308 E HN 0.484 nan 8.360 nan 0.000 0.459 309 L N 0.161 121.378 121.223 -0.010 0.000 2.027 309 L HA -0.118 4.218 4.340 -0.008 0.000 0.206 309 L C 2.493 179.487 176.870 0.207 0.000 1.074 309 L CA 0.712 55.662 54.840 0.183 0.000 0.745 309 L CB -0.459 41.740 42.059 0.233 0.000 0.898 309 L HN -0.027 nan 8.230 nan 0.000 0.433 310 V N -0.065 119.957 119.914 0.180 0.000 2.427 310 V HA -0.286 3.829 4.120 -0.008 0.000 0.248 310 V C 2.313 178.436 176.094 0.049 0.000 1.051 310 V CA 1.914 64.316 62.300 0.169 0.000 1.048 310 V CB -0.539 31.343 31.823 0.098 0.000 0.666 310 V HN 0.562 nan 8.190 nan 0.000 0.456 311 D N 0.340 120.720 120.400 -0.032 0.000 2.182 311 D HA -0.165 4.470 4.640 -0.008 0.000 0.201 311 D C 2.004 178.232 176.300 -0.120 0.000 0.986 311 D CA 1.641 55.598 54.000 -0.073 0.000 0.847 311 D CB 0.348 41.088 40.800 -0.099 0.000 0.942 311 D HN 0.450 nan 8.370 nan 0.000 0.467 312 A N 0.839 123.525 122.820 -0.222 0.000 1.887 312 A HA -0.065 4.250 4.320 -0.008 0.000 0.212 312 A C 2.129 179.611 177.584 -0.169 0.000 1.198 312 A CA 1.123 52.897 52.037 -0.438 0.000 0.628 312 A CB -0.533 17.730 19.000 -1.229 0.000 0.847 312 A HN 0.322 nan 8.150 nan 0.000 0.449 313 E N 0.366 120.641 120.200 0.124 0.000 2.160 313 E HA -0.176 4.170 4.350 -0.008 0.000 0.195 313 E C 1.926 178.646 176.600 0.200 0.000 0.991 313 E CA 1.162 57.783 56.400 0.369 0.000 0.810 313 E CB -0.225 29.757 29.700 0.470 0.000 0.742 313 E HN 0.517 nan 8.360 nan 0.000 0.466 314 A N 1.119 124.005 122.820 0.110 0.000 1.930 314 A HA -0.106 4.210 4.320 -0.008 0.000 0.217 314 A C 2.087 179.702 177.584 0.052 0.000 1.175 314 A CA 1.284 53.364 52.037 0.072 0.000 0.627 314 A CB -0.215 18.806 19.000 0.035 0.000 0.815 314 A HN 0.207 nan 8.150 nan 0.000 0.443 315 R N -1.372 119.143 120.500 0.024 0.000 2.290 315 R HA 0.249 4.584 4.340 -0.008 0.000 0.197 315 R C 0.827 177.150 176.300 0.038 0.000 0.913 315 R CA 0.418 56.526 56.100 0.013 0.000 1.040 315 R CB -0.007 30.277 30.300 -0.027 0.000 0.992 315 R HN 0.600 nan 8.270 nan 0.000 0.500 316 G N 2.428 111.275 108.800 0.079 0.000 2.381 316 G HA2 -0.228 3.727 3.960 -0.008 0.000 0.281 316 G HA3 -0.228 3.727 3.960 -0.008 0.000 0.281 316 G C 0.072 175.020 174.900 0.079 0.000 0.984 316 G CA -0.112 45.069 45.100 0.135 0.000 1.339 316 G HN 0.087 nan 8.290 nan 0.000 0.485 317 V N 1.791 121.723 119.914 0.029 0.000 2.843 317 V HA 0.163 4.279 4.120 -0.008 0.000 0.305 317 V C 1.433 177.549 176.094 0.036 0.000 1.065 317 V CA 0.217 62.508 62.300 -0.015 0.000 1.116 317 V CB 1.421 33.165 31.823 -0.133 0.000 0.968 317 V HN 0.763 nan 8.190 nan 0.000 0.487 318 K N 2.934 123.350 120.400 0.028 0.000 2.472 318 K HA 0.188 4.503 4.320 -0.008 0.000 0.280 318 K C 1.079 177.715 176.600 0.060 0.000 1.028 318 K CA 0.893 57.212 56.287 0.053 0.000 1.045 318 K CB -0.180 32.348 32.500 0.046 0.000 0.902 318 K HN 1.150 nan 8.250 nan 0.000 0.478 319 G N 3.872 112.712 108.800 0.068 0.000 2.155 319 G HA2 -0.292 3.663 3.960 -0.008 0.000 0.257 319 G HA3 -0.292 3.663 3.960 -0.008 0.000 0.257 319 G C -0.328 174.569 174.900 -0.005 0.000 0.983 319 G CA 0.269 45.422 45.100 0.087 0.000 0.676 319 G HN 0.627 nan 8.290 nan 0.000 0.528 320 F N 2.832 122.536 119.950 -0.411 0.000 2.309 320 F HA 0.628 5.150 4.527 -0.008 0.000 0.366 320 F C 0.317 175.706 175.800 -0.685 0.000 1.104 320 F CA -1.353 56.419 58.000 -0.380 0.000 1.179 320 F CB 0.377 39.249 39.000 -0.213 0.000 1.437 320 F HN 0.206 nan 8.300 nan 0.000 0.528 321 H N 5.597 124.427 119.070 -0.401 0.000 2.946 321 H HA 0.176 4.727 4.556 -0.008 0.000 0.217 321 H C -2.544 172.546 175.328 -0.397 0.000 1.393 321 H CA -1.208 54.609 56.048 -0.385 0.000 1.306 321 H CB -0.022 29.651 29.762 -0.149 0.000 2.062 321 H HN 0.427 nan 8.280 nan 0.000 0.520 322 P HA 0.149 nan 4.420 nan 0.000 0.266 322 P C 0.107 177.088 177.300 -0.531 0.000 1.195 322 P CA -0.031 62.797 63.100 -0.454 0.000 0.768 322 P CB 1.199 32.676 31.700 -0.372 0.000 0.838 323 A N 3.468 126.034 122.820 -0.423 0.000 2.309 323 A HA 0.373 4.688 4.320 -0.008 0.000 0.298 323 A C -0.382 177.043 177.584 -0.265 0.000 1.165 323 A CA -0.478 51.375 52.037 -0.308 0.000 0.821 323 A CB -0.094 18.822 19.000 -0.139 0.000 1.102 323 A HN 0.699 nan 8.150 nan 0.000 0.500 324 H N 0.971 120.089 119.070 0.081 0.000 2.466 324 H HA 0.642 5.193 4.556 -0.008 0.000 0.338 324 H C -0.471 174.993 175.328 0.227 0.000 1.091 324 H CA -0.332 55.866 56.048 0.251 0.000 1.207 324 H CB 1.599 31.564 29.762 0.338 0.000 1.466 324 H HN 0.680 nan 8.280 nan 0.000 0.493 325 M N 2.995 122.837 119.600 0.403 0.000 2.484 325 M HA 0.386 4.861 4.480 -0.008 0.000 0.289 325 M C -1.083 175.364 176.300 0.245 0.000 1.206 325 M CA -0.540 54.913 55.300 0.254 0.000 0.892 325 M CB 2.854 35.564 32.600 0.182 0.000 1.712 325 M HN 0.375 nan 8.290 nan 0.000 0.462 326 I N 1.883 122.529 120.570 0.127 0.000 2.365 326 I HA 0.293 4.459 4.170 -0.008 0.000 0.291 326 I C -0.385 175.672 176.117 -0.100 0.000 1.004 326 I CA -0.272 61.086 61.300 0.097 0.000 1.311 326 I CB 1.160 39.204 38.000 0.074 0.000 1.401 326 I HN 0.670 nan 8.210 nan 0.000 0.491 327 N N 5.831 124.471 118.700 -0.100 0.000 2.648 327 N HA 0.320 5.055 4.740 -0.008 0.000 0.261 327 N C -1.333 174.155 175.510 -0.037 0.000 1.138 327 N CA -0.396 52.565 53.050 -0.149 0.000 0.804 327 N CB 0.811 39.072 38.487 -0.376 0.000 1.237 327 N HN 0.546 nan 8.380 nan 0.000 0.532 328 Q N 0.066 119.831 119.800 -0.058 0.000 2.587 328 Q HA 0.606 4.941 4.340 -0.008 0.000 0.293 328 Q C -1.256 174.569 176.000 -0.292 0.000 1.083 328 Q CA -1.110 54.608 55.803 -0.142 0.000 0.792 328 Q CB 2.191 30.848 28.738 -0.135 0.000 1.484 328 Q HN 0.312 nan 8.270 nan 0.000 0.446 329 S N -0.146 115.321 115.700 -0.388 0.000 2.647 329 S HA 0.423 4.888 4.470 -0.008 0.000 0.300 329 S C -1.819 172.513 174.600 -0.447 0.000 1.129 329 S CA -0.578 57.434 58.200 -0.315 0.000 1.029 329 S CB 0.298 63.460 63.200 -0.063 0.000 1.007 329 S HN 0.575 nan 8.310 nan 0.000 0.484 330 H N 4.042 123.156 119.070 0.072 0.000 2.690 330 H HA 0.407 4.958 4.556 -0.008 0.000 0.280 330 H C 0.506 175.885 175.328 0.084 0.000 1.138 330 H CA -0.771 55.316 56.048 0.065 0.000 1.241 330 H CB 0.583 30.369 29.762 0.041 0.000 1.394 330 H HN 0.477 nan 8.280 nan 0.000 0.489 331 N N 1.801 120.588 118.700 0.146 0.000 2.405 331 N HA -0.045 4.690 4.740 -0.008 0.000 0.175 331 N C 0.933 176.543 175.510 0.166 0.000 1.051 331 N CA 0.640 53.785 53.050 0.159 0.000 0.899 331 N CB 0.925 39.504 38.487 0.153 0.000 1.000 331 N HN 0.489 nan 8.380 nan 0.000 0.451 332 V N -2.582 117.414 119.914 0.137 0.000 3.172 332 V HA 0.444 4.559 4.120 -0.008 0.000 0.343 332 V C -0.015 176.132 176.094 0.088 0.000 1.429 332 V CA -0.295 62.064 62.300 0.099 0.000 1.149 332 V CB -0.188 31.675 31.823 0.067 0.000 1.106 332 V HN 0.139 nan 8.190 nan 0.000 0.526 333 T N -3.734 110.885 114.554 0.109 0.000 2.841 333 T HA 0.475 4.820 4.350 -0.008 0.000 0.296 333 T C -1.181 173.567 174.700 0.079 0.000 1.166 333 T CA -0.319 61.831 62.100 0.084 0.000 1.007 333 T CB 2.165 71.077 68.868 0.074 0.000 1.253 333 T HN 0.172 nan 8.240 nan 0.000 0.511 334 D N 1.325 121.758 120.400 0.054 0.000 2.358 334 D HA 0.222 4.857 4.640 -0.008 0.000 0.258 334 D C -1.516 174.752 176.300 -0.053 0.000 1.223 334 D CA -1.852 52.178 54.000 0.051 0.000 0.886 334 D CB 1.388 42.250 40.800 0.104 0.000 1.120 334 D HN 0.114 nan 8.370 nan 0.000 0.482 335 P HA -0.156 nan 4.420 nan 0.000 0.216 335 P C 1.617 178.693 177.300 -0.374 0.000 1.154 335 P CA 1.100 64.063 63.100 -0.229 0.000 0.865 335 P CB 0.241 31.928 31.700 -0.022 0.000 0.789 336 I N -0.635 119.781 120.570 -0.256 0.000 2.252 336 I HA -0.225 3.941 4.170 -0.008 0.000 0.245 336 I C 2.234 178.065 176.117 -0.476 0.000 1.102 336 I CA 1.505 62.583 61.300 -0.370 0.000 1.385 336 I CB -0.674 37.069 38.000 -0.428 0.000 1.064 336 I HN 0.032 nan 8.210 nan 0.000 0.414 337 E N 0.467 120.391 120.200 -0.459 0.000 2.072 337 E HA -0.158 4.187 4.350 -0.008 0.000 0.191 337 E C 2.349 178.808 176.600 -0.235 0.000 0.985 337 E CA 1.390 57.584 56.400 -0.343 0.000 0.801 337 E CB -0.107 29.487 29.700 -0.176 0.000 0.750 337 E HN 0.336 nan 8.360 nan 0.000 0.452 338 S N 1.022 116.568 115.700 -0.256 0.000 2.368 338 S HA -0.082 4.383 4.470 -0.008 0.000 0.225 338 S C 2.030 176.499 174.600 -0.218 0.000 1.030 338 S CA 0.723 58.799 58.200 -0.207 0.000 0.999 338 S CB -0.126 62.947 63.200 -0.212 0.000 0.844 338 S HN 0.169 nan 8.310 nan 0.000 0.459 339 L N 0.823 121.835 121.223 -0.351 0.000 2.093 339 L HA -0.077 4.258 4.340 -0.008 0.000 0.208 339 L C 2.137 178.923 176.870 -0.141 0.000 1.085 339 L CA 0.963 55.679 54.840 -0.208 0.000 0.755 339 L CB -0.483 41.438 42.059 -0.231 0.000 0.904 339 L HN 0.313 nan 8.230 nan 0.000 0.435 340 I N -0.012 120.449 120.570 -0.181 0.000 2.142 340 I HA -0.309 3.856 4.170 -0.008 0.000 0.240 340 I C 2.058 178.121 176.117 -0.090 0.000 1.078 340 I CA 1.338 62.554 61.300 -0.139 0.000 1.343 340 I CB -0.330 37.563 38.000 -0.179 0.000 1.046 340 I HN 0.326 nan 8.210 nan 0.000 0.405 341 N N 0.299 118.947 118.700 -0.086 0.000 2.381 341 N HA -0.092 4.643 4.740 -0.008 0.000 0.182 341 N C 1.923 177.410 175.510 -0.037 0.000 1.025 341 N CA 0.926 53.944 53.050 -0.053 0.000 0.888 341 N CB -0.131 38.332 38.487 -0.040 0.000 0.965 341 N HN 0.197 nan 8.380 nan 0.000 0.438 342 S N 0.349 116.031 115.700 -0.030 0.000 2.371 342 S HA 0.043 4.508 4.470 -0.008 0.000 0.224 342 S C 2.054 176.637 174.600 -0.029 0.000 1.029 342 S CA 0.856 59.053 58.200 -0.004 0.000 0.978 342 S CB -0.208 63.018 63.200 0.044 0.000 0.833 342 S HN 0.466 nan 8.310 nan 0.000 0.466 343 A N 2.286 125.088 122.820 -0.030 0.000 1.933 343 A HA -0.159 4.157 4.320 -0.008 0.000 0.218 343 A C 1.839 179.390 177.584 -0.055 0.000 1.175 343 A CA 1.604 53.626 52.037 -0.025 0.000 0.628 343 A CB -0.843 18.153 19.000 -0.005 0.000 0.814 343 A HN 0.613 nan 8.150 nan 0.000 0.444 344 N N -0.578 118.089 118.700 -0.056 0.000 2.084 344 N HA -0.154 4.582 4.740 -0.008 0.000 0.190 344 N C 1.588 177.037 175.510 -0.102 0.000 1.030 344 N CA 1.173 54.184 53.050 -0.067 0.000 0.849 344 N CB -0.136 38.320 38.487 -0.052 0.000 1.012 344 N HN 0.373 nan 8.380 nan 0.000 0.423 345 E N 1.042 121.186 120.200 -0.092 0.000 2.153 345 E HA -0.110 4.235 4.350 -0.008 0.000 0.194 345 E C 2.025 178.509 176.600 -0.195 0.000 0.988 345 E CA 0.626 56.965 56.400 -0.102 0.000 0.811 345 E CB -0.133 29.539 29.700 -0.047 0.000 0.746 345 E HN 0.487 nan 8.360 nan 0.000 0.466 346 I N 0.415 120.833 120.570 -0.253 0.000 2.202 346 I HA -0.236 3.929 4.170 -0.008 0.000 0.242 346 I C 2.566 178.260 176.117 -0.704 0.000 1.091 346 I CA 0.966 61.983 61.300 -0.471 0.000 1.368 346 I CB -0.179 37.569 38.000 -0.420 0.000 1.058 346 I HN -0.024 nan 8.210 nan 0.000 0.410 347 R N 0.170 120.400 120.500 -0.451 0.000 2.115 347 R HA -0.134 4.201 4.340 -0.008 0.000 0.230 347 R C 2.425 178.502 176.300 -0.371 0.000 1.111 347 R CA 0.911 56.748 56.100 -0.440 0.000 0.976 347 R CB -0.265 29.933 30.300 -0.170 0.000 0.870 347 R HN 0.317 nan 8.270 nan 0.000 0.445 348 R N 0.608 120.937 120.500 -0.286 0.000 2.070 348 R HA -0.123 4.212 4.340 -0.008 0.000 0.233 348 R C 2.127 178.291 176.300 -0.226 0.000 1.137 348 R CA 1.644 57.620 56.100 -0.206 0.000 0.945 348 R CB -0.242 29.975 30.300 -0.138 0.000 0.845 348 R HN 0.190 nan 8.270 nan 0.000 0.430 349 A N 0.038 122.682 122.820 -0.292 0.000 1.933 349 A HA -0.224 4.091 4.320 -0.008 0.000 0.218 349 A C 2.009 179.344 177.584 -0.416 0.000 1.175 349 A CA 1.384 53.303 52.037 -0.196 0.000 0.628 349 A CB -0.853 18.047 19.000 -0.166 0.000 0.814 349 A HN 0.635 nan 8.150 nan 0.000 0.444 350 Y N 0.717 120.334 120.300 -1.138 0.000 2.145 350 Y HA -0.069 4.476 4.550 -0.008 0.000 0.286 350 Y C 2.626 178.262 175.900 -0.441 0.000 1.145 350 Y CA 1.155 58.618 58.100 -1.062 0.000 1.148 350 Y CB -0.773 36.763 38.460 -1.540 0.000 0.981 350 Y HN 0.295 nan 8.280 nan 0.000 0.507 351 A N 0.302 122.832 122.820 -0.483 0.000 1.908 351 A HA -0.266 4.050 4.320 -0.008 0.000 0.218 351 A C 2.127 179.570 177.584 -0.235 0.000 1.181 351 A CA 2.066 53.872 52.037 -0.386 0.000 0.627 351 A CB -0.815 18.053 19.000 -0.221 0.000 0.818 351 A HN 0.684 nan 8.150 nan 0.000 0.445 352 Q N -0.761 118.978 119.800 -0.100 0.000 2.119 352 Q HA -0.052 4.283 4.340 -0.008 0.000 0.201 352 Q C 2.375 178.527 176.000 0.253 0.000 0.972 352 Q CA 1.277 57.124 55.803 0.073 0.000 0.847 352 Q CB -0.382 28.436 28.738 0.134 0.000 0.903 352 Q HN 0.689 nan 8.270 nan 0.000 0.433 353 A N 0.508 123.435 122.820 0.179 0.000 1.972 353 A HA -0.153 4.162 4.320 -0.008 0.000 0.219 353 A C 1.907 179.466 177.584 -0.042 0.000 1.169 353 A CA 0.985 53.049 52.037 0.045 0.000 0.635 353 A CB -0.352 18.589 19.000 -0.098 0.000 0.810 353 A HN 0.243 nan 8.150 nan 0.000 0.446 354 L N -0.423 120.690 121.223 -0.184 0.000 2.275 354 L HA -0.027 4.308 4.340 -0.008 0.000 0.215 354 L C 2.147 178.962 176.870 -0.092 0.000 1.119 354 L CA 1.215 55.933 54.840 -0.203 0.000 0.790 354 L CB -0.580 41.252 42.059 -0.378 0.000 0.919 354 L HN 0.388 nan 8.230 nan 0.000 0.443 355 L N -1.735 119.461 121.223 -0.045 0.000 2.418 355 L HA 0.017 4.352 4.340 -0.008 0.000 0.218 355 L C 0.649 177.537 176.870 0.029 0.000 1.125 355 L CA -0.350 54.480 54.840 -0.016 0.000 0.835 355 L CB -0.193 41.854 42.059 -0.020 0.000 0.953 355 L HN -0.141 nan 8.230 nan 0.000 0.454 356 V N 1.418 121.376 119.914 0.073 0.000 2.557 356 V HA -0.131 3.984 4.120 -0.008 0.000 0.301 356 V C 0.487 176.611 176.094 0.050 0.000 1.026 356 V CA 0.197 62.554 62.300 0.096 0.000 1.137 356 V CB 0.507 32.400 31.823 0.117 0.000 0.917 356 V HN 0.157 nan 8.190 nan 0.000 0.484 357 D N 5.716 126.149 120.400 0.055 0.000 2.402 357 D HA 0.079 4.714 4.640 -0.008 0.000 0.235 357 D C 1.356 177.675 176.300 0.031 0.000 1.226 357 D CA -0.308 53.713 54.000 0.034 0.000 0.918 357 D CB 0.523 41.347 40.800 0.039 0.000 1.043 357 D HN 0.356 nan 8.370 nan 0.000 0.506 358 R N 2.940 123.448 120.500 0.014 0.000 2.091 358 R HA -0.136 4.199 4.340 -0.008 0.000 0.238 358 R C 1.803 178.095 176.300 -0.012 0.000 1.136 358 R CA 1.254 57.356 56.100 0.004 0.000 0.959 358 R CB -0.888 29.408 30.300 -0.006 0.000 0.856 358 R HN 0.490 nan 8.270 nan 0.000 0.437 359 A N 1.329 124.135 122.820 -0.024 0.000 1.877 359 A HA -0.056 4.259 4.320 -0.008 0.000 0.216 359 A C 2.442 179.974 177.584 -0.086 0.000 1.186 359 A CA 1.873 53.881 52.037 -0.048 0.000 0.620 359 A CB -0.641 18.331 19.000 -0.046 0.000 0.822 359 A HN 0.346 nan 8.150 nan 0.000 0.443 360 A N -0.564 122.208 122.820 -0.080 0.000 1.902 360 A HA -0.037 4.278 4.320 -0.008 0.000 0.217 360 A C 2.153 179.653 177.584 -0.141 0.000 1.181 360 A CA 1.769 53.710 52.037 -0.161 0.000 0.623 360 A CB -0.650 18.336 19.000 -0.022 0.000 0.818 360 A HN 0.696 nan 8.150 nan 0.000 0.443 361 L N -0.127 121.114 121.223 0.030 0.000 2.017 361 L HA -0.116 4.220 4.340 -0.008 0.000 0.208 361 L C 2.607 179.504 176.870 0.045 0.000 1.073 361 L CA 2.659 57.565 54.840 0.110 0.000 0.745 361 L CB -0.845 41.267 42.059 0.088 0.000 0.894 361 L HN 0.350 nan 8.230 nan 0.000 0.432 362 S N -0.626 115.066 115.700 -0.013 0.000 2.383 362 S HA -0.150 4.315 4.470 -0.008 0.000 0.229 362 S C 2.045 176.614 174.600 -0.051 0.000 1.030 362 S CA 1.342 59.526 58.200 -0.026 0.000 1.002 362 S CB -0.908 62.270 63.200 -0.037 0.000 0.829 362 S HN 0.682 nan 8.310 nan 0.000 0.467 363 G N -0.495 108.225 108.800 -0.133 0.000 2.421 363 G HA2 -0.155 3.800 3.960 -0.008 0.000 0.216 363 G HA3 -0.155 3.800 3.960 -0.008 0.000 0.216 363 G C 1.124 175.937 174.900 -0.145 0.000 1.171 363 G CA 0.904 45.886 45.100 -0.197 0.000 0.775 363 G HN 0.597 nan 8.290 nan 0.000 0.543 364 Y N 1.043 121.344 120.300 0.001 0.000 2.352 364 Y HA -0.016 4.529 4.550 -0.008 0.000 0.292 364 Y C 3.063 178.964 175.900 0.002 0.000 1.136 364 Y CA 0.984 59.086 58.100 0.003 0.000 1.227 364 Y CB -0.337 38.128 38.460 0.007 0.000 0.991 364 Y HN 0.308 nan 8.280 nan 0.000 0.545 365 Q N -0.326 119.552 119.800 0.131 0.000 2.083 365 Q HA -0.140 4.195 4.340 -0.008 0.000 0.198 365 Q C 1.975 178.003 176.000 0.046 0.000 0.969 365 Q CA 1.118 56.965 55.803 0.075 0.000 0.838 365 Q CB -0.045 28.719 28.738 0.044 0.000 0.900 365 Q HN 0.358 nan 8.270 nan 0.000 0.436 366 E N 0.990 121.205 120.200 0.026 0.000 2.110 366 E HA -0.145 4.201 4.350 -0.008 0.000 0.193 366 E C 1.044 177.657 176.600 0.022 0.000 0.988 366 E CA 0.992 57.400 56.400 0.012 0.000 0.804 366 E CB -0.048 29.648 29.700 -0.007 0.000 0.745 366 E HN 0.324 nan 8.360 nan 0.000 0.458 367 D N 0.086 120.510 120.400 0.040 0.000 2.340 367 D HA 0.006 4.641 4.640 -0.008 0.000 0.220 367 D C -0.276 176.059 176.300 0.060 0.000 1.039 367 D CA 0.007 54.037 54.000 0.050 0.000 0.866 367 D CB -0.379 40.462 40.800 0.069 0.000 0.913 367 D HN 0.171 nan 8.370 nan 0.000 0.523 368 N N 1.000 119.736 118.700 0.060 0.000 2.740 368 N HA -0.191 4.544 4.740 -0.008 0.000 0.248 368 N C -0.776 174.764 175.510 0.051 0.000 1.062 368 N CA 0.394 53.472 53.050 0.048 0.000 0.704 368 N CB -0.638 37.867 38.487 0.030 0.000 0.968 368 N HN 0.068 nan 8.380 nan 0.000 0.547 369 D N 0.025 120.476 120.400 0.084 0.000 2.564 369 D HA 0.471 5.107 4.640 -0.008 0.000 0.226 369 D C 1.071 177.370 176.300 -0.001 0.000 1.149 369 D CA 0.228 54.259 54.000 0.051 0.000 0.994 369 D CB 0.171 41.048 40.800 0.128 0.000 1.029 369 D HN 0.364 nan 8.370 nan 0.000 0.517 370 A N 3.322 126.139 122.820 -0.005 0.000 1.908 370 A HA -0.188 4.128 4.320 -0.008 0.000 0.218 370 A C 2.062 179.618 177.584 -0.048 0.000 1.181 370 A CA 1.065 53.094 52.037 -0.012 0.000 0.627 370 A CB -0.505 18.492 19.000 -0.004 0.000 0.818 370 A HN 0.592 nan 8.150 nan 0.000 0.445 371 L N -1.360 119.818 121.223 -0.074 0.000 2.017 371 L HA -0.160 4.175 4.340 -0.008 0.000 0.208 371 L C 2.430 179.197 176.870 -0.172 0.000 1.073 371 L CA 1.772 56.554 54.840 -0.097 0.000 0.745 371 L CB -0.208 41.798 42.059 -0.088 0.000 0.894 371 L HN 0.282 nan 8.230 nan 0.000 0.432 372 M N -0.800 118.608 119.600 -0.319 0.000 2.319 372 M HA -0.029 4.446 4.480 -0.008 0.000 0.265 372 M C 2.363 178.356 176.300 -0.513 0.000 1.068 372 M CA 1.365 56.295 55.300 -0.617 0.000 1.118 372 M CB -1.376 30.432 32.600 -1.320 0.000 1.395 372 M HN 0.456 nan 8.290 nan 0.000 0.435 373 A N -0.632 122.043 122.820 -0.241 0.000 1.873 373 A HA -0.136 4.179 4.320 -0.008 0.000 0.215 373 A C 2.379 179.980 177.584 0.028 0.000 1.186 373 A CA 2.252 54.299 52.037 0.016 0.000 0.616 373 A CB -1.077 17.969 19.000 0.076 0.000 0.823 373 A HN 0.412 nan 8.150 nan 0.000 0.442 374 T N -0.992 113.562 114.554 0.000 0.000 2.904 374 T HA -0.104 4.241 4.350 -0.008 0.000 0.267 374 T C 1.899 176.624 174.700 0.041 0.000 1.059 374 T CA 1.743 63.871 62.100 0.047 0.000 1.137 374 T CB -0.202 68.687 68.868 0.036 0.000 0.879 374 T HN 0.583 nan 8.240 nan 0.000 0.467 375 E N 0.449 120.632 120.200 -0.027 0.000 2.204 375 E HA -0.053 4.292 4.350 -0.008 0.000 0.194 375 E C 2.107 178.714 176.600 0.011 0.000 0.989 375 E CA 1.382 57.763 56.400 -0.032 0.000 0.824 375 E CB -0.591 29.055 29.700 -0.090 0.000 0.756 375 E HN 0.376 nan 8.360 nan 0.000 0.477 376 T N 0.701 115.277 114.554 0.037 0.000 2.821 376 T HA -0.029 4.316 4.350 -0.008 0.000 0.267 376 T C 1.704 176.489 174.700 0.141 0.000 1.046 376 T CA 1.071 63.236 62.100 0.109 0.000 1.139 376 T CB -0.127 68.856 68.868 0.192 0.000 0.871 376 T HN 0.140 nan 8.240 nan 0.000 0.454 377 L N 0.340 121.669 121.223 0.177 0.000 2.072 377 L HA -0.032 4.303 4.340 -0.008 0.000 0.205 377 L C 2.735 179.751 176.870 0.243 0.000 1.079 377 L CA 0.947 55.970 54.840 0.306 0.000 0.752 377 L CB -0.371 41.915 42.059 0.378 0.000 0.906 377 L HN 0.062 nan 8.230 nan 0.000 0.436 378 K N 0.468 120.954 120.400 0.143 0.000 2.097 378 K HA -0.134 4.181 4.320 -0.008 0.000 0.206 378 K C 2.114 178.713 176.600 -0.002 0.000 1.049 378 K CA 1.194 57.508 56.287 0.046 0.000 0.933 378 K CB -0.313 32.177 32.500 -0.016 0.000 0.717 378 K HN 0.284 nan 8.250 nan 0.000 0.442 379 R N 0.233 120.740 120.500 0.012 0.000 2.127 379 R HA -0.105 4.230 4.340 -0.008 0.000 0.238 379 R C 2.251 178.533 176.300 -0.030 0.000 1.134 379 R CA 1.361 57.452 56.100 -0.014 0.000 0.975 379 R CB -0.251 30.054 30.300 0.009 0.000 0.865 379 R HN 0.184 nan 8.270 nan 0.000 0.447 380 A N -0.017 122.809 122.820 0.011 0.000 1.874 380 A HA -0.163 4.153 4.320 -0.008 0.000 0.214 380 A C 1.922 179.428 177.584 -0.129 0.000 1.189 380 A CA 0.809 52.850 52.037 0.007 0.000 0.615 380 A CB -0.685 18.417 19.000 0.169 0.000 0.830 380 A HN 0.407 nan 8.150 nan 0.000 0.443 381 Y N 0.923 120.945 120.300 -0.463 0.000 2.224 381 Y HA -0.154 4.391 4.550 -0.008 0.000 0.289 381 Y C 2.308 177.987 175.900 -0.369 0.000 1.146 381 Y CA 1.859 59.530 58.100 -0.715 0.000 1.182 381 Y CB -0.209 37.651 38.460 -0.999 0.000 0.983 381 Y HN 0.230 nan 8.280 nan 0.000 0.524 382 R N -0.305 119.968 120.500 -0.378 0.000 2.280 382 R HA -0.005 4.330 4.340 -0.008 0.000 0.207 382 R C 0.339 176.452 176.300 -0.312 0.000 1.043 382 R CA 0.866 56.741 56.100 -0.375 0.000 1.006 382 R CB -0.498 29.682 30.300 -0.200 0.000 0.885 382 R HN 0.158 nan 8.270 nan 0.000 0.467 383 T N 1.616 116.012 114.554 -0.263 0.000 2.834 383 T HA -0.025 4.320 4.350 -0.008 0.000 0.298 383 T C -0.181 174.389 174.700 -0.216 0.000 0.966 383 T CA -0.130 61.851 62.100 -0.197 0.000 1.141 383 T CB 0.948 69.728 68.868 -0.147 0.000 0.905 383 T HN -0.009 nan 8.240 nan 0.000 0.535 384 D N 3.353 123.647 120.400 -0.177 0.000 2.374 384 D HA 0.092 4.728 4.640 -0.008 0.000 0.240 384 D C 1.099 177.323 176.300 -0.126 0.000 1.229 384 D CA -0.679 53.226 54.000 -0.158 0.000 0.895 384 D CB 0.444 41.168 40.800 -0.127 0.000 1.046 384 D HN 0.346 nan 8.370 nan 0.000 0.498 385 V N 1.667 121.505 119.914 -0.127 0.000 3.577 385 V HA 0.134 4.249 4.120 -0.008 0.000 0.294 385 V C 1.681 177.737 176.094 -0.064 0.000 1.317 385 V CA 0.023 62.263 62.300 -0.099 0.000 1.169 385 V CB 0.025 31.781 31.823 -0.112 0.000 1.011 385 V HN 0.290 nan 8.190 nan 0.000 0.426 386 E N 2.601 122.764 120.200 -0.061 0.000 2.097 386 E HA -0.118 4.227 4.350 -0.008 0.000 0.196 386 E C -0.182 176.421 176.600 0.005 0.000 1.000 386 E CA 2.310 58.689 56.400 -0.036 0.000 0.804 386 E CB -1.434 28.242 29.700 -0.040 0.000 0.740 386 E HN 0.505 nan 8.360 nan 0.000 0.454 387 P HA -0.101 nan 4.420 nan 0.000 0.216 387 P C 1.222 178.652 177.300 0.218 0.000 1.150 387 P CA 1.259 64.430 63.100 0.118 0.000 0.837 387 P CB -0.021 31.748 31.700 0.115 0.000 0.786 388 I N -1.439 119.222 120.570 0.152 0.000 2.202 388 I HA -0.203 3.963 4.170 -0.008 0.000 0.242 388 I C 2.210 178.384 176.117 0.095 0.000 1.091 388 I CA 1.276 62.687 61.300 0.186 0.000 1.368 388 I CB -0.605 37.431 38.000 0.059 0.000 1.058 388 I HN -0.103 nan 8.210 nan 0.000 0.410 389 L N 0.519 121.762 121.223 0.032 0.000 2.046 389 L HA -0.176 4.159 4.340 -0.008 0.000 0.208 389 L C 2.869 179.745 176.870 0.010 0.000 1.077 389 L CA 1.338 56.182 54.840 0.007 0.000 0.747 389 L CB -0.859 41.186 42.059 -0.024 0.000 0.896 389 L HN 0.231 nan 8.230 nan 0.000 0.432 390 A N 0.118 122.945 122.820 0.012 0.000 1.898 390 A HA -0.233 4.082 4.320 -0.008 0.000 0.216 390 A C 2.212 179.780 177.584 -0.026 0.000 1.181 390 A CA 1.819 53.855 52.037 -0.002 0.000 0.620 390 A CB -0.408 18.593 19.000 0.002 0.000 0.819 390 A HN 0.383 nan 8.150 nan 0.000 0.442 391 E N 0.326 120.499 120.200 -0.045 0.000 2.106 391 E HA -0.005 4.340 4.350 -0.008 0.000 0.192 391 E C 1.959 178.501 176.600 -0.097 0.000 0.984 391 E CA 1.440 57.745 56.400 -0.159 0.000 0.806 391 E CB -0.458 28.982 29.700 -0.432 0.000 0.750 391 E HN 0.442 nan 8.360 nan 0.000 0.458 392 A N 0.869 123.673 122.820 -0.026 0.000 1.902 392 A HA -0.193 4.123 4.320 -0.008 0.000 0.217 392 A C 2.242 179.830 177.584 0.008 0.000 1.181 392 A CA 1.688 53.728 52.037 0.004 0.000 0.623 392 A CB -0.475 18.545 19.000 0.033 0.000 0.818 392 A HN 0.206 nan 8.150 nan 0.000 0.443 393 R N -1.145 119.358 120.500 0.006 0.000 2.073 393 R HA -0.101 4.234 4.340 -0.008 0.000 0.234 393 R C 2.570 178.871 176.300 0.001 0.000 1.134 393 R CA 1.463 57.571 56.100 0.013 0.000 0.952 393 R CB -0.347 29.958 30.300 0.008 0.000 0.850 393 R HN 0.561 nan 8.270 nan 0.000 0.433 394 R N 1.121 121.608 120.500 -0.022 0.000 2.083 394 R HA -0.136 4.199 4.340 -0.008 0.000 0.237 394 R C 2.125 178.409 176.300 -0.027 0.000 1.137 394 R CA 1.609 57.691 56.100 -0.030 0.000 0.951 394 R CB -0.043 30.222 30.300 -0.059 0.000 0.851 394 R HN 0.157 nan 8.270 nan 0.000 0.434 395 R N -0.627 119.851 120.500 -0.037 0.000 2.189 395 R HA -0.049 4.287 4.340 -0.008 0.000 0.223 395 R C 1.531 177.833 176.300 0.005 0.000 1.092 395 R CA 1.621 57.706 56.100 -0.026 0.000 0.989 395 R CB 0.035 30.313 30.300 -0.036 0.000 0.876 395 R HN 0.382 nan 8.270 nan 0.000 0.457 396 T N -3.766 110.799 114.554 0.019 0.000 3.134 396 T HA 0.305 4.650 4.350 -0.008 0.000 0.260 396 T C 1.109 175.836 174.700 0.044 0.000 1.027 396 T CA 0.250 62.374 62.100 0.041 0.000 0.913 396 T CB 1.148 70.056 68.868 0.066 0.000 1.046 396 T HN 0.326 nan 8.240 nan 0.000 0.553 397 G N 0.097 108.918 108.800 0.036 0.000 2.157 397 G HA2 -0.048 3.908 3.960 -0.008 0.000 0.239 397 G HA3 -0.048 3.908 3.960 -0.008 0.000 0.239 397 G C 0.461 175.390 174.900 0.049 0.000 0.982 397 G CA -0.269 44.861 45.100 0.050 0.000 0.650 397 G HN 0.989 nan 8.290 nan 0.000 0.527 398 G N -0.377 108.444 108.800 0.034 0.000 2.531 398 G HA2 0.815 4.770 3.960 -0.008 0.000 0.281 398 G HA3 0.815 4.770 3.960 -0.008 0.000 0.281 398 G C 0.192 175.103 174.900 0.019 0.000 1.382 398 G CA 0.226 45.344 45.100 0.029 0.000 1.045 398 G HN 1.522 nan 8.290 nan 0.000 0.533 399 A N -1.324 121.506 122.820 0.015 0.000 2.317 399 A HA 0.570 4.885 4.320 -0.008 0.000 0.327 399 A C 1.161 178.747 177.584 0.003 0.000 1.178 399 A CA -0.505 51.539 52.037 0.011 0.000 0.817 399 A CB 1.643 20.655 19.000 0.020 0.000 1.189 399 A HN 0.673 nan 8.150 nan 0.000 0.489 400 V N 1.282 121.194 119.914 -0.002 0.000 2.282 400 V HA -0.134 3.982 4.120 -0.008 0.000 0.249 400 V C 0.879 176.972 176.094 -0.002 0.000 1.057 400 V CA 2.485 64.781 62.300 -0.007 0.000 1.032 400 V CB -0.308 31.509 31.823 -0.010 0.000 0.645 400 V HN 0.895 nan 8.190 nan 0.000 0.447 401 D N -1.436 118.966 120.400 0.003 0.000 2.438 401 D HA 0.244 4.879 4.640 -0.008 0.000 0.257 401 D C -1.948 174.362 176.300 0.017 0.000 1.148 401 D CA -2.120 51.884 54.000 0.007 0.000 0.902 401 D CB 1.964 42.769 40.800 0.009 0.000 1.062 401 D HN 0.050 nan 8.370 nan 0.000 0.518 402 P HA -0.178 nan 4.420 nan 0.000 0.213 402 P C 1.654 178.981 177.300 0.045 0.000 1.170 402 P CA 0.730 63.839 63.100 0.014 0.000 0.902 402 P CB 0.471 32.161 31.700 -0.016 0.000 0.789 403 V N -0.212 119.721 119.914 0.031 0.000 2.407 403 V HA -0.247 3.868 4.120 -0.008 0.000 0.248 403 V C 2.453 178.624 176.094 0.127 0.000 1.055 403 V CA 2.159 64.505 62.300 0.076 0.000 1.049 403 V CB -1.763 30.080 31.823 0.033 0.000 0.662 403 V HN 0.106 nan 8.190 nan 0.000 0.455 404 A N -0.178 122.686 122.820 0.073 0.000 1.902 404 A HA -0.233 4.082 4.320 -0.008 0.000 0.217 404 A C 2.408 180.031 177.584 0.064 0.000 1.181 404 A CA 2.570 54.643 52.037 0.059 0.000 0.623 404 A CB -0.977 18.043 19.000 0.033 0.000 0.818 404 A HN 0.498 nan 8.150 nan 0.000 0.443 405 T N -1.624 112.971 114.554 0.069 0.000 2.777 405 T HA -0.145 4.200 4.350 -0.008 0.000 0.266 405 T C 1.782 176.535 174.700 0.088 0.000 1.040 405 T CA 1.558 63.695 62.100 0.061 0.000 1.141 405 T CB -0.426 68.474 68.868 0.053 0.000 0.868 405 T HN 0.571 nan 8.240 nan 0.000 0.444 406 Y N 2.343 122.642 120.300 -0.001 0.000 2.128 406 Y HA -0.163 4.382 4.550 -0.008 0.000 0.284 406 Y C 2.439 178.362 175.900 0.039 0.000 1.154 406 Y CA 1.345 59.448 58.100 0.006 0.000 1.149 406 Y CB -0.185 38.267 38.460 -0.012 0.000 0.976 406 Y HN 0.015 nan 8.280 nan 0.000 0.505 407 R N -0.172 120.337 120.500 0.014 0.000 2.092 407 R HA -0.072 4.263 4.340 -0.008 0.000 0.231 407 R C 2.495 178.749 176.300 -0.077 0.000 1.119 407 R CA 1.001 57.057 56.100 -0.073 0.000 0.970 407 R CB -0.618 29.705 30.300 0.039 0.000 0.864 407 R HN 0.432 nan 8.270 nan 0.000 0.440 408 A N 1.203 124.005 122.820 -0.030 0.000 2.019 408 A HA -0.167 4.148 4.320 -0.008 0.000 0.219 408 A C 2.190 179.752 177.584 -0.037 0.000 1.164 408 A CA 1.815 53.837 52.037 -0.024 0.000 0.644 408 A CB -0.425 18.573 19.000 -0.004 0.000 0.805 408 A HN 0.429 nan 8.150 nan 0.000 0.449 409 S N -1.525 114.143 115.700 -0.053 0.000 2.453 409 S HA 0.285 4.750 4.470 -0.008 0.000 0.231 409 S C 1.572 176.142 174.600 -0.050 0.000 1.005 409 S CA 1.223 59.402 58.200 -0.035 0.000 0.949 409 S CB -0.648 62.548 63.200 -0.008 0.000 0.774 409 S HN 1.954 nan 8.310 nan 0.000 0.510 410 G N 0.365 109.097 108.800 -0.113 0.000 2.160 410 G HA2 -0.386 3.569 3.960 -0.008 0.000 0.251 410 G HA3 -0.386 3.569 3.960 -0.008 0.000 0.251 410 G C 0.226 175.061 174.900 -0.110 0.000 1.008 410 G CA 0.492 45.526 45.100 -0.110 0.000 0.724 410 G HN 0.616 nan 8.290 nan 0.000 0.514 411 Y N 0.900 121.029 120.300 -0.284 0.000 2.114 411 Y HA -0.217 4.328 4.550 -0.008 0.000 0.282 411 Y C 2.809 178.632 175.900 -0.129 0.000 1.165 411 Y CA 2.861 60.844 58.100 -0.195 0.000 1.148 411 Y CB -0.206 38.136 38.460 -0.197 0.000 0.972 411 Y HN 0.339 nan 8.280 nan 0.000 0.504 412 R N 0.945 121.378 120.500 -0.112 0.000 2.096 412 R HA -0.178 4.157 4.340 -0.008 0.000 0.240 412 R C 2.264 178.503 176.300 -0.103 0.000 1.139 412 R CA 1.923 58.005 56.100 -0.030 0.000 0.952 412 R CB -1.286 29.053 30.300 0.064 0.000 0.854 412 R HN 0.427 nan 8.270 nan 0.000 0.436 413 A N 0.774 123.533 122.820 -0.102 0.000 1.933 413 A HA -0.158 4.157 4.320 -0.008 0.000 0.218 413 A C 2.272 179.789 177.584 -0.112 0.000 1.175 413 A CA 1.579 53.567 52.037 -0.082 0.000 0.628 413 A CB -0.657 18.305 19.000 -0.064 0.000 0.814 413 A HN 0.460 nan 8.150 nan 0.000 0.444 414 R N 0.332 120.730 120.500 -0.171 0.000 2.070 414 R HA -0.132 4.203 4.340 -0.008 0.000 0.233 414 R C 2.020 178.190 176.300 -0.217 0.000 1.137 414 R CA 2.396 58.383 56.100 -0.189 0.000 0.945 414 R CB -0.667 29.496 30.300 -0.229 0.000 0.845 414 R HN 0.489 nan 8.270 nan 0.000 0.430 415 V N -1.350 118.357 119.914 -0.344 0.000 2.626 415 V HA 0.034 4.149 4.120 -0.008 0.000 0.252 415 V C 2.363 178.387 176.094 -0.117 0.000 1.067 415 V CA 1.484 63.630 62.300 -0.255 0.000 1.081 415 V CB -0.952 30.674 31.823 -0.327 0.000 0.686 415 V HN 0.399 nan 8.190 nan 0.000 0.468 416 A N 0.779 123.541 122.820 -0.096 0.000 1.969 416 A HA 0.184 4.500 4.320 -0.008 0.000 0.218 416 A C 2.399 179.961 177.584 -0.036 0.000 1.169 416 A CA 1.866 53.877 52.037 -0.043 0.000 0.635 416 A CB -0.813 18.170 19.000 -0.029 0.000 0.810 416 A HN 0.906 nan 8.150 nan 0.000 0.445 417 A N -0.249 122.541 122.820 -0.051 0.000 2.067 417 A HA -0.015 4.301 4.320 -0.008 0.000 0.217 417 A C 1.759 179.325 177.584 -0.030 0.000 1.156 417 A CA 1.284 53.300 52.037 -0.036 0.000 0.683 417 A CB -0.272 18.704 19.000 -0.041 0.000 0.808 417 A HN 0.644 nan 8.150 nan 0.000 0.455 418 E N -0.611 119.566 120.200 -0.039 0.000 2.364 418 E HA 0.062 4.407 4.350 -0.008 0.000 0.196 418 E C 0.143 176.739 176.600 -0.007 0.000 0.990 418 E CA 0.055 56.441 56.400 -0.024 0.000 0.886 418 E CB 0.237 29.917 29.700 -0.033 0.000 0.866 418 E HN 0.431 nan 8.360 nan 0.000 0.493 419 R N 1.850 122.345 120.500 -0.008 0.000 2.387 419 R HA 0.340 4.675 4.340 -0.008 0.000 0.314 419 R C -2.637 173.669 176.300 0.011 0.000 0.958 419 R CA -1.985 54.120 56.100 0.009 0.000 0.846 419 R CB 1.154 31.463 30.300 0.015 0.000 1.147 419 R HN -0.120 nan 8.270 nan 0.000 0.447 420 P HA 0.155 nan 4.420 nan 0.000 0.282 420 P C -0.863 176.449 177.300 0.019 0.000 1.262 420 P CA -0.169 62.940 63.100 0.016 0.000 0.773 420 P CB 1.420 33.130 31.700 0.017 0.000 0.879 421 A N 2.549 125.381 122.820 0.019 0.000 2.259 421 A HA 0.319 4.635 4.320 -0.008 0.000 0.278 421 A C 1.572 179.168 177.584 0.021 0.000 1.107 421 A CA -0.048 52.003 52.037 0.023 0.000 0.828 421 A CB -0.069 18.947 19.000 0.027 0.000 1.111 421 A HN 0.452 nan 8.150 nan 0.000 0.498 422 S N -1.485 114.228 115.700 0.021 0.000 2.402 422 S HA 0.071 4.537 4.470 -0.008 0.000 0.229 422 S C 0.441 175.053 174.600 0.019 0.000 1.021 422 S CA 1.238 59.449 58.200 0.018 0.000 0.974 422 S CB -0.224 62.985 63.200 0.015 0.000 0.800 422 S HN 0.539 nan 8.310 nan 0.000 0.484 423 V N 0.023 119.951 119.914 0.023 0.000 3.012 423 V HA 0.664 4.779 4.120 -0.008 0.000 0.307 423 V C 0.079 176.187 176.094 0.024 0.000 1.166 423 V CA -1.313 61.000 62.300 0.023 0.000 0.974 423 V CB 1.617 33.455 31.823 0.026 0.000 1.040 423 V HN 0.304 nan 8.190 nan 0.000 0.428 424 A N 0.000 122.832 122.820 0.020 0.000 2.254 424 A HA 0.000 4.315 4.320 -0.008 0.000 0.244 424 A CA 0.000 52.048 52.037 0.019 0.000 0.836 424 A CB 0.000 19.009 19.000 0.015 0.000 0.831 424 A HN 0.000 nan 8.150 nan 0.000 0.486