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 3kcv_1_C DATA FIRST_RESID 30 DATA SEQUENCE HPLKTFYLAI TAGVFISIAF VFYITATTGT GTMPFGMAKL VGGICFSLGL DATA SEQUENCE ILCVVCGADL FTSTVLIVVA KASGRITWGQ LAKNWLNVYF GNLVGALLFV DATA SEQUENCE LLMWLSGEYM TANGQWGLNV LQTADHKVHH TFIEAVCLGI LANLMVCLAV DATA SEQUENCE WMSYSGRSLM DKAFIMVLPV AMFVASGFEH SIANMFMIPM GIVIRDFASP DATA SEQUENCE EFWTAVGSAP ENFSHLTVMN FITDNLIPVT IGNIIGGGLL VGLTYWVIYL 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 30 H HA 0.000 nan 4.556 nan 0.000 0.296 30 H C 0.000 175.321 175.328 -0.012 0.000 0.993 30 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 30 H CB 0.000 29.753 29.762 -0.014 0.000 1.292 31 P HA -0.158 nan 4.420 nan 0.000 0.217 31 P C 1.577 178.957 177.300 0.133 0.000 1.151 31 P CA 0.922 64.141 63.100 0.199 0.000 0.849 31 P CB 0.463 32.251 31.700 0.146 0.000 0.787 32 L N -0.825 120.429 121.223 0.052 0.000 2.162 32 L HA -0.002 4.336 4.340 -0.003 0.000 0.205 32 L C 2.362 178.801 176.870 -0.719 0.000 1.086 32 L CA 1.647 56.239 54.840 -0.413 0.000 0.778 32 L CB -1.072 40.637 42.059 -0.583 0.000 0.928 32 L HN -0.129 nan 8.230 nan 0.000 0.446 33 K N -1.115 119.053 120.400 -0.386 0.000 2.057 33 K HA -0.167 4.151 4.320 -0.003 0.000 0.207 33 K C 1.936 178.517 176.600 -0.032 0.000 1.049 33 K CA 1.781 57.970 56.287 -0.164 0.000 0.931 33 K CB -0.033 32.472 32.500 0.008 0.000 0.714 33 K HN 0.211 nan 8.250 nan 0.000 0.440 34 T N 0.459 115.028 114.554 0.025 0.000 2.821 34 T HA -0.118 4.230 4.350 -0.003 0.000 0.267 34 T C 1.288 176.051 174.700 0.105 0.000 1.046 34 T CA 1.087 63.238 62.100 0.085 0.000 1.139 34 T CB -0.259 68.681 68.868 0.119 0.000 0.871 34 T HN 0.257 nan 8.240 nan 0.000 0.454 35 F N 0.771 120.691 119.950 -0.050 0.000 2.186 35 F HA -0.091 4.434 4.527 -0.003 0.000 0.299 35 F C 1.803 177.640 175.800 0.062 0.000 1.090 35 F CA 1.015 59.010 58.000 -0.008 0.000 1.307 35 F CB -0.270 38.706 39.000 -0.040 0.000 1.019 35 F HN 0.163 nan 8.300 nan 0.000 0.489 36 Y N 0.372 120.734 120.300 0.102 0.000 2.181 36 Y HA -0.191 4.357 4.550 -0.003 0.000 0.288 36 Y C 2.389 178.218 175.900 -0.118 0.000 1.146 36 Y CA 0.949 59.035 58.100 -0.023 0.000 1.164 36 Y CB -1.358 37.111 38.460 0.014 0.000 0.982 36 Y HN 0.081 nan 8.280 nan 0.000 0.515 37 L N -0.997 120.278 121.223 0.085 0.000 2.093 37 L HA -0.145 4.193 4.340 -0.003 0.000 0.208 37 L C 2.617 179.440 176.870 -0.079 0.000 1.085 37 L CA 1.020 55.860 54.840 0.001 0.000 0.755 37 L CB -0.840 41.246 42.059 0.045 0.000 0.904 37 L HN 0.160 nan 8.230 nan 0.000 0.435 38 A N 0.508 123.266 122.820 -0.103 0.000 1.898 38 A HA -0.140 4.179 4.320 -0.003 0.000 0.216 38 A C 2.205 179.630 177.584 -0.265 0.000 1.181 38 A CA 1.204 53.146 52.037 -0.159 0.000 0.620 38 A CB -0.565 18.340 19.000 -0.160 0.000 0.819 38 A HN 0.323 nan 8.150 nan 0.000 0.442 39 I N -0.118 120.233 120.570 -0.364 0.000 2.264 39 I HA -0.250 3.918 4.170 -0.003 0.000 0.248 39 I C 2.487 178.420 176.117 -0.307 0.000 1.111 39 I CA 1.792 62.885 61.300 -0.345 0.000 1.382 39 I CB -0.764 37.060 38.000 -0.294 0.000 1.060 39 I HN 0.270 nan 8.210 nan 0.000 0.418 40 T N 0.815 115.169 114.554 -0.334 0.000 2.746 40 T HA -0.127 4.221 4.350 -0.003 0.000 0.267 40 T C 2.081 176.331 174.700 -0.750 0.000 1.039 40 T CA 1.422 63.169 62.100 -0.589 0.000 1.142 40 T CB -0.290 68.245 68.868 -0.554 0.000 0.866 40 T HN 0.490 nan 8.240 nan 0.000 0.444 41 A N 1.392 123.994 122.820 -0.363 0.000 1.933 41 A HA 0.151 4.469 4.320 -0.003 0.000 0.218 41 A C 2.616 180.139 177.584 -0.102 0.000 1.175 41 A CA 1.755 53.725 52.037 -0.113 0.000 0.628 41 A CB -1.324 17.676 19.000 0.000 0.000 0.814 41 A HN 0.507 nan 8.150 nan 0.000 0.444 42 G N -0.567 108.134 108.800 -0.164 0.000 2.421 42 G HA2 -0.125 3.833 3.960 -0.003 0.000 0.216 42 G HA3 -0.125 3.833 3.960 -0.003 0.000 0.216 42 G C 1.531 176.330 174.900 -0.168 0.000 1.171 42 G CA 1.219 46.242 45.100 -0.129 0.000 0.775 42 G HN 0.299 nan 8.290 nan 0.000 0.543 43 V N 0.501 120.258 119.914 -0.261 0.000 2.295 43 V HA -0.099 4.019 4.120 -0.003 0.000 0.246 43 V C 2.572 178.442 176.094 -0.375 0.000 1.049 43 V CA 1.411 63.487 62.300 -0.372 0.000 1.024 43 V CB -0.594 31.032 31.823 -0.328 0.000 0.648 43 V HN 0.257 nan 8.190 nan 0.000 0.447 44 F N -0.381 119.384 119.950 -0.308 0.000 2.065 44 F HA -0.211 4.314 4.527 -0.003 0.000 0.298 44 F C 2.182 177.774 175.800 -0.346 0.000 1.112 44 F CA 1.391 59.214 58.000 -0.295 0.000 1.212 44 F CB -1.097 37.786 39.000 -0.195 0.000 0.975 44 F HN 0.127 nan 8.300 nan 0.000 0.476 45 I N -0.736 119.788 120.570 -0.075 0.000 2.439 45 I HA -0.187 3.982 4.170 -0.003 0.000 0.251 45 I C 2.496 178.501 176.117 -0.186 0.000 1.139 45 I CA 0.967 62.176 61.300 -0.151 0.000 1.438 45 I CB -1.148 36.852 38.000 -0.000 0.000 1.085 45 I HN -0.044 nan 8.210 nan 0.000 0.427 46 S N 0.244 115.760 115.700 -0.306 0.000 2.356 46 S HA -0.101 4.367 4.470 -0.003 0.000 0.223 46 S C 2.120 176.292 174.600 -0.713 0.000 1.032 46 S CA 1.176 58.989 58.200 -0.645 0.000 1.005 46 S CB -0.245 62.402 63.200 -0.922 0.000 0.867 46 S HN 0.355 nan 8.310 nan 0.000 0.449 47 I N 1.569 121.682 120.570 -0.762 0.000 2.208 47 I HA -0.270 3.898 4.170 -0.003 0.000 0.245 47 I C 2.684 178.694 176.117 -0.178 0.000 1.097 47 I CA 1.168 62.208 61.300 -0.433 0.000 1.363 47 I CB -0.668 37.113 38.000 -0.365 0.000 1.051 47 I HN 0.277 nan 8.210 nan 0.000 0.413 48 A N 0.871 123.509 122.820 -0.304 0.000 1.892 48 A HA -0.268 4.050 4.320 -0.003 0.000 0.218 48 A C 2.170 179.693 177.584 -0.101 0.000 1.188 48 A CA 1.780 53.538 52.037 -0.466 0.000 0.631 48 A CB -0.990 17.265 19.000 -1.241 0.000 0.822 48 A HN 0.357 nan 8.150 nan 0.000 0.447 49 F N -0.023 119.923 119.950 -0.007 0.000 2.234 49 F HA -0.065 4.460 4.527 -0.003 0.000 0.299 49 F C 2.443 178.469 175.800 0.377 0.000 1.087 49 F CA 0.756 58.966 58.000 0.350 0.000 1.340 49 F CB -0.420 38.845 39.000 0.442 0.000 1.031 49 F HN 0.028 nan 8.300 nan 0.000 0.500 50 V N -0.769 119.437 119.914 0.486 0.000 2.358 50 V HA -0.293 3.825 4.120 -0.003 0.000 0.246 50 V C 2.283 178.719 176.094 0.571 0.000 1.047 50 V CA 1.518 64.169 62.300 0.585 0.000 1.035 50 V CB -0.854 31.314 31.823 0.575 0.000 0.658 50 V HN 0.229 nan 8.190 nan 0.000 0.452 51 F N 0.022 120.131 119.950 0.266 0.000 2.216 51 F HA -0.179 4.346 4.527 -0.003 0.000 0.300 51 F C 2.277 178.212 175.800 0.225 0.000 1.085 51 F CA 1.360 59.477 58.000 0.195 0.000 1.326 51 F CB -0.740 38.310 39.000 0.084 0.000 1.027 51 F HN 0.332 nan 8.300 nan 0.000 0.497 52 Y N -0.093 120.355 120.300 0.246 0.000 2.220 52 Y HA -0.142 4.406 4.550 -0.003 0.000 0.291 52 Y C 2.260 178.202 175.900 0.071 0.000 1.129 52 Y CA 1.522 59.695 58.100 0.122 0.000 1.161 52 Y CB -0.383 38.255 38.460 0.297 0.000 0.997 52 Y HN -0.080 nan 8.280 nan 0.000 0.522 53 I N 0.170 120.820 120.570 0.132 0.000 2.163 53 I HA -0.301 3.867 4.170 -0.003 0.000 0.243 53 I C 2.269 178.261 176.117 -0.208 0.000 1.085 53 I CA 1.944 63.104 61.300 -0.232 0.000 1.347 53 I CB -1.646 36.013 38.000 -0.568 0.000 1.044 53 I HN 0.270 nan 8.210 nan 0.000 0.408 54 T N 1.227 115.844 114.554 0.105 0.000 2.708 54 T HA -0.122 4.226 4.350 -0.003 0.000 0.266 54 T C 1.988 176.737 174.700 0.083 0.000 1.037 54 T CA 1.630 63.885 62.100 0.258 0.000 1.146 54 T CB -0.306 68.845 68.868 0.471 0.000 0.865 54 T HN 0.455 nan 8.240 nan 0.000 0.435 55 A N 1.414 124.222 122.820 -0.020 0.000 1.972 55 A HA -0.079 4.239 4.320 -0.003 0.000 0.219 55 A C 2.374 179.841 177.584 -0.195 0.000 1.169 55 A CA 1.978 53.930 52.037 -0.142 0.000 0.635 55 A CB -0.794 18.020 19.000 -0.310 0.000 0.810 55 A HN 0.607 nan 8.150 nan 0.000 0.446 56 T N -3.804 110.571 114.554 -0.297 0.000 3.145 56 T HA 0.195 4.543 4.350 -0.003 0.000 0.255 56 T C 0.325 174.895 174.700 -0.217 0.000 1.039 56 T CA 0.315 62.225 62.100 -0.316 0.000 0.928 56 T CB -0.438 68.119 68.868 -0.518 0.000 1.029 56 T HN 0.096 nan 8.240 nan 0.000 0.554 57 T N 2.815 117.285 114.554 -0.140 0.000 2.752 57 T HA 0.494 4.842 4.350 -0.003 0.000 0.295 57 T C 0.999 175.678 174.700 -0.034 0.000 0.923 57 T CA 0.633 62.689 62.100 -0.072 0.000 1.112 57 T CB 0.040 68.911 68.868 0.006 0.000 0.884 57 T HN 0.849 nan 8.240 nan 0.000 0.525 58 G N 3.139 111.919 108.800 -0.034 0.000 2.526 58 G HA2 -0.147 3.812 3.960 -0.003 0.000 0.225 58 G HA3 -0.147 3.812 3.960 -0.003 0.000 0.225 58 G C 0.108 174.990 174.900 -0.030 0.000 1.120 58 G CA -0.265 44.825 45.100 -0.016 0.000 0.904 58 G HN 0.962 nan 8.290 nan 0.000 0.498 59 T N -2.484 112.045 114.554 -0.043 0.000 3.542 59 T HA 0.600 4.948 4.350 -0.003 0.000 0.276 59 T C 1.323 176.007 174.700 -0.026 0.000 1.412 59 T CA 0.526 62.597 62.100 -0.048 0.000 1.664 59 T CB 1.069 69.883 68.868 -0.090 0.000 0.863 59 T HN 1.118 nan 8.240 nan 0.000 0.661 60 G N 1.014 109.810 108.800 -0.007 0.000 2.608 60 G HA2 -0.018 3.940 3.960 -0.003 0.000 0.210 60 G HA3 -0.018 3.940 3.960 -0.003 0.000 0.210 60 G C 1.409 176.315 174.900 0.010 0.000 1.139 60 G CA 0.771 45.877 45.100 0.009 0.000 0.812 60 G HN 0.585 nan 8.290 nan 0.000 0.529 61 T N 0.126 114.681 114.554 0.003 0.000 2.962 61 T HA 0.139 4.487 4.350 -0.003 0.000 0.270 61 T C 1.162 175.863 174.700 0.002 0.000 1.088 61 T CA 0.354 62.456 62.100 0.003 0.000 1.127 61 T CB -0.329 68.539 68.868 -0.000 0.000 0.883 61 T HN 0.046 nan 8.240 nan 0.000 0.493 62 M N 1.855 121.452 119.600 -0.004 0.000 2.318 62 M HA 0.389 4.867 4.480 -0.003 0.000 0.347 62 M C -2.384 173.919 176.300 0.006 0.000 1.175 62 M CA -2.161 53.133 55.300 -0.011 0.000 1.075 62 M CB 1.611 34.189 32.600 -0.036 0.000 1.614 62 M HN -0.073 nan 8.290 nan 0.000 0.456 63 P HA -0.006 nan 4.420 nan 0.000 0.267 63 P C 0.236 177.572 177.300 0.059 0.000 1.209 63 P CA 0.060 63.188 63.100 0.048 0.000 0.763 63 P CB 0.250 31.970 31.700 0.033 0.000 0.816 64 F N 3.915 123.842 119.950 -0.039 0.000 2.048 64 F HA -0.315 4.210 4.527 -0.003 0.000 0.296 64 F C 2.250 178.019 175.800 -0.051 0.000 1.109 64 F CA 2.813 60.785 58.000 -0.047 0.000 1.214 64 F CB -0.965 38.010 39.000 -0.042 0.000 0.963 64 F HN 0.421 nan 8.300 nan 0.000 0.491 65 G N -0.878 107.994 108.800 0.121 0.000 2.422 65 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.218 65 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.218 65 G C 1.450 176.304 174.900 -0.076 0.000 1.146 65 G CA 1.049 46.160 45.100 0.018 0.000 0.769 65 G HN 0.307 nan 8.290 nan 0.000 0.547 66 M N 1.110 120.673 119.600 -0.060 0.000 2.200 66 M HA 0.264 4.742 4.480 -0.003 0.000 0.265 66 M C 2.809 179.036 176.300 -0.122 0.000 1.066 66 M CA 0.949 56.205 55.300 -0.073 0.000 1.127 66 M CB -0.679 31.894 32.600 -0.045 0.000 1.379 66 M HN 0.263 nan 8.290 nan 0.000 0.420 67 A N -0.976 121.745 122.820 -0.166 0.000 1.929 67 A HA -0.101 4.217 4.320 -0.003 0.000 0.216 67 A C 2.174 179.595 177.584 -0.272 0.000 1.176 67 A CA 1.382 53.291 52.037 -0.213 0.000 0.628 67 A CB -0.356 18.510 19.000 -0.223 0.000 0.816 67 A HN 0.259 nan 8.150 nan 0.000 0.444 68 K N -0.322 119.875 120.400 -0.338 0.000 2.057 68 K HA -0.052 4.266 4.320 -0.003 0.000 0.206 68 K C 1.825 178.316 176.600 -0.181 0.000 1.050 68 K CA 1.181 57.286 56.287 -0.304 0.000 0.935 68 K CB -0.738 31.493 32.500 -0.449 0.000 0.715 68 K HN 0.436 nan 8.250 nan 0.000 0.439 69 L N 0.158 121.284 121.223 -0.162 0.000 1.989 69 L HA -0.162 4.176 4.340 -0.003 0.000 0.211 69 L C 1.873 178.674 176.870 -0.115 0.000 1.071 69 L CA 1.691 56.461 54.840 -0.118 0.000 0.749 69 L CB -0.685 41.323 42.059 -0.085 0.000 0.890 69 L HN -0.024 nan 8.230 nan 0.000 0.431 70 V N 0.386 120.222 119.914 -0.129 0.000 2.407 70 V HA -0.180 3.938 4.120 -0.003 0.000 0.248 70 V C 2.584 178.575 176.094 -0.172 0.000 1.055 70 V CA 1.731 63.947 62.300 -0.141 0.000 1.049 70 V CB -1.276 30.466 31.823 -0.136 0.000 0.662 70 V HN 0.696 nan 8.190 nan 0.000 0.455 71 G N -0.281 108.414 108.800 -0.176 0.000 2.408 71 G HA2 -0.119 3.839 3.960 -0.003 0.000 0.217 71 G HA3 -0.119 3.839 3.960 -0.003 0.000 0.217 71 G C 1.611 176.606 174.900 0.160 0.000 1.150 71 G CA 0.849 45.877 45.100 -0.121 0.000 0.776 71 G HN 0.568 nan 8.290 nan 0.000 0.542 72 G N 1.336 110.158 108.800 0.037 0.000 2.459 72 G HA2 -0.218 3.741 3.960 -0.003 0.000 0.217 72 G HA3 -0.218 3.741 3.960 -0.003 0.000 0.217 72 G C 1.769 176.641 174.900 -0.047 0.000 1.183 72 G CA 0.928 45.973 45.100 -0.091 0.000 0.776 72 G HN 0.426 nan 8.290 nan 0.000 0.552 73 I N 0.358 120.880 120.570 -0.081 0.000 2.151 73 I HA -0.263 3.905 4.170 -0.003 0.000 0.243 73 I C 2.898 178.941 176.117 -0.123 0.000 1.080 73 I CA 0.922 62.165 61.300 -0.096 0.000 1.339 73 I CB -0.411 37.522 38.000 -0.112 0.000 1.039 73 I HN 0.204 nan 8.210 nan 0.000 0.409 74 C N 0.155 119.311 119.300 -0.240 0.000 2.413 74 C HA -0.223 4.236 4.460 -0.003 0.000 0.277 74 C C 2.741 177.647 174.990 -0.140 0.000 1.265 74 C CA 0.587 59.293 59.018 -0.519 0.000 1.752 74 C CB -1.164 25.854 27.740 -1.203 0.000 1.998 74 C HN 0.534 nan 8.230 nan 0.000 0.489 75 F N 2.785 122.639 119.950 -0.161 0.000 2.161 75 F HA -0.196 4.329 4.527 -0.003 0.000 0.300 75 F C 2.600 178.346 175.800 -0.090 0.000 1.089 75 F CA 1.980 59.913 58.000 -0.113 0.000 1.282 75 F CB -0.331 38.505 39.000 -0.274 0.000 1.010 75 F HN 0.290 nan 8.300 nan 0.000 0.485 76 S N 0.735 116.458 115.700 0.037 0.000 2.507 76 S HA -0.154 4.314 4.470 -0.003 0.000 0.235 76 S C 2.173 176.695 174.600 -0.130 0.000 0.988 76 S CA 0.829 59.015 58.200 -0.023 0.000 0.944 76 S CB -1.001 62.203 63.200 0.006 0.000 0.762 76 S HN 0.535 nan 8.310 nan 0.000 0.526 77 L N 1.931 123.088 121.223 -0.109 0.000 2.081 77 L HA -0.089 4.249 4.340 -0.003 0.000 0.212 77 L C 2.293 179.005 176.870 -0.262 0.000 1.080 77 L CA 2.301 57.065 54.840 -0.127 0.000 0.754 77 L CB -1.809 40.260 42.059 0.016 0.000 0.893 77 L HN 0.520 nan 8.230 nan 0.000 0.433 78 G N -0.095 108.489 108.800 -0.361 0.000 2.422 78 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.218 78 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.218 78 G C 1.570 176.281 174.900 -0.315 0.000 1.146 78 G CA 0.838 45.698 45.100 -0.399 0.000 0.769 78 G HN 0.408 nan 8.290 nan 0.000 0.547 79 L N 0.125 121.202 121.223 -0.243 0.000 2.209 79 L HA 0.339 4.677 4.340 -0.003 0.000 0.207 79 L C 2.601 179.386 176.870 -0.142 0.000 1.094 79 L CA 0.677 55.436 54.840 -0.135 0.000 0.790 79 L CB -0.079 41.953 42.059 -0.045 0.000 0.932 79 L HN 0.189 nan 8.230 nan 0.000 0.447 80 I N -1.524 118.945 120.570 -0.167 0.000 2.252 80 I HA -0.282 3.886 4.170 -0.003 0.000 0.245 80 I C 2.159 178.116 176.117 -0.266 0.000 1.102 80 I CA 0.637 61.838 61.300 -0.164 0.000 1.385 80 I CB -0.261 37.653 38.000 -0.144 0.000 1.064 80 I HN 0.212 nan 8.210 nan 0.000 0.414 81 L N 0.342 121.303 121.223 -0.437 0.000 1.990 81 L HA -0.294 4.044 4.340 -0.003 0.000 0.213 81 L C 2.686 179.039 176.870 -0.863 0.000 1.072 81 L CA 1.833 56.182 54.840 -0.818 0.000 0.755 81 L CB -1.045 40.236 42.059 -1.297 0.000 0.889 81 L HN 0.358 nan 8.230 nan 0.000 0.432 82 C N -1.738 117.219 119.300 -0.572 0.000 2.393 82 C HA -0.180 4.278 4.460 -0.003 0.000 0.276 82 C C 2.784 177.799 174.990 0.043 0.000 1.215 82 C CA 1.104 60.134 59.018 0.020 0.000 1.743 82 C CB -0.722 27.092 27.740 0.124 0.000 2.044 82 C HN 0.429 nan 8.230 nan 0.000 0.464 83 V N -0.254 119.645 119.914 -0.025 0.000 2.407 83 V HA -0.097 4.021 4.120 -0.003 0.000 0.245 83 V C 2.229 178.311 176.094 -0.020 0.000 1.041 83 V CA 1.591 63.903 62.300 0.019 0.000 1.040 83 V CB -0.497 31.340 31.823 0.023 0.000 0.671 83 V HN 0.443 nan 8.190 nan 0.000 0.455 84 V N -1.475 118.397 119.914 -0.069 0.000 3.041 84 V HA -0.140 3.978 4.120 -0.003 0.000 0.260 84 V C 1.895 177.963 176.094 -0.043 0.000 1.105 84 V CA 1.539 63.796 62.300 -0.071 0.000 1.125 84 V CB -0.167 31.602 31.823 -0.091 0.000 0.730 84 V HN 0.655 nan 8.190 nan 0.000 0.479 85 C N 0.014 119.306 119.300 -0.014 0.000 3.038 85 C HA 0.509 4.967 4.460 -0.003 0.000 0.279 85 C C 1.609 176.677 174.990 0.129 0.000 1.276 85 C CA -0.162 58.902 59.018 0.076 0.000 1.697 85 C CB -0.798 27.042 27.740 0.167 0.000 2.032 85 C HN 0.700 nan 8.230 nan 0.000 0.636 86 G N 1.799 110.665 108.800 0.110 0.000 2.374 86 G HA2 0.105 4.064 3.960 -0.003 0.000 0.289 86 G HA3 0.105 4.064 3.960 -0.003 0.000 0.289 86 G C 0.094 175.081 174.900 0.145 0.000 1.004 86 G CA 0.413 45.583 45.100 0.117 0.000 1.292 86 G HN 0.830 nan 8.290 nan 0.000 0.502 87 A N 0.192 123.125 122.820 0.189 0.000 3.322 87 A HA 0.877 5.195 4.320 -0.003 0.000 0.201 87 A C 0.305 177.947 177.584 0.097 0.000 1.668 87 A CA 0.095 52.213 52.037 0.135 0.000 0.861 87 A CB 0.946 20.055 19.000 0.182 0.000 1.769 87 A HN 0.479 nan 8.150 nan 0.000 0.578 88 D N -0.335 120.099 120.400 0.058 0.000 2.328 88 D HA 0.394 5.032 4.640 -0.003 0.000 0.243 88 D C -1.894 174.431 176.300 0.043 0.000 1.324 88 D CA -0.104 53.926 54.000 0.050 0.000 0.966 88 D CB 0.945 41.769 40.800 0.039 0.000 1.324 88 D HN 0.250 nan 8.370 nan 0.000 0.549 89 L N 4.088 125.348 121.223 0.062 0.000 2.265 89 L HA 0.455 4.793 4.340 -0.003 0.000 0.289 89 L C -0.307 176.604 176.870 0.068 0.000 1.033 89 L CA -0.658 54.232 54.840 0.083 0.000 0.814 89 L CB 0.658 42.779 42.059 0.104 0.000 1.203 89 L HN 0.234 nan 8.230 nan 0.000 0.423 90 F N 6.252 126.151 119.950 -0.084 0.000 2.306 90 F HA -0.067 4.458 4.527 -0.003 0.000 0.412 90 F C 1.486 177.124 175.800 -0.269 0.000 0.951 90 F CA 1.664 59.545 58.000 -0.197 0.000 1.022 90 F CB -0.112 38.783 39.000 -0.175 0.000 0.852 90 F HN 0.942 nan 8.300 nan 0.000 0.511 91 T N -0.299 113.742 114.554 -0.855 0.000 7.776 91 T HA -0.358 3.990 4.350 -0.003 0.000 0.302 91 T C 1.443 175.982 174.700 -0.268 0.000 2.093 91 T CA 1.461 63.116 62.100 -0.742 0.000 3.360 91 T CB -2.425 65.889 68.868 -0.922 0.000 1.793 91 T HN 1.181 nan 8.240 nan 0.000 1.076 92 S N 1.735 117.360 115.700 -0.126 0.000 2.387 92 S HA -0.103 4.365 4.470 -0.003 0.000 0.230 92 S C 1.683 176.269 174.600 -0.025 0.000 1.035 92 S CA 1.833 60.017 58.200 -0.026 0.000 1.014 92 S CB -1.249 61.967 63.200 0.027 0.000 0.836 92 S HN 1.532 nan 8.310 nan 0.000 0.466 93 T N -0.681 113.845 114.554 -0.047 0.000 3.264 93 T HA 0.491 4.840 4.350 -0.003 0.000 0.257 93 T C 1.151 175.809 174.700 -0.071 0.000 0.976 93 T CA -0.216 61.846 62.100 -0.063 0.000 0.908 93 T CB 0.213 69.044 68.868 -0.062 0.000 1.082 93 T HN 0.123 nan 8.240 nan 0.000 0.567 94 V N 1.848 121.729 119.914 -0.055 0.000 2.231 94 V HA -0.184 3.934 4.120 -0.003 0.000 0.248 94 V C 2.495 178.555 176.094 -0.057 0.000 1.054 94 V CA 2.011 64.293 62.300 -0.031 0.000 1.015 94 V CB -0.506 31.307 31.823 -0.016 0.000 0.638 94 V HN 0.628 nan 8.190 nan 0.000 0.444 95 L N -1.123 120.062 121.223 -0.064 0.000 2.201 95 L HA -0.135 4.203 4.340 -0.003 0.000 0.212 95 L C 2.365 179.268 176.870 0.055 0.000 1.105 95 L CA 0.786 55.566 54.840 -0.101 0.000 0.775 95 L CB -0.689 41.199 42.059 -0.286 0.000 0.913 95 L HN 0.258 nan 8.230 nan 0.000 0.440 96 I N 0.134 120.702 120.570 -0.004 0.000 2.113 96 I HA -0.203 3.965 4.170 -0.003 0.000 0.238 96 I C 2.371 178.410 176.117 -0.131 0.000 1.070 96 I CA 1.270 62.453 61.300 -0.194 0.000 1.332 96 I CB -0.710 36.879 38.000 -0.685 0.000 1.044 96 I HN -0.046 nan 8.210 nan 0.000 0.402 97 V N -0.513 119.333 119.914 -0.114 0.000 3.078 97 V HA -0.138 3.981 4.120 -0.003 0.000 0.265 97 V C 2.216 178.254 176.094 -0.092 0.000 1.122 97 V CA 0.689 62.942 62.300 -0.079 0.000 1.141 97 V CB -0.843 30.950 31.823 -0.049 0.000 0.735 97 V HN 0.208 nan 8.190 nan 0.000 0.498 98 V N 0.541 120.397 119.914 -0.097 0.000 2.278 98 V HA -0.035 4.083 4.120 -0.003 0.000 0.238 98 V C 2.682 178.728 176.094 -0.079 0.000 1.039 98 V CA 1.833 64.053 62.300 -0.133 0.000 1.017 98 V CB -0.900 30.825 31.823 -0.164 0.000 0.657 98 V HN 0.489 nan 8.190 nan 0.000 0.462 99 A N -0.206 122.620 122.820 0.010 0.000 2.019 99 A HA -0.230 4.088 4.320 -0.003 0.000 0.219 99 A C 2.271 179.887 177.584 0.054 0.000 1.164 99 A CA 2.081 54.165 52.037 0.080 0.000 0.644 99 A CB -0.491 18.690 19.000 0.302 0.000 0.805 99 A HN 0.551 nan 8.150 nan 0.000 0.449 100 K N -0.134 120.287 120.400 0.034 0.000 2.103 100 K HA 0.042 4.360 4.320 -0.003 0.000 0.204 100 K C 1.780 178.381 176.600 0.003 0.000 1.052 100 K CA 1.061 57.363 56.287 0.025 0.000 0.945 100 K CB -0.275 32.234 32.500 0.015 0.000 0.722 100 K HN 0.316 nan 8.250 nan 0.000 0.443 101 A N 0.350 123.154 122.820 -0.027 0.000 2.235 101 A HA 0.060 4.378 4.320 -0.003 0.000 0.208 101 A C 0.718 178.272 177.584 -0.049 0.000 1.172 101 A CA 0.872 52.882 52.037 -0.044 0.000 0.786 101 A CB -0.219 18.736 19.000 -0.076 0.000 0.804 101 A HN 0.393 nan 8.150 nan 0.000 0.479 102 S N -3.409 112.269 115.700 -0.037 0.000 3.361 102 S HA -0.183 4.285 4.470 -0.003 0.000 0.288 102 S C 1.595 176.153 174.600 -0.071 0.000 1.269 102 S CA 1.204 59.383 58.200 -0.034 0.000 0.976 102 S CB -1.862 61.324 63.200 -0.023 0.000 1.162 102 S HN 2.397 nan 8.310 nan 0.000 0.643 103 G N 0.363 109.094 108.800 -0.114 0.000 2.241 103 G HA2 -0.334 3.624 3.960 -0.003 0.000 0.244 103 G HA3 -0.334 3.624 3.960 -0.003 0.000 0.244 103 G C 0.132 174.927 174.900 -0.176 0.000 0.998 103 G CA 0.378 45.370 45.100 -0.181 0.000 0.621 103 G HN 0.597 nan 8.290 nan 0.000 0.519 104 R N 0.513 120.943 120.500 -0.117 0.000 4.902 104 R HA 0.654 4.992 4.340 -0.003 0.000 0.201 104 R C 0.271 176.504 176.300 -0.111 0.000 2.020 104 R CA 0.298 56.342 56.100 -0.094 0.000 1.674 104 R CB -0.385 29.883 30.300 -0.054 0.000 1.349 104 R HN 0.568 nan 8.270 nan 0.000 0.813 105 I N -1.376 119.086 120.570 -0.181 0.000 2.769 105 I HA 0.282 4.450 4.170 -0.003 0.000 0.298 105 I C -0.655 175.292 176.117 -0.283 0.000 1.128 105 I CA -0.740 60.443 61.300 -0.194 0.000 1.031 105 I CB 2.412 40.297 38.000 -0.191 0.000 1.235 105 I HN 0.070 nan 8.210 nan 0.000 0.423 106 T N 5.445 119.894 114.554 -0.176 0.000 2.799 106 T HA 0.212 4.561 4.350 -0.003 0.000 0.286 106 T C 0.986 175.633 174.700 -0.088 0.000 0.973 106 T CA -0.298 61.751 62.100 -0.085 0.000 1.035 106 T CB 0.618 69.495 68.868 0.016 0.000 0.932 106 T HN 0.627 nan 8.240 nan 0.000 0.469 107 W N 3.284 124.538 121.300 -0.075 0.000 2.311 107 W HA -0.114 4.545 4.660 -0.003 0.000 0.326 107 W C 2.401 178.834 176.519 -0.143 0.000 1.239 107 W CA 1.704 58.982 57.345 -0.110 0.000 1.258 107 W CB -1.131 28.265 29.460 -0.106 0.000 1.165 107 W HN 0.952 nan 8.180 nan 0.000 0.466 108 G N 0.027 108.909 108.800 0.137 0.000 2.453 108 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.215 108 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.215 108 G C 1.181 176.065 174.900 -0.026 0.000 1.201 108 G CA 0.472 45.581 45.100 0.015 0.000 0.784 108 G HN 0.281 nan 8.290 nan 0.000 0.545 109 Q N -0.021 119.776 119.800 -0.005 0.000 2.292 109 Q HA 0.365 4.703 4.340 -0.003 0.000 0.235 109 Q C 1.205 177.185 176.000 -0.033 0.000 0.910 109 Q CA -0.110 55.683 55.803 -0.016 0.000 0.952 109 Q CB 0.087 28.822 28.738 -0.005 0.000 1.089 109 Q HN 0.526 nan 8.270 nan 0.000 0.431 110 L N -2.289 118.896 121.223 -0.064 0.000 2.885 110 L HA 0.297 4.635 4.340 -0.003 0.000 0.251 110 L C 1.269 178.060 176.870 -0.131 0.000 1.071 110 L CA 0.433 55.224 54.840 -0.082 0.000 0.956 110 L CB 0.357 42.336 42.059 -0.134 0.000 1.483 110 L HN 0.116 nan 8.230 nan 0.000 0.525 111 A N 0.099 122.748 122.820 -0.286 0.000 2.348 111 A HA 0.097 4.415 4.320 -0.003 0.000 0.224 111 A C 1.758 179.065 177.584 -0.462 0.000 1.227 111 A CA 0.117 51.720 52.037 -0.724 0.000 0.885 111 A CB -0.163 18.217 19.000 -1.033 0.000 0.933 111 A HN 0.431 nan 8.150 nan 0.000 0.506 112 K N 0.072 120.371 120.400 -0.168 0.000 2.209 112 K HA -0.106 4.212 4.320 -0.003 0.000 0.204 112 K C 1.178 177.826 176.600 0.080 0.000 1.048 112 K CA 1.639 57.899 56.287 -0.045 0.000 0.940 112 K CB -0.379 32.110 32.500 -0.017 0.000 0.729 112 K HN 0.467 nan 8.250 nan 0.000 0.451 113 N N -0.187 118.602 118.700 0.149 0.000 2.457 113 N HA -0.059 4.679 4.740 -0.003 0.000 0.180 113 N C 0.976 176.741 175.510 0.425 0.000 1.050 113 N CA 0.224 53.429 53.050 0.258 0.000 0.906 113 N CB 0.005 38.630 38.487 0.230 0.000 0.968 113 N HN 0.231 nan 8.380 nan 0.000 0.445 114 W N 1.366 122.748 121.300 0.136 0.000 2.290 114 W HA -0.224 4.434 4.660 -0.003 0.000 0.323 114 W C 2.073 178.805 176.519 0.356 0.000 1.260 114 W CA 0.579 58.066 57.345 0.237 0.000 1.266 114 W CB -1.274 28.299 29.460 0.188 0.000 1.149 114 W HN 0.158 nan 8.180 nan 0.000 0.482 115 L N 1.063 122.576 121.223 0.483 0.000 1.997 115 L HA -0.301 4.038 4.340 -0.003 0.000 0.216 115 L C 2.129 179.243 176.870 0.407 0.000 1.074 115 L CA 2.747 57.795 54.840 0.347 0.000 0.763 115 L CB -1.384 40.801 42.059 0.210 0.000 0.890 115 L HN 0.029 nan 8.230 nan 0.000 0.434 116 N N -1.136 117.794 118.700 0.383 0.000 2.142 116 N HA -0.155 4.583 4.740 -0.003 0.000 0.186 116 N C 1.728 177.508 175.510 0.450 0.000 1.023 116 N CA 1.635 54.950 53.050 0.443 0.000 0.852 116 N CB -0.250 38.451 38.487 0.357 0.000 0.998 116 N HN 0.260 nan 8.380 nan 0.000 0.424 117 V N 0.010 120.145 119.914 0.368 0.000 2.343 117 V HA -0.223 3.895 4.120 -0.003 0.000 0.247 117 V C 1.823 178.075 176.094 0.264 0.000 1.051 117 V CA 1.655 64.112 62.300 0.261 0.000 1.036 117 V CB -0.795 31.169 31.823 0.235 0.000 0.654 117 V HN 0.377 nan 8.190 nan 0.000 0.451 118 Y N -0.415 120.050 120.300 0.276 0.000 2.128 118 Y HA -0.311 4.237 4.550 -0.003 0.000 0.284 118 Y C 2.289 178.291 175.900 0.169 0.000 1.154 118 Y CA 2.335 60.528 58.100 0.156 0.000 1.149 118 Y CB -0.340 38.180 38.460 0.101 0.000 0.976 118 Y HN 0.289 nan 8.280 nan 0.000 0.505 119 F N 0.292 120.437 119.950 0.325 0.000 2.134 119 F HA -0.052 4.473 4.527 -0.003 0.000 0.299 119 F C 2.292 178.156 175.800 0.107 0.000 1.097 119 F CA 1.644 59.807 58.000 0.271 0.000 1.264 119 F CB -1.010 38.210 39.000 0.368 0.000 1.001 119 F HN 0.025 nan 8.300 nan 0.000 0.479 120 G N -0.109 108.578 108.800 -0.188 0.000 2.418 120 G HA2 -0.324 3.634 3.960 -0.003 0.000 0.217 120 G HA3 -0.324 3.634 3.960 -0.003 0.000 0.217 120 G C 1.525 176.148 174.900 -0.462 0.000 1.158 120 G CA 1.002 45.620 45.100 -0.804 0.000 0.771 120 G HN 0.479 nan 8.290 nan 0.000 0.545 121 N N -0.042 118.508 118.700 -0.250 0.000 2.061 121 N HA -0.149 4.590 4.740 -0.003 0.000 0.193 121 N C 2.053 177.453 175.510 -0.183 0.000 1.030 121 N CA 1.137 54.068 53.050 -0.198 0.000 0.856 121 N CB -0.187 38.189 38.487 -0.185 0.000 1.023 121 N HN 0.265 nan 8.380 nan 0.000 0.424 122 L N 0.962 122.076 121.223 -0.182 0.000 2.017 122 L HA -0.101 4.237 4.340 -0.003 0.000 0.208 122 L C 1.888 178.695 176.870 -0.106 0.000 1.073 122 L CA 1.470 56.256 54.840 -0.091 0.000 0.745 122 L CB -0.602 41.474 42.059 0.028 0.000 0.894 122 L HN -0.017 nan 8.230 nan 0.000 0.432 123 V N 0.428 120.186 119.914 -0.261 0.000 2.343 123 V HA -0.187 3.931 4.120 -0.003 0.000 0.247 123 V C 2.672 178.695 176.094 -0.119 0.000 1.051 123 V CA 1.665 63.837 62.300 -0.214 0.000 1.036 123 V CB -1.644 29.986 31.823 -0.322 0.000 0.654 123 V HN 0.655 nan 8.190 nan 0.000 0.451 124 G N -0.166 108.535 108.800 -0.165 0.000 2.491 124 G HA2 -0.292 3.667 3.960 -0.003 0.000 0.218 124 G HA3 -0.292 3.667 3.960 -0.003 0.000 0.218 124 G C 1.785 176.691 174.900 0.010 0.000 1.180 124 G CA 1.366 46.403 45.100 -0.106 0.000 0.774 124 G HN 0.613 nan 8.290 nan 0.000 0.562 125 A N 0.827 123.666 122.820 0.032 0.000 1.852 125 A HA -0.075 4.243 4.320 -0.003 0.000 0.217 125 A C 2.486 180.215 177.584 0.242 0.000 1.215 125 A CA 1.772 53.911 52.037 0.170 0.000 0.641 125 A CB -0.765 18.324 19.000 0.147 0.000 0.838 125 A HN 0.348 nan 8.150 nan 0.000 0.450 126 L N -0.638 120.666 121.223 0.136 0.000 2.042 126 L HA -0.218 4.120 4.340 -0.003 0.000 0.210 126 L C 2.686 179.631 176.870 0.124 0.000 1.076 126 L CA 1.291 56.199 54.840 0.112 0.000 0.749 126 L CB -0.752 41.346 42.059 0.065 0.000 0.893 126 L HN 0.421 nan 8.230 nan 0.000 0.432 127 L N -1.359 119.930 121.223 0.109 0.000 2.042 127 L HA -0.271 4.067 4.340 -0.003 0.000 0.210 127 L C 2.594 179.564 176.870 0.165 0.000 1.076 127 L CA 1.494 56.396 54.840 0.103 0.000 0.749 127 L CB -0.556 41.547 42.059 0.072 0.000 0.893 127 L HN 0.183 nan 8.230 nan 0.000 0.432 128 F N -0.076 119.923 119.950 0.080 0.000 2.206 128 F HA -0.144 4.381 4.527 -0.003 0.000 0.298 128 F C 2.306 178.280 175.800 0.289 0.000 1.090 128 F CA 0.934 59.003 58.000 0.114 0.000 1.323 128 F CB -0.176 38.827 39.000 0.005 0.000 1.028 128 F HN -0.275 nan 8.300 nan 0.000 0.492 129 V N 0.261 120.465 119.914 0.484 0.000 2.324 129 V HA -0.316 3.802 4.120 -0.003 0.000 0.250 129 V C 2.381 178.560 176.094 0.142 0.000 1.060 129 V CA 1.936 64.426 62.300 0.316 0.000 1.042 129 V CB -0.818 31.057 31.823 0.086 0.000 0.650 129 V HN 0.391 nan 8.190 nan 0.000 0.450 130 L N -0.318 120.953 121.223 0.080 0.000 2.017 130 L HA -0.113 4.225 4.340 -0.003 0.000 0.208 130 L C 2.177 179.066 176.870 0.032 0.000 1.073 130 L CA 1.974 56.846 54.840 0.054 0.000 0.745 130 L CB -0.835 41.237 42.059 0.022 0.000 0.894 130 L HN 0.297 nan 8.230 nan 0.000 0.432 131 L N -0.856 120.323 121.223 -0.074 0.000 2.046 131 L HA -0.181 4.157 4.340 -0.003 0.000 0.208 131 L C 2.285 179.021 176.870 -0.223 0.000 1.077 131 L CA 1.925 56.650 54.840 -0.191 0.000 0.747 131 L CB -0.637 41.212 42.059 -0.349 0.000 0.896 131 L HN 0.286 nan 8.230 nan 0.000 0.432 132 M N -1.819 117.646 119.600 -0.224 0.000 2.254 132 M HA -0.217 4.261 4.480 -0.003 0.000 0.265 132 M C 2.096 178.411 176.300 0.024 0.000 1.066 132 M CA 1.209 56.438 55.300 -0.120 0.000 1.123 132 M CB -1.418 31.252 32.600 0.116 0.000 1.388 132 M HN 0.578 nan 8.290 nan 0.000 0.425 133 W N 1.142 122.374 121.300 -0.113 0.000 2.380 133 W HA -0.185 4.473 4.660 -0.003 0.000 0.317 133 W C 1.790 178.248 176.519 -0.102 0.000 1.196 133 W CA 1.002 58.276 57.345 -0.118 0.000 1.307 133 W CB -0.296 29.063 29.460 -0.168 0.000 1.157 133 W HN 0.100 nan 8.180 nan 0.000 0.483 134 L N 1.538 122.696 121.223 -0.109 0.000 2.127 134 L HA -0.265 4.073 4.340 -0.003 0.000 0.211 134 L C 2.698 179.426 176.870 -0.237 0.000 1.089 134 L CA 1.819 56.536 54.840 -0.205 0.000 0.757 134 L CB -1.380 40.623 42.059 -0.094 0.000 0.899 134 L HN 0.073 nan 8.230 nan 0.000 0.434 135 S N 0.149 115.720 115.700 -0.216 0.000 2.500 135 S HA -0.077 4.391 4.470 -0.003 0.000 0.239 135 S C 1.577 176.016 174.600 -0.268 0.000 0.989 135 S CA 0.540 58.604 58.200 -0.226 0.000 0.951 135 S CB -0.665 62.393 63.200 -0.236 0.000 0.759 135 S HN 0.596 nan 8.310 nan 0.000 0.523 136 G N 1.106 109.714 108.800 -0.319 0.000 2.323 136 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.292 136 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.292 136 G C 0.312 174.989 174.900 -0.372 0.000 1.040 136 G CA 0.610 45.507 45.100 -0.339 0.000 0.942 136 G HN 0.617 nan 8.290 nan 0.000 0.506 137 E N -0.536 119.426 120.200 -0.397 0.000 2.318 137 E HA 0.035 4.383 4.350 -0.003 0.000 0.193 137 E C 1.973 178.162 176.600 -0.685 0.000 0.998 137 E CA 1.110 57.120 56.400 -0.650 0.000 0.859 137 E CB -0.305 28.872 29.700 -0.872 0.000 0.812 137 E HN 0.931 nan 8.360 nan 0.000 0.492 138 Y N -0.831 119.220 120.300 -0.416 0.000 2.569 138 Y HA -0.019 4.529 4.550 -0.003 0.000 0.293 138 Y C 1.398 177.205 175.900 -0.155 0.000 1.144 138 Y CA 0.918 58.962 58.100 -0.094 0.000 1.321 138 Y CB -0.146 38.294 38.460 -0.033 0.000 0.982 138 Y HN 0.021 nan 8.280 nan 0.000 0.558 139 M N 0.206 119.332 119.600 -0.790 0.000 2.382 139 M HA 0.131 4.609 4.480 -0.003 0.000 0.247 139 M C 0.201 176.346 176.300 -0.258 0.000 1.104 139 M CA 0.256 55.186 55.300 -0.616 0.000 1.030 139 M CB -0.141 32.025 32.600 -0.725 0.000 1.424 139 M HN 0.060 nan 8.290 nan 0.000 0.486 140 T N 1.498 115.892 114.554 -0.266 0.000 2.930 140 T HA 0.339 4.687 4.350 -0.003 0.000 0.306 140 T C 0.961 175.682 174.700 0.035 0.000 1.045 140 T CA 0.740 62.736 62.100 -0.175 0.000 1.134 140 T CB 0.968 69.641 68.868 -0.326 0.000 0.961 140 T HN 0.447 nan 8.240 nan 0.000 0.545 141 A N 3.372 126.211 122.820 0.032 0.000 3.141 141 A HA -0.179 4.139 4.320 -0.003 0.000 0.242 141 A C 1.088 178.709 177.584 0.061 0.000 1.313 141 A CA 0.641 52.725 52.037 0.078 0.000 1.060 141 A CB -2.341 16.756 19.000 0.161 0.000 1.153 141 A HN 1.065 nan 8.150 nan 0.000 0.847 142 N N -2.917 115.798 118.700 0.026 0.000 2.862 142 N HA -0.114 4.624 4.740 -0.003 0.000 0.248 142 N C 1.381 176.931 175.510 0.067 0.000 1.116 142 N CA 2.602 55.668 53.050 0.026 0.000 0.727 142 N CB -1.385 37.117 38.487 0.026 0.000 1.083 142 N HN 2.592 nan 8.380 nan 0.000 0.555 143 G N -0.697 108.162 108.800 0.100 0.000 2.258 143 G HA2 -0.324 3.634 3.960 -0.003 0.000 0.233 143 G HA3 -0.324 3.634 3.960 -0.003 0.000 0.233 143 G C 0.727 175.807 174.900 0.300 0.000 1.006 143 G CA 0.579 45.829 45.100 0.250 0.000 0.620 143 G HN 0.453 nan 8.290 nan 0.000 0.511 144 Q N -0.839 119.077 119.800 0.194 0.000 2.297 144 Q HA -0.025 4.313 4.340 -0.003 0.000 0.204 144 Q C 2.034 178.137 176.000 0.171 0.000 0.962 144 Q CA 1.306 57.204 55.803 0.158 0.000 0.879 144 Q CB -0.035 28.762 28.738 0.098 0.000 0.947 144 Q HN 0.773 nan 8.270 nan 0.000 0.462 145 W N 1.631 122.954 121.300 0.038 0.000 2.332 145 W HA -0.176 4.482 4.660 -0.003 0.000 0.321 145 W C 2.343 178.892 176.519 0.049 0.000 1.219 145 W CA 2.340 59.704 57.345 0.033 0.000 1.277 145 W CB -0.675 28.791 29.460 0.010 0.000 1.161 145 W HN 0.208 nan 8.180 nan 0.000 0.476 146 G N 0.133 109.194 108.800 0.435 0.000 2.422 146 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.218 146 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.218 146 G C 1.356 176.390 174.900 0.224 0.000 1.146 146 G CA 1.132 46.419 45.100 0.312 0.000 0.769 146 G HN 0.304 nan 8.290 nan 0.000 0.547 147 L N 1.156 122.546 121.223 0.278 0.000 2.017 147 L HA -0.045 4.293 4.340 -0.003 0.000 0.208 147 L C 2.400 179.264 176.870 -0.010 0.000 1.073 147 L CA 2.145 57.078 54.840 0.156 0.000 0.745 147 L CB -0.646 41.516 42.059 0.171 0.000 0.894 147 L HN 0.202 nan 8.230 nan 0.000 0.432 148 N N -0.249 118.420 118.700 -0.052 0.000 2.094 148 N HA -0.187 4.551 4.740 -0.003 0.000 0.191 148 N C 1.767 177.153 175.510 -0.208 0.000 1.023 148 N CA 2.046 55.009 53.050 -0.145 0.000 0.857 148 N CB -0.316 38.034 38.487 -0.229 0.000 1.013 148 N HN 0.310 nan 8.380 nan 0.000 0.426 149 V N 1.268 121.018 119.914 -0.273 0.000 2.343 149 V HA -0.208 3.911 4.120 -0.003 0.000 0.247 149 V C 2.533 178.466 176.094 -0.267 0.000 1.051 149 V CA 1.311 63.427 62.300 -0.306 0.000 1.036 149 V CB -0.600 31.043 31.823 -0.299 0.000 0.654 149 V HN 0.247 nan 8.190 nan 0.000 0.451 150 L N -0.501 120.549 121.223 -0.289 0.000 2.017 150 L HA -0.221 4.117 4.340 -0.003 0.000 0.208 150 L C 2.773 179.366 176.870 -0.461 0.000 1.073 150 L CA 1.741 56.273 54.840 -0.513 0.000 0.745 150 L CB -0.633 40.857 42.059 -0.948 0.000 0.894 150 L HN 0.341 nan 8.230 nan 0.000 0.432 151 Q N -0.798 118.831 119.800 -0.285 0.000 2.079 151 Q HA -0.159 4.179 4.340 -0.003 0.000 0.200 151 Q C 2.190 178.190 176.000 -0.001 0.000 0.974 151 Q CA 2.026 57.803 55.803 -0.043 0.000 0.840 151 Q CB -0.253 28.504 28.738 0.032 0.000 0.898 151 Q HN 0.538 nan 8.270 nan 0.000 0.430 152 T N 1.052 115.581 114.554 -0.041 0.000 2.698 152 T HA -0.096 4.252 4.350 -0.003 0.000 0.260 152 T C 2.034 176.751 174.700 0.027 0.000 1.044 152 T CA 1.145 63.265 62.100 0.032 0.000 1.149 152 T CB -0.453 68.407 68.868 -0.015 0.000 0.864 152 T HN 0.370 nan 8.240 nan 0.000 0.419 153 A N 2.106 124.864 122.820 -0.104 0.000 1.917 153 A HA -0.252 4.067 4.320 -0.003 0.000 0.219 153 A C 2.173 179.747 177.584 -0.017 0.000 1.182 153 A CA 2.161 54.122 52.037 -0.127 0.000 0.633 153 A CB -0.929 17.940 19.000 -0.218 0.000 0.819 153 A HN 0.516 nan 8.150 nan 0.000 0.448 154 D N -1.022 119.391 120.400 0.022 0.000 2.088 154 D HA -0.254 4.384 4.640 -0.003 0.000 0.196 154 D C 1.737 178.112 176.300 0.125 0.000 0.983 154 D CA 1.872 55.952 54.000 0.133 0.000 0.846 154 D CB -0.714 40.206 40.800 0.199 0.000 0.992 154 D HN 0.577 nan 8.370 nan 0.000 0.448 155 H N 0.909 119.958 119.070 -0.034 0.000 2.421 155 H HA -0.200 4.354 4.556 -0.003 0.000 0.287 155 H C 1.864 177.153 175.328 -0.066 0.000 1.129 155 H CA 2.672 58.664 56.048 -0.093 0.000 1.179 155 H CB -0.107 29.641 29.762 -0.023 0.000 1.352 155 H HN 0.194 nan 8.280 nan 0.000 0.488 156 K N -0.331 119.998 120.400 -0.117 0.000 2.288 156 K HA -0.006 4.312 4.320 -0.003 0.000 0.201 156 K C 1.795 178.402 176.600 0.012 0.000 1.048 156 K CA 1.195 57.463 56.287 -0.031 0.000 0.956 156 K CB 0.324 32.908 32.500 0.141 0.000 0.746 156 K HN 0.405 nan 8.250 nan 0.000 0.461 157 V N -1.977 117.952 119.914 0.025 0.000 3.577 157 V HA 0.080 4.198 4.120 -0.003 0.000 0.294 157 V C 0.419 176.416 176.094 -0.162 0.000 1.317 157 V CA 0.519 62.852 62.300 0.054 0.000 1.169 157 V CB -0.691 31.238 31.823 0.178 0.000 1.011 157 V HN 0.149 nan 8.190 nan 0.000 0.426 158 H N 0.274 119.061 119.070 -0.471 0.000 2.507 158 H HA 0.408 4.962 4.556 -0.003 0.000 0.294 158 H C 0.157 175.209 175.328 -0.461 0.000 1.064 158 H CA -0.226 55.517 56.048 -0.508 0.000 1.138 158 H CB -0.177 29.328 29.762 -0.429 0.000 1.515 158 H HN 0.556 nan 8.280 nan 0.000 0.547 159 H N -0.420 118.637 119.070 -0.022 0.000 2.499 159 H HA 0.207 4.761 4.556 -0.003 0.000 0.340 159 H C 0.632 175.972 175.328 0.019 0.000 1.148 159 H CA -0.458 55.591 56.048 0.000 0.000 1.215 159 H CB 1.170 30.923 29.762 -0.014 0.000 1.529 159 H HN 0.263 nan 8.280 nan 0.000 0.510 160 T N -1.254 113.405 114.554 0.174 0.000 2.795 160 T HA -0.063 4.285 4.350 -0.003 0.000 0.314 160 T C 1.379 176.186 174.700 0.178 0.000 1.069 160 T CA -0.426 61.768 62.100 0.157 0.000 1.071 160 T CB 0.478 69.427 68.868 0.135 0.000 0.988 160 T HN 0.473 nan 8.240 nan 0.000 0.543 161 F N 0.935 120.919 119.950 0.055 0.000 2.161 161 F HA -0.034 4.492 4.527 -0.003 0.000 0.300 161 F C 1.977 177.798 175.800 0.035 0.000 1.089 161 F CA 1.383 59.408 58.000 0.042 0.000 1.282 161 F CB -0.406 38.610 39.000 0.027 0.000 1.010 161 F HN 0.560 nan 8.300 nan 0.000 0.485 162 I N -0.170 120.528 120.570 0.214 0.000 2.233 162 I HA -0.235 3.933 4.170 -0.003 0.000 0.243 162 I C 2.232 178.370 176.117 0.035 0.000 1.093 162 I CA 1.362 62.736 61.300 0.123 0.000 1.380 162 I CB -0.678 37.396 38.000 0.123 0.000 1.067 162 I HN 0.072 nan 8.210 nan 0.000 0.413 163 E N 1.174 121.403 120.200 0.047 0.000 2.058 163 E HA -0.270 4.078 4.350 -0.003 0.000 0.194 163 E C 2.395 178.933 176.600 -0.103 0.000 0.997 163 E CA 1.476 57.880 56.400 0.008 0.000 0.801 163 E CB -0.291 29.459 29.700 0.083 0.000 0.746 163 E HN 0.531 nan 8.360 nan 0.000 0.450 164 A N 0.877 123.628 122.820 -0.116 0.000 1.873 164 A HA -0.207 4.111 4.320 -0.003 0.000 0.218 164 A C 2.533 180.001 177.584 -0.194 0.000 1.193 164 A CA 1.663 53.583 52.037 -0.195 0.000 0.629 164 A CB -0.902 17.990 19.000 -0.180 0.000 0.826 164 A HN 0.146 nan 8.150 nan 0.000 0.447 165 V N -1.091 118.695 119.914 -0.213 0.000 2.295 165 V HA -0.321 3.797 4.120 -0.003 0.000 0.246 165 V C 2.672 178.712 176.094 -0.089 0.000 1.049 165 V CA 2.096 64.302 62.300 -0.157 0.000 1.024 165 V CB -1.001 30.752 31.823 -0.117 0.000 0.648 165 V HN 0.724 nan 8.190 nan 0.000 0.447 166 C N -0.356 118.903 119.300 -0.069 0.000 2.425 166 C HA -0.082 4.376 4.460 -0.003 0.000 0.277 166 C C 2.572 177.511 174.990 -0.085 0.000 1.280 166 C CA 0.794 59.775 59.018 -0.062 0.000 1.744 166 C CB -1.109 26.611 27.740 -0.033 0.000 1.989 166 C HN 0.538 nan 8.230 nan 0.000 0.491 167 L N 0.452 121.635 121.223 -0.066 0.000 2.217 167 L HA 0.020 4.358 4.340 -0.003 0.000 0.211 167 L C 2.727 179.596 176.870 -0.003 0.000 1.107 167 L CA 1.438 56.279 54.840 0.001 0.000 0.783 167 L CB -0.952 41.092 42.059 -0.026 0.000 0.919 167 L HN 0.478 nan 8.230 nan 0.000 0.442 168 G N 0.498 109.269 108.800 -0.048 0.000 2.404 168 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.215 168 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.215 168 G C 1.514 176.377 174.900 -0.062 0.000 1.174 168 G CA 0.541 45.615 45.100 -0.043 0.000 0.780 168 G HN 0.176 nan 8.290 nan 0.000 0.537 169 I N 0.705 121.227 120.570 -0.080 0.000 2.163 169 I HA -0.126 4.042 4.170 -0.003 0.000 0.243 169 I C 2.746 178.769 176.117 -0.156 0.000 1.085 169 I CA 0.840 62.085 61.300 -0.091 0.000 1.347 169 I CB -0.297 37.655 38.000 -0.080 0.000 1.044 169 I HN 0.102 nan 8.210 nan 0.000 0.408 170 L N -0.127 120.940 121.223 -0.261 0.000 1.989 170 L HA -0.252 4.087 4.340 -0.003 0.000 0.211 170 L C 2.739 179.388 176.870 -0.369 0.000 1.071 170 L CA 1.596 56.127 54.840 -0.514 0.000 0.749 170 L CB -0.935 40.449 42.059 -1.124 0.000 0.890 170 L HN 0.271 nan 8.230 nan 0.000 0.431 171 A N 0.357 123.089 122.820 -0.145 0.000 1.859 171 A HA -0.310 4.008 4.320 -0.003 0.000 0.217 171 A C 2.104 179.490 177.584 -0.331 0.000 1.198 171 A CA 2.532 54.490 52.037 -0.132 0.000 0.629 171 A CB -0.908 18.090 19.000 -0.002 0.000 0.830 171 A HN 0.485 nan 8.150 nan 0.000 0.446 172 N N -0.574 118.033 118.700 -0.155 0.000 2.381 172 N HA -0.020 4.718 4.740 -0.003 0.000 0.182 172 N C 1.511 176.964 175.510 -0.096 0.000 1.025 172 N CA 0.866 53.862 53.050 -0.090 0.000 0.888 172 N CB -0.380 38.091 38.487 -0.025 0.000 0.965 172 N HN 0.499 nan 8.380 nan 0.000 0.438 173 L N -0.411 120.749 121.223 -0.104 0.000 2.046 173 L HA -0.149 4.189 4.340 -0.003 0.000 0.208 173 L C 1.825 178.665 176.870 -0.050 0.000 1.077 173 L CA 0.981 55.776 54.840 -0.075 0.000 0.747 173 L CB -0.155 41.848 42.059 -0.093 0.000 0.896 173 L HN 0.238 nan 8.230 nan 0.000 0.432 174 M N -1.284 118.279 119.600 -0.062 0.000 2.156 174 M HA -0.129 4.349 4.480 -0.003 0.000 0.264 174 M C 2.260 178.552 176.300 -0.014 0.000 1.067 174 M CA 1.301 56.605 55.300 0.007 0.000 1.131 174 M CB -1.180 31.486 32.600 0.110 0.000 1.368 174 M HN 0.090 nan 8.290 nan 0.000 0.416 175 V N -0.155 119.679 119.914 -0.133 0.000 2.255 175 V HA -0.322 3.796 4.120 -0.003 0.000 0.247 175 V C 2.609 178.703 176.094 -0.001 0.000 1.051 175 V CA 1.892 64.134 62.300 -0.096 0.000 1.018 175 V CB -1.263 30.454 31.823 -0.177 0.000 0.641 175 V HN 0.468 nan 8.190 nan 0.000 0.445 176 C N -0.420 118.878 119.300 -0.004 0.000 2.429 176 C HA -0.085 4.373 4.460 -0.003 0.000 0.277 176 C C 2.695 177.747 174.990 0.103 0.000 1.262 176 C CA 0.682 59.718 59.018 0.031 0.000 1.733 176 C CB -1.175 26.558 27.740 -0.012 0.000 2.010 176 C HN 0.527 nan 8.230 nan 0.000 0.483 177 L N 0.988 122.264 121.223 0.089 0.000 2.131 177 L HA -0.174 4.165 4.340 -0.003 0.000 0.210 177 L C 2.798 179.790 176.870 0.203 0.000 1.092 177 L CA 1.488 56.427 54.840 0.164 0.000 0.759 177 L CB -0.502 41.626 42.059 0.114 0.000 0.903 177 L HN 0.374 nan 8.230 nan 0.000 0.435 178 A N -0.716 122.187 122.820 0.138 0.000 1.873 178 A HA -0.139 4.179 4.320 -0.003 0.000 0.215 178 A C 2.257 179.923 177.584 0.137 0.000 1.186 178 A CA 1.743 53.855 52.037 0.125 0.000 0.616 178 A CB -0.757 18.302 19.000 0.099 0.000 0.823 178 A HN 0.189 nan 8.150 nan 0.000 0.442 179 V N -1.004 119.000 119.914 0.150 0.000 2.295 179 V HA -0.269 3.849 4.120 -0.003 0.000 0.246 179 V C 2.294 178.537 176.094 0.247 0.000 1.049 179 V CA 1.719 64.132 62.300 0.188 0.000 1.024 179 V CB -1.150 30.773 31.823 0.166 0.000 0.648 179 V HN 0.855 nan 8.190 nan 0.000 0.447 180 W N 0.344 121.679 121.300 0.060 0.000 2.325 180 W HA -0.251 4.408 4.660 -0.002 0.000 0.299 180 W C 2.262 178.836 176.519 0.091 0.000 1.215 180 W CA 2.078 59.456 57.345 0.055 0.000 1.244 180 W CB -0.189 29.284 29.460 0.021 0.000 1.140 180 W HN 0.257 nan 8.180 nan 0.000 0.523 181 M N -0.042 119.607 119.600 0.081 0.000 2.200 181 M HA -0.186 4.292 4.480 -0.003 0.000 0.265 181 M C 2.552 178.828 176.300 -0.040 0.000 1.066 181 M CA 1.852 57.133 55.300 -0.031 0.000 1.127 181 M CB -0.700 31.942 32.600 0.070 0.000 1.379 181 M HN -0.096 nan 8.290 nan 0.000 0.420 182 S N -0.129 115.594 115.700 0.038 0.000 2.368 182 S HA -0.162 4.306 4.470 -0.003 0.000 0.225 182 S C 1.452 176.044 174.600 -0.013 0.000 1.030 182 S CA 1.069 59.285 58.200 0.028 0.000 0.999 182 S CB -0.369 62.871 63.200 0.067 0.000 0.844 182 S HN 0.502 nan 8.310 nan 0.000 0.459 183 Y N 1.761 121.994 120.300 -0.112 0.000 2.506 183 Y HA 0.174 4.722 4.550 -0.002 0.000 0.335 183 Y C 1.308 177.068 175.900 -0.234 0.000 1.218 183 Y CA 0.439 58.452 58.100 -0.144 0.000 1.260 183 Y CB 0.020 38.407 38.460 -0.121 0.000 1.085 183 Y HN 0.284 nan 8.280 nan 0.000 0.495 184 S N -1.925 113.693 115.700 -0.136 0.000 2.847 184 S HA 0.270 4.738 4.470 -0.003 0.000 0.254 184 S C 0.725 175.254 174.600 -0.119 0.000 1.039 184 S CA -0.055 58.040 58.200 -0.175 0.000 1.113 184 S CB 0.682 63.727 63.200 -0.258 0.000 1.092 184 S HN 0.371 nan 8.310 nan 0.000 0.620 185 G N 0.719 109.456 108.800 -0.104 0.000 2.434 185 G HA2 0.566 4.524 3.960 -0.003 0.000 0.330 185 G HA3 0.566 4.524 3.960 -0.003 0.000 0.330 185 G C 0.291 175.140 174.900 -0.085 0.000 1.155 185 G CA -0.395 44.657 45.100 -0.080 0.000 0.917 185 G HN -0.035 nan 8.290 nan 0.000 0.493 186 R N -0.030 120.429 120.500 -0.068 0.000 1.986 186 R HA 0.185 4.523 4.340 -0.003 0.000 0.208 186 R C 2.079 178.342 176.300 -0.062 0.000 1.376 186 R CA 0.664 56.725 56.100 -0.065 0.000 1.075 186 R CB -1.198 29.069 30.300 -0.055 0.000 0.925 186 R HN 0.661 nan 8.270 nan 0.000 0.475 187 S N 1.321 116.988 115.700 -0.056 0.000 2.598 187 S HA -0.024 4.444 4.470 -0.003 0.000 0.256 187 S C 1.477 176.048 174.600 -0.048 0.000 1.350 187 S CA -0.479 57.689 58.200 -0.053 0.000 0.984 187 S CB 0.342 63.506 63.200 -0.059 0.000 0.930 187 S HN 0.162 nan 8.310 nan 0.000 0.577 188 L N 0.423 121.622 121.223 -0.041 0.000 2.017 188 L HA 0.013 4.351 4.340 -0.003 0.000 0.208 188 L C 2.509 179.382 176.870 0.005 0.000 1.073 188 L CA 1.972 56.799 54.840 -0.021 0.000 0.745 188 L CB -1.579 40.471 42.059 -0.015 0.000 0.894 188 L HN 0.926 nan 8.230 nan 0.000 0.432 189 M N -0.176 119.403 119.600 -0.034 0.000 2.539 189 M HA -0.312 4.166 4.480 -0.003 0.000 0.265 189 M C 1.803 178.100 176.300 -0.005 0.000 1.064 189 M CA 2.511 57.757 55.300 -0.091 0.000 1.077 189 M CB -0.711 31.741 32.600 -0.246 0.000 1.246 189 M HN 0.320 nan 8.290 nan 0.000 0.470 190 D N -0.026 120.348 120.400 -0.043 0.000 2.230 190 D HA -0.248 4.390 4.640 -0.003 0.000 0.189 190 D C 1.898 178.209 176.300 0.020 0.000 1.006 190 D CA 2.077 56.068 54.000 -0.014 0.000 0.853 190 D CB -0.497 40.280 40.800 -0.039 0.000 0.959 190 D HN 0.427 nan 8.370 nan 0.000 0.449 191 K N -0.040 120.357 120.400 -0.005 0.000 2.089 191 K HA -0.161 4.157 4.320 -0.003 0.000 0.210 191 K C 2.057 178.674 176.600 0.028 0.000 1.048 191 K CA 1.566 57.843 56.287 -0.016 0.000 0.926 191 K CB -0.165 32.302 32.500 -0.055 0.000 0.714 191 K HN 0.172 nan 8.250 nan 0.000 0.448 192 A N 0.221 123.091 122.820 0.084 0.000 1.871 192 A HA 0.027 4.346 4.320 -0.003 0.000 0.211 192 A C 1.945 179.610 177.584 0.135 0.000 1.207 192 A CA 0.522 52.618 52.037 0.099 0.000 0.620 192 A CB -0.669 18.398 19.000 0.111 0.000 0.860 192 A HN 0.175 nan 8.150 nan 0.000 0.450 193 F N -0.368 119.572 119.950 -0.017 0.000 2.095 193 F HA -0.187 4.338 4.527 -0.003 0.000 0.298 193 F C 2.046 177.848 175.800 0.004 0.000 1.104 193 F CA 1.301 59.297 58.000 -0.005 0.000 1.232 193 F CB -0.236 38.760 39.000 -0.007 0.000 0.987 193 F HN 0.233 nan 8.300 nan 0.000 0.475 194 I N -0.025 120.656 120.570 0.186 0.000 2.597 194 I HA -0.325 3.843 4.170 -0.003 0.000 0.262 194 I C 1.914 178.079 176.117 0.081 0.000 1.194 194 I CA 1.541 62.906 61.300 0.108 0.000 1.437 194 I CB -0.376 37.667 38.000 0.072 0.000 1.096 194 I HN 0.177 nan 8.210 nan 0.000 0.451 195 M N -1.962 117.677 119.600 0.064 0.000 2.501 195 M HA -0.051 4.427 4.480 -0.003 0.000 0.261 195 M C 1.957 178.277 176.300 0.034 0.000 1.129 195 M CA 0.427 55.757 55.300 0.050 0.000 1.126 195 M CB 0.138 32.758 32.600 0.033 0.000 1.359 195 M HN 0.082 nan 8.290 nan 0.000 0.471 196 V N 0.897 120.807 119.914 -0.008 0.000 2.214 196 V HA -0.314 3.804 4.120 -0.003 0.000 0.245 196 V C 2.274 178.373 176.094 0.008 0.000 1.047 196 V CA 1.577 63.853 62.300 -0.040 0.000 0.998 196 V CB -0.808 30.937 31.823 -0.130 0.000 0.633 196 V HN 0.320 nan 8.190 nan 0.000 0.446 197 L N 0.223 121.461 121.223 0.024 0.000 2.011 197 L HA -0.189 4.149 4.340 -0.003 0.000 0.225 197 L C 0.253 177.163 176.870 0.066 0.000 1.084 197 L CA 2.684 57.549 54.840 0.041 0.000 0.791 197 L CB -2.615 39.477 42.059 0.054 0.000 0.898 197 L HN 0.332 nan 8.230 nan 0.000 0.440 198 P HA -0.083 nan 4.420 nan 0.000 0.218 198 P C 2.028 179.435 177.300 0.179 0.000 1.149 198 P CA 0.933 64.109 63.100 0.126 0.000 0.817 198 P CB 0.134 31.904 31.700 0.117 0.000 0.785 199 V N 0.171 120.181 119.914 0.159 0.000 2.300 199 V HA -0.108 4.010 4.120 -0.003 0.000 0.241 199 V C 2.512 178.644 176.094 0.063 0.000 1.034 199 V CA 1.895 64.338 62.300 0.238 0.000 1.021 199 V CB -1.771 30.180 31.823 0.213 0.000 0.662 199 V HN 0.049 nan 8.190 nan 0.000 0.458 200 A N 0.062 122.878 122.820 -0.007 0.000 1.958 200 A HA -0.316 4.002 4.320 -0.003 0.000 0.221 200 A C 2.263 179.763 177.584 -0.141 0.000 1.178 200 A CA 2.505 54.480 52.037 -0.103 0.000 0.642 200 A CB -0.639 18.322 19.000 -0.065 0.000 0.816 200 A HN 0.439 nan 8.150 nan 0.000 0.453 201 M N -0.376 119.207 119.600 -0.028 0.000 2.115 201 M HA -0.180 4.298 4.480 -0.003 0.000 0.258 201 M C 2.178 178.468 176.300 -0.017 0.000 1.071 201 M CA 2.624 57.932 55.300 0.014 0.000 1.100 201 M CB -0.929 31.743 32.600 0.119 0.000 1.292 201 M HN 0.657 nan 8.290 nan 0.000 0.415 202 F N -0.098 119.859 119.950 0.011 0.000 2.451 202 F HA -0.008 4.517 4.527 -0.003 0.000 0.299 202 F C 1.565 177.210 175.800 -0.258 0.000 1.101 202 F CA 0.748 58.790 58.000 0.071 0.000 1.436 202 F CB -0.976 38.169 39.000 0.242 0.000 1.074 202 F HN -0.036 nan 8.300 nan 0.000 0.553 203 V N 0.636 119.838 119.914 -1.188 0.000 2.599 203 V HA 0.000 4.118 4.120 -0.003 0.000 0.245 203 V C 2.803 178.465 176.094 -0.720 0.000 1.046 203 V CA 1.306 62.797 62.300 -1.348 0.000 1.065 203 V CB -0.696 30.264 31.823 -1.438 0.000 0.703 203 V HN 0.497 nan 8.190 nan 0.000 0.464 204 A N -0.240 122.301 122.820 -0.465 0.000 1.873 204 A HA -0.172 4.146 4.320 -0.003 0.000 0.215 204 A C 2.380 179.777 177.584 -0.311 0.000 1.186 204 A CA 2.120 53.980 52.037 -0.295 0.000 0.616 204 A CB -0.662 18.215 19.000 -0.204 0.000 0.823 204 A HN 0.492 nan 8.150 nan 0.000 0.442 205 S N -1.038 114.401 115.700 -0.435 0.000 2.507 205 S HA 0.233 4.701 4.470 -0.003 0.000 0.235 205 S C 1.405 175.604 174.600 -0.668 0.000 0.988 205 S CA 0.870 58.711 58.200 -0.598 0.000 0.944 205 S CB -0.485 62.063 63.200 -1.086 0.000 0.762 205 S HN 1.693 nan 8.310 nan 0.000 0.526 206 G N 1.599 110.064 108.800 -0.557 0.000 2.295 206 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.287 206 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.287 206 G C -0.097 174.714 174.900 -0.149 0.000 1.055 206 G CA -0.173 44.743 45.100 -0.308 0.000 0.922 206 G HN 0.358 nan 8.290 nan 0.000 0.503 207 F N 0.027 120.037 119.950 0.101 0.000 2.444 207 F HA 0.424 4.949 4.527 -0.003 0.000 0.331 207 F C 1.070 177.013 175.800 0.238 0.000 1.167 207 F CA -0.942 57.168 58.000 0.184 0.000 1.262 207 F CB 0.580 39.732 39.000 0.253 0.000 1.196 207 F HN 0.045 nan 8.300 nan 0.000 0.583 208 E N 1.105 121.504 120.200 0.333 0.000 2.115 208 E HA 0.074 4.422 4.350 -0.003 0.000 0.282 208 E C -0.752 175.989 176.600 0.234 0.000 0.987 208 E CA -0.201 56.344 56.400 0.241 0.000 0.797 208 E CB 0.808 30.570 29.700 0.104 0.000 1.086 208 E HN 0.512 nan 8.360 nan 0.000 0.397 209 H N 2.428 121.613 119.070 0.191 0.000 2.541 209 H HA 0.093 4.648 4.556 -0.003 0.000 0.316 209 H C 0.901 176.313 175.328 0.140 0.000 1.043 209 H CA -0.169 55.946 56.048 0.110 0.000 1.232 209 H CB 1.010 30.831 29.762 0.099 0.000 1.406 209 H HN 0.432 nan 8.280 nan 0.000 0.469 210 S N 4.878 120.479 115.700 -0.165 0.000 2.380 210 S HA -0.179 4.289 4.470 -0.003 0.000 0.229 210 S C 2.011 176.609 174.600 -0.004 0.000 1.043 210 S CA 0.966 59.126 58.200 -0.067 0.000 1.038 210 S CB -0.008 63.092 63.200 -0.168 0.000 0.872 210 S HN 0.597 nan 8.310 nan 0.000 0.456 211 I N 2.635 123.170 120.570 -0.059 0.000 2.353 211 I HA -0.023 4.145 4.170 -0.003 0.000 0.248 211 I C 2.934 179.234 176.117 0.306 0.000 1.119 211 I CA 1.085 62.439 61.300 0.090 0.000 1.417 211 I CB -2.013 36.079 38.000 0.153 0.000 1.078 211 I HN 0.385 nan 8.210 nan 0.000 0.421 212 A N 1.598 124.711 122.820 0.488 0.000 1.898 212 A HA -0.182 4.136 4.320 -0.003 0.000 0.216 212 A C 2.022 179.997 177.584 0.652 0.000 1.181 212 A CA 1.557 53.941 52.037 0.578 0.000 0.620 212 A CB -0.696 18.562 19.000 0.430 0.000 0.819 212 A HN 0.395 nan 8.150 nan 0.000 0.442 213 N N 0.076 119.063 118.700 0.477 0.000 2.272 213 N HA -0.144 4.594 4.740 -0.003 0.000 0.185 213 N C 1.574 177.180 175.510 0.159 0.000 1.014 213 N CA 1.587 54.834 53.050 0.328 0.000 0.870 213 N CB -0.545 38.180 38.487 0.396 0.000 0.975 213 N HN 0.584 nan 8.380 nan 0.000 0.433 214 M N -1.002 118.755 119.600 0.261 0.000 2.279 214 M HA -0.097 4.381 4.480 -0.003 0.000 0.264 214 M C 1.692 178.069 176.300 0.127 0.000 1.062 214 M CA 1.146 56.568 55.300 0.203 0.000 1.099 214 M CB -0.209 32.498 32.600 0.179 0.000 1.394 214 M HN 0.082 nan 8.290 nan 0.000 0.426 215 F N 0.755 120.751 119.950 0.077 0.000 2.188 215 F HA -0.069 4.457 4.527 -0.003 0.000 0.289 215 F C 2.266 178.023 175.800 -0.071 0.000 1.082 215 F CA 1.011 59.049 58.000 0.063 0.000 1.282 215 F CB -0.288 38.823 39.000 0.185 0.000 1.060 215 F HN -0.012 nan 8.300 nan 0.000 0.493 216 M N 1.257 120.716 119.600 -0.234 0.000 2.065 216 M HA -0.171 4.307 4.480 -0.003 0.000 0.259 216 M C 1.929 177.898 176.300 -0.552 0.000 1.069 216 M CA 1.945 56.884 55.300 -0.601 0.000 1.110 216 M CB -1.014 31.103 32.600 -0.805 0.000 1.328 216 M HN 0.309 nan 8.290 nan 0.000 0.405 217 I N -0.134 120.130 120.570 -0.510 0.000 2.163 217 I HA -0.194 3.974 4.170 -0.003 0.000 0.240 217 I C -0.507 175.295 176.117 -0.524 0.000 1.081 217 I CA 1.377 62.336 61.300 -0.568 0.000 1.353 217 I CB -2.258 35.172 38.000 -0.950 0.000 1.054 217 I HN 0.217 nan 8.210 nan 0.000 0.407 218 P HA -0.172 nan 4.420 nan 0.000 0.217 218 P C 1.767 178.844 177.300 -0.371 0.000 1.150 218 P CA 1.321 64.202 63.100 -0.366 0.000 0.832 218 P CB -0.059 31.484 31.700 -0.261 0.000 0.787 219 M N -0.088 119.210 119.600 -0.503 0.000 2.159 219 M HA 0.003 4.481 4.480 -0.003 0.000 0.263 219 M C 1.919 178.003 176.300 -0.360 0.000 1.063 219 M CA 1.955 56.953 55.300 -0.503 0.000 1.110 219 M CB -1.672 30.380 32.600 -0.913 0.000 1.374 219 M HN -0.115 nan 8.290 nan 0.000 0.411 220 G N 0.078 108.664 108.800 -0.356 0.000 2.422 220 G HA2 -0.151 3.808 3.960 -0.003 0.000 0.218 220 G HA3 -0.151 3.808 3.960 -0.003 0.000 0.218 220 G C 1.552 176.339 174.900 -0.189 0.000 1.146 220 G CA 1.174 46.122 45.100 -0.253 0.000 0.769 220 G HN 0.553 nan 8.290 nan 0.000 0.547 221 I N 0.507 120.956 120.570 -0.203 0.000 2.202 221 I HA -0.154 4.014 4.170 -0.003 0.000 0.242 221 I C 2.782 178.781 176.117 -0.197 0.000 1.091 221 I CA 0.546 61.764 61.300 -0.136 0.000 1.368 221 I CB -0.499 37.429 38.000 -0.121 0.000 1.058 221 I HN 0.019 nan 8.210 nan 0.000 0.410 222 V N 1.494 121.187 119.914 -0.367 0.000 2.252 222 V HA -0.314 3.804 4.120 -0.003 0.000 0.249 222 V C 2.382 177.983 176.094 -0.823 0.000 1.056 222 V CA 2.048 63.937 62.300 -0.685 0.000 1.022 222 V CB -0.610 30.676 31.823 -0.896 0.000 0.641 222 V HN 0.337 nan 8.190 nan 0.000 0.445 223 I N -0.388 119.832 120.570 -0.584 0.000 2.127 223 I HA -0.306 3.862 4.170 -0.003 0.000 0.241 223 I C 2.820 178.842 176.117 -0.159 0.000 1.075 223 I CA 2.191 63.251 61.300 -0.400 0.000 1.334 223 I CB -0.453 37.456 38.000 -0.152 0.000 1.040 223 I HN 0.252 nan 8.210 nan 0.000 0.405 224 R N 0.881 121.405 120.500 0.039 0.000 2.070 224 R HA -0.194 4.144 4.340 -0.003 0.000 0.233 224 R C 1.925 178.496 176.300 0.452 0.000 1.137 224 R CA 2.202 58.555 56.100 0.422 0.000 0.945 224 R CB -0.136 30.382 30.300 0.364 0.000 0.845 224 R HN 0.325 nan 8.270 nan 0.000 0.430 225 D N -0.145 120.379 120.400 0.206 0.000 2.075 225 D HA -0.147 4.491 4.640 -0.003 0.000 0.196 225 D C 1.620 178.042 176.300 0.205 0.000 0.985 225 D CA 1.367 55.493 54.000 0.210 0.000 0.834 225 D CB -0.438 40.475 40.800 0.189 0.000 0.987 225 D HN 0.249 nan 8.370 nan 0.000 0.452 226 F N 1.208 121.095 119.950 -0.104 0.000 2.802 226 F HA 0.205 4.730 4.527 -0.003 0.000 0.300 226 F C 1.046 176.975 175.800 0.215 0.000 1.168 226 F CA -0.392 57.621 58.000 0.022 0.000 1.433 226 F CB 0.054 38.990 39.000 -0.107 0.000 1.115 226 F HN -0.193 nan 8.300 nan 0.000 0.582 227 A N 1.074 124.057 122.820 0.271 0.000 2.515 227 A HA 0.229 4.547 4.320 -0.003 0.000 0.263 227 A C 0.743 178.527 177.584 0.333 0.000 1.096 227 A CA -0.091 52.051 52.037 0.176 0.000 0.769 227 A CB -0.411 18.578 19.000 -0.018 0.000 1.040 227 A HN 0.322 nan 8.150 nan 0.000 0.505 228 S N 3.345 119.257 115.700 0.353 0.000 2.563 228 S HA 0.153 4.621 4.470 -0.003 0.000 0.284 228 S C -1.647 173.170 174.600 0.361 0.000 1.331 228 S CA -0.368 58.022 58.200 0.317 0.000 1.047 228 S CB 0.302 63.658 63.200 0.260 0.000 0.859 228 S HN 0.493 nan 8.310 nan 0.000 0.514 229 P HA -0.106 nan 4.420 nan 0.000 0.217 229 P C 1.003 178.474 177.300 0.284 0.000 1.148 229 P CA 1.356 64.678 63.100 0.370 0.000 0.828 229 P CB -0.054 31.785 31.700 0.232 0.000 0.783 230 E N -1.534 118.792 120.200 0.211 0.000 2.160 230 E HA -0.189 4.159 4.350 -0.003 0.000 0.195 230 E C 1.678 178.377 176.600 0.165 0.000 0.991 230 E CA 0.905 57.397 56.400 0.154 0.000 0.810 230 E CB -1.063 28.704 29.700 0.111 0.000 0.742 230 E HN 0.309 nan 8.360 nan 0.000 0.466 231 F N -0.503 119.467 119.950 0.035 0.000 2.098 231 F HA -0.083 4.443 4.527 -0.003 0.000 0.294 231 F C 1.584 177.372 175.800 -0.020 0.000 1.107 231 F CA 1.210 59.174 58.000 -0.059 0.000 1.234 231 F CB -0.671 38.271 39.000 -0.096 0.000 1.002 231 F HN 0.008 nan 8.300 nan 0.000 0.472 232 W N 0.694 121.881 121.300 -0.189 0.000 2.321 232 W HA -0.227 4.431 4.660 -0.003 0.000 0.306 232 W C 2.637 179.053 176.519 -0.170 0.000 1.217 232 W CA 1.648 58.832 57.345 -0.269 0.000 1.257 232 W CB -1.068 28.377 29.460 -0.024 0.000 1.145 232 W HN -0.068 nan 8.180 nan 0.000 0.509 233 T N -0.023 114.631 114.554 0.166 0.000 2.708 233 T HA -0.187 4.161 4.350 -0.003 0.000 0.266 233 T C 1.952 176.673 174.700 0.035 0.000 1.037 233 T CA 1.828 63.985 62.100 0.095 0.000 1.146 233 T CB -0.630 68.296 68.868 0.097 0.000 0.865 233 T HN 0.208 nan 8.240 nan 0.000 0.435 234 A N 1.107 123.931 122.820 0.007 0.000 1.902 234 A HA -0.044 4.274 4.320 -0.003 0.000 0.217 234 A C 2.586 180.155 177.584 -0.025 0.000 1.181 234 A CA 1.816 53.852 52.037 -0.001 0.000 0.623 234 A CB -0.899 18.114 19.000 0.022 0.000 0.818 234 A HN 0.502 nan 8.150 nan 0.000 0.443 235 V N -3.019 116.832 119.914 -0.105 0.000 2.951 235 V HA 0.420 4.538 4.120 -0.003 0.000 0.255 235 V C 1.330 177.423 176.094 -0.002 0.000 1.088 235 V CA 1.279 63.540 62.300 -0.065 0.000 1.109 235 V CB -0.861 30.872 31.823 -0.150 0.000 0.724 235 V HN 1.771 nan 8.190 nan 0.000 0.471 236 G N -0.169 108.638 108.800 0.011 0.000 2.325 236 G HA2 -0.152 3.806 3.960 -0.003 0.000 0.248 236 G HA3 -0.152 3.806 3.960 -0.003 0.000 0.248 236 G C -0.025 174.910 174.900 0.059 0.000 1.108 236 G CA 0.545 45.667 45.100 0.036 0.000 0.881 236 G HN 1.163 nan 8.290 nan 0.000 0.494 237 S N -1.447 114.328 115.700 0.124 0.000 2.903 237 S HA 1.059 5.527 4.470 -0.003 0.000 0.314 237 S C -0.302 174.370 174.600 0.120 0.000 1.177 237 S CA 0.587 58.876 58.200 0.148 0.000 0.859 237 S CB 1.746 65.137 63.200 0.319 0.000 1.265 237 S HN 2.132 nan 8.310 nan 0.000 0.584 238 A N 0.586 123.307 122.820 -0.165 0.000 2.608 238 A HA 0.707 5.025 4.320 -0.003 0.000 0.292 238 A C -2.755 174.169 177.584 -1.100 0.000 1.066 238 A CA -1.033 50.514 52.037 -0.817 0.000 0.676 238 A CB 0.417 19.136 19.000 -0.468 0.000 1.277 238 A HN 0.434 nan 8.150 nan 0.000 0.413 239 P HA -0.162 nan 4.420 nan 0.000 0.217 239 P C 0.897 178.048 177.300 -0.249 0.000 1.148 239 P CA 1.813 64.550 63.100 -0.604 0.000 0.828 239 P CB 0.248 31.721 31.700 -0.378 0.000 0.783 240 E N -0.575 119.436 120.200 -0.314 0.000 2.097 240 E HA -0.222 4.126 4.350 -0.003 0.000 0.196 240 E C 1.788 178.258 176.600 -0.216 0.000 1.000 240 E CA 1.348 57.625 56.400 -0.204 0.000 0.804 240 E CB -1.120 28.462 29.700 -0.197 0.000 0.740 240 E HN 0.267 nan 8.360 nan 0.000 0.454 241 N N -0.705 117.770 118.700 -0.375 0.000 2.258 241 N HA -0.141 4.597 4.740 -0.003 0.000 0.187 241 N C -0.180 174.941 175.510 -0.649 0.000 1.012 241 N CA 0.901 53.586 53.050 -0.609 0.000 0.870 241 N CB 0.027 37.921 38.487 -0.988 0.000 0.977 241 N HN 0.112 nan 8.380 nan 0.000 0.434 242 F N -0.845 119.144 119.950 0.065 0.000 2.831 242 F HA 0.315 4.840 4.527 -0.003 0.000 0.355 242 F C 1.386 177.259 175.800 0.123 0.000 1.341 242 F CA -0.760 57.316 58.000 0.128 0.000 1.201 242 F CB -0.300 38.806 39.000 0.177 0.000 1.058 242 F HN -0.094 nan 8.300 nan 0.000 0.514 243 S N -1.236 114.571 115.700 0.179 0.000 2.374 243 S HA -0.288 4.180 4.470 -0.003 0.000 0.227 243 S C 1.782 176.452 174.600 0.116 0.000 1.037 243 S CA 1.612 59.870 58.200 0.097 0.000 1.024 243 S CB -0.641 62.565 63.200 0.011 0.000 0.861 243 S HN 0.507 nan 8.310 nan 0.000 0.456 244 H N 0.947 120.123 119.070 0.177 0.000 2.560 244 H HA 0.213 4.767 4.556 -0.003 0.000 0.283 244 H C 0.253 175.671 175.328 0.150 0.000 1.028 244 H CA 0.561 56.701 56.048 0.153 0.000 1.221 244 H CB -0.195 29.696 29.762 0.216 0.000 1.363 244 H HN 0.380 nan 8.280 nan 0.000 0.594 245 L N 2.714 124.091 121.223 0.256 0.000 2.375 245 L HA 0.088 4.426 4.340 -0.003 0.000 0.276 245 L C 0.292 177.236 176.870 0.124 0.000 1.162 245 L CA -0.153 54.792 54.840 0.176 0.000 0.991 245 L CB 0.169 42.313 42.059 0.142 0.000 1.315 245 L HN 0.152 nan 8.230 nan 0.000 0.431 246 T N -2.496 112.138 114.554 0.133 0.000 2.841 246 T HA 0.322 4.670 4.350 -0.003 0.000 0.296 246 T C 1.162 175.960 174.700 0.163 0.000 1.166 246 T CA -0.570 61.598 62.100 0.113 0.000 1.007 246 T CB 1.579 70.500 68.868 0.088 0.000 1.253 246 T HN 0.009 nan 8.240 nan 0.000 0.511 247 V N -0.849 119.152 119.914 0.145 0.000 2.343 247 V HA -0.100 4.018 4.120 -0.003 0.000 0.247 247 V C 2.506 178.705 176.094 0.175 0.000 1.051 247 V CA 1.713 64.131 62.300 0.196 0.000 1.036 247 V CB -1.350 30.555 31.823 0.136 0.000 0.654 247 V HN 0.742 nan 8.190 nan 0.000 0.451 248 M N 1.123 120.792 119.600 0.115 0.000 2.099 248 M HA -0.047 4.431 4.480 -0.003 0.000 0.262 248 M C 2.073 178.425 176.300 0.088 0.000 1.067 248 M CA 1.555 56.902 55.300 0.079 0.000 1.124 248 M CB -1.310 31.324 32.600 0.057 0.000 1.353 248 M HN 0.414 nan 8.290 nan 0.000 0.410 249 N N -0.919 117.856 118.700 0.124 0.000 2.120 249 N HA -0.170 4.568 4.740 -0.003 0.000 0.188 249 N C 1.720 177.346 175.510 0.193 0.000 1.024 249 N CA 1.433 54.575 53.050 0.154 0.000 0.852 249 N CB -0.246 38.357 38.487 0.193 0.000 1.003 249 N HN 0.287 nan 8.380 nan 0.000 0.424 250 F N 2.611 122.608 119.950 0.078 0.000 2.043 250 F HA -0.146 4.379 4.527 -0.003 0.000 0.297 250 F C 2.154 177.995 175.800 0.067 0.000 1.121 250 F CA 1.231 59.272 58.000 0.069 0.000 1.199 250 F CB -0.883 38.149 39.000 0.053 0.000 0.968 250 F HN -0.080 nan 8.300 nan 0.000 0.478 251 I N 0.314 120.646 120.570 -0.397 0.000 2.194 251 I HA -0.364 3.804 4.170 -0.003 0.000 0.246 251 I C 2.409 178.396 176.117 -0.217 0.000 1.093 251 I CA 2.211 63.236 61.300 -0.459 0.000 1.355 251 I CB -0.742 37.147 38.000 -0.185 0.000 1.046 251 I HN 0.463 nan 8.210 nan 0.000 0.413 252 T N -4.203 110.313 114.554 -0.064 0.000 3.039 252 T HA 0.032 4.380 4.350 -0.003 0.000 0.250 252 T C 1.288 176.033 174.700 0.075 0.000 1.052 252 T CA 0.502 62.617 62.100 0.025 0.000 1.125 252 T CB 0.015 68.917 68.868 0.056 0.000 0.908 252 T HN 0.074 nan 8.240 nan 0.000 0.473 253 D N 0.381 120.822 120.400 0.068 0.000 2.398 253 D HA 0.302 4.940 4.640 -0.003 0.000 0.210 253 D C 1.241 177.583 176.300 0.070 0.000 1.094 253 D CA 0.076 54.131 54.000 0.093 0.000 0.839 253 D CB 0.421 41.287 40.800 0.109 0.000 0.963 253 D HN 0.401 nan 8.370 nan 0.000 0.506 254 N N -0.729 117.995 118.700 0.040 0.000 3.411 254 N HA -0.022 4.716 4.740 -0.003 0.000 0.236 254 N C 1.213 176.700 175.510 -0.037 0.000 1.053 254 N CA -0.168 52.928 53.050 0.078 0.000 1.133 254 N CB -0.440 38.206 38.487 0.266 0.000 1.460 254 N HN -0.116 nan 8.380 nan 0.000 0.724 255 L N 1.993 123.112 121.223 -0.174 0.000 1.978 255 L HA -0.033 4.305 4.340 -0.003 0.000 0.218 255 L C 2.016 178.794 176.870 -0.154 0.000 1.075 255 L CA 1.696 56.386 54.840 -0.249 0.000 0.767 255 L CB -1.057 40.606 42.059 -0.660 0.000 0.890 255 L HN 0.428 nan 8.230 nan 0.000 0.434 256 I N -0.512 119.966 120.570 -0.154 0.000 2.113 256 I HA -0.236 3.932 4.170 -0.003 0.000 0.238 256 I C -0.204 175.813 176.117 -0.166 0.000 1.070 256 I CA 1.625 62.868 61.300 -0.096 0.000 1.332 256 I CB -1.535 36.469 38.000 0.007 0.000 1.044 256 I HN 0.265 nan 8.210 nan 0.000 0.402 257 P HA -0.088 nan 4.420 nan 0.000 0.217 257 P C 1.924 179.036 177.300 -0.312 0.000 1.150 257 P CA 1.067 63.777 63.100 -0.649 0.000 0.832 257 P CB 0.047 31.134 31.700 -1.021 0.000 0.787 258 V N -0.534 119.264 119.914 -0.193 0.000 2.427 258 V HA -0.199 3.919 4.120 -0.003 0.000 0.248 258 V C 2.252 178.302 176.094 -0.073 0.000 1.051 258 V CA 2.397 64.635 62.300 -0.102 0.000 1.048 258 V CB -1.772 30.032 31.823 -0.031 0.000 0.666 258 V HN 0.185 nan 8.190 nan 0.000 0.456 259 T N 0.286 114.800 114.554 -0.067 0.000 2.777 259 T HA -0.076 4.272 4.350 -0.003 0.000 0.266 259 T C 1.869 176.581 174.700 0.021 0.000 1.040 259 T CA 1.484 63.565 62.100 -0.032 0.000 1.141 259 T CB -0.206 68.634 68.868 -0.048 0.000 0.868 259 T HN 0.297 nan 8.240 nan 0.000 0.444 260 I N 1.255 121.818 120.570 -0.011 0.000 2.163 260 I HA -0.156 4.013 4.170 -0.003 0.000 0.243 260 I C 2.916 179.053 176.117 0.033 0.000 1.085 260 I CA 1.586 62.904 61.300 0.030 0.000 1.347 260 I CB -0.889 37.118 38.000 0.012 0.000 1.044 260 I HN 0.338 nan 8.210 nan 0.000 0.408 261 G N 0.412 109.199 108.800 -0.022 0.000 2.402 261 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.216 261 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.216 261 G C 1.386 176.285 174.900 -0.003 0.000 1.162 261 G CA 0.795 45.881 45.100 -0.022 0.000 0.777 261 G HN 0.435 nan 8.290 nan 0.000 0.539 262 N N 0.182 118.884 118.700 0.003 0.000 2.036 262 N HA -0.123 4.615 4.740 -0.003 0.000 0.195 262 N C 2.203 177.750 175.510 0.062 0.000 1.037 262 N CA 1.154 54.216 53.050 0.019 0.000 0.855 262 N CB -0.196 38.304 38.487 0.022 0.000 1.033 262 N HN 0.269 nan 8.380 nan 0.000 0.423 263 I N 1.120 121.773 120.570 0.139 0.000 2.208 263 I HA -0.266 3.902 4.170 -0.003 0.000 0.245 263 I C 1.995 178.197 176.117 0.142 0.000 1.097 263 I CA 1.137 62.551 61.300 0.190 0.000 1.363 263 I CB -0.267 37.920 38.000 0.313 0.000 1.051 263 I HN 0.159 nan 8.210 nan 0.000 0.413 264 I N 0.636 121.262 120.570 0.094 0.000 2.286 264 I HA -0.210 3.958 4.170 -0.003 0.000 0.248 264 I C 2.612 178.748 176.117 0.032 0.000 1.115 264 I CA 1.601 62.937 61.300 0.060 0.000 1.392 264 I CB -0.755 37.268 38.000 0.037 0.000 1.065 264 I HN 0.230 nan 8.210 nan 0.000 0.418 265 G N 0.228 109.034 108.800 0.010 0.000 2.422 265 G HA2 -0.128 3.830 3.960 -0.003 0.000 0.218 265 G HA3 -0.128 3.830 3.960 -0.003 0.000 0.218 265 G C 1.718 176.612 174.900 -0.011 0.000 1.140 265 G CA 0.748 45.838 45.100 -0.017 0.000 0.775 265 G HN 0.495 nan 8.290 nan 0.000 0.545 266 G N 0.834 109.638 108.800 0.007 0.000 2.394 266 G HA2 0.106 4.064 3.960 -0.003 0.000 0.214 266 G HA3 0.106 4.064 3.960 -0.003 0.000 0.214 266 G C 1.790 176.718 174.900 0.046 0.000 1.176 266 G CA 1.264 46.370 45.100 0.010 0.000 0.786 266 G HN 0.513 nan 8.290 nan 0.000 0.533 267 G N 0.994 109.847 108.800 0.088 0.000 2.446 267 G HA2 -0.186 3.773 3.960 -0.003 0.000 0.217 267 G HA3 -0.186 3.773 3.960 -0.003 0.000 0.217 267 G C 1.818 176.745 174.900 0.045 0.000 1.168 267 G CA 0.795 45.947 45.100 0.086 0.000 0.771 267 G HN 0.406 nan 8.290 nan 0.000 0.551 268 L N -0.261 120.980 121.223 0.029 0.000 2.083 268 L HA 0.025 4.363 4.340 -0.003 0.000 0.209 268 L C 2.866 179.739 176.870 0.005 0.000 1.083 268 L CA 0.390 55.241 54.840 0.019 0.000 0.752 268 L CB -0.300 41.764 42.059 0.007 0.000 0.899 268 L HN 0.192 nan 8.230 nan 0.000 0.433 269 L N -1.029 120.183 121.223 -0.018 0.000 2.056 269 L HA -0.197 4.141 4.340 -0.003 0.000 0.207 269 L C 2.512 179.336 176.870 -0.077 0.000 1.078 269 L CA 0.853 55.656 54.840 -0.062 0.000 0.749 269 L CB -0.143 41.863 42.059 -0.088 0.000 0.901 269 L HN 0.025 nan 8.230 nan 0.000 0.433 270 V N -0.005 119.882 119.914 -0.045 0.000 2.233 270 V HA -0.288 3.831 4.120 -0.003 0.000 0.247 270 V C 2.582 178.668 176.094 -0.015 0.000 1.050 270 V CA 2.153 64.431 62.300 -0.036 0.000 1.010 270 V CB -1.305 30.522 31.823 0.006 0.000 0.637 270 V HN 0.622 nan 8.190 nan 0.000 0.444 271 G N -0.174 108.616 108.800 -0.016 0.000 2.631 271 G HA2 -0.346 3.612 3.960 -0.003 0.000 0.219 271 G HA3 -0.346 3.612 3.960 -0.003 0.000 0.219 271 G C 1.517 176.487 174.900 0.117 0.000 1.214 271 G CA 1.678 46.757 45.100 -0.035 0.000 0.785 271 G HN 0.397 nan 8.290 nan 0.000 0.596 272 L N 0.498 121.828 121.223 0.179 0.000 1.932 272 L HA -0.053 4.285 4.340 -0.003 0.000 0.217 272 L C 3.019 179.998 176.870 0.182 0.000 1.077 272 L CA 3.017 58.000 54.840 0.239 0.000 0.765 272 L CB -1.295 40.821 42.059 0.095 0.000 0.888 272 L HN 0.251 nan 8.230 nan 0.000 0.433 273 T N -1.040 113.506 114.554 -0.013 0.000 2.721 273 T HA -0.313 4.035 4.350 -0.003 0.000 0.268 273 T C 1.595 176.268 174.700 -0.045 0.000 1.038 273 T CA 1.894 63.906 62.100 -0.147 0.000 1.145 273 T CB -0.682 67.889 68.868 -0.494 0.000 0.858 273 T HN 0.576 nan 8.240 nan 0.000 0.459 274 Y N 0.378 120.551 120.300 -0.211 0.000 2.002 274 Y HA -0.351 4.197 4.550 -0.003 0.000 0.268 274 Y C 2.105 177.879 175.900 -0.210 0.000 1.177 274 Y CA 1.885 59.797 58.100 -0.313 0.000 1.111 274 Y CB -0.523 37.611 38.460 -0.543 0.000 0.952 274 Y HN 0.297 nan 8.280 nan 0.000 0.491 275 W N -0.169 121.470 121.300 0.566 0.000 2.363 275 W HA -0.143 4.515 4.660 -0.003 0.000 0.296 275 W C 2.315 179.085 176.519 0.418 0.000 1.212 275 W CA 1.245 58.895 57.345 0.508 0.000 1.260 275 W CB -1.160 28.478 29.460 0.298 0.000 1.131 275 W HN -0.043 nan 8.180 nan 0.000 0.530 276 V N 1.161 121.322 119.914 0.411 0.000 2.232 276 V HA -0.345 3.773 4.120 -0.003 0.000 0.241 276 V C 1.979 178.182 176.094 0.182 0.000 1.036 276 V CA 1.832 64.277 62.300 0.241 0.000 0.993 276 V CB -1.140 30.770 31.823 0.145 0.000 0.639 276 V HN 0.105 nan 8.190 nan 0.000 0.459 277 I N -0.431 120.217 120.570 0.130 0.000 3.010 277 I HA -0.237 3.932 4.170 -0.003 0.000 0.271 277 I C 2.200 178.358 176.117 0.069 0.000 1.293 277 I CA 1.444 62.808 61.300 0.108 0.000 1.452 277 I CB -0.344 37.743 38.000 0.144 0.000 1.082 277 I HN 0.611 nan 8.210 nan 0.000 0.484 278 Y N 1.020 121.295 120.300 -0.041 0.000 2.206 278 Y HA 0.042 4.590 4.550 -0.003 0.000 0.292 278 Y C 1.162 177.067 175.900 0.008 0.000 1.123 278 Y CA 1.002 59.043 58.100 -0.099 0.000 1.142 278 Y CB -0.038 38.282 38.460 -0.234 0.000 1.006 278 Y HN -0.097 nan 8.280 nan 0.000 0.518 279 L N 0.000 120.992 121.223 -0.386 0.000 2.949 279 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 279 L CA 0.000 54.587 54.840 -0.422 0.000 0.813 279 L CB 0.000 41.936 42.059 -0.205 0.000 0.961 279 L HN 0.000 nan 8.230 nan 0.000 0.502