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 1olx_1_B DATA FIRST_RESID 2 DATA SEQUENCE AHFTFQXXXX XXEYGQTQKM NLFQSVTSAL DNSLAKDPTA VIFGEDVAFG DATA SEQUENCE GVFRCTVGLR DKYGKDRVFN TPLCEQGIVG FGIGIAVTGA TAIAEIQFAD DATA SEQUENCE YIFPAFDQIV NEAAKYRYRS GDLFNCGSLT IRSPWGCVGH GALYASQSPE DATA SEQUENCE AFFAHCPGIK VVIPRSPFQA KGLLLSCIED KNPCIFFEPK ILYRAAAEEV DATA SEQUENCE PIEPYNIPLS QAEVIQEGSD VTLVAWGTQV HVIREVASMA KEKLGVSCEV DATA SEQUENCE IDLRTIIPWD VDTICKSVIK TGRLLISHEA PLTGGFASEI SSTVQEECFL DATA SEQUENCE NLEAPISRVC GYDTPFPHIF EPFYIPDKWK CYDALRKMIN Y VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.585 177.584 0.001 0.000 1.274 2 A CA 0.000 52.006 52.037 -0.051 0.000 0.836 2 A CB 0.000 18.874 19.000 -0.211 0.000 0.831 3 H N 1.480 120.621 119.070 0.120 0.000 2.556 3 H HA 0.331 4.886 4.556 -0.000 0.000 0.268 3 H C -0.047 175.425 175.328 0.240 0.000 0.996 3 H CA 1.144 57.293 56.048 0.168 0.000 1.157 3 H CB -0.189 29.686 29.762 0.189 0.000 1.355 3 H HN 0.954 nan 8.280 nan 0.000 0.597 4 F N -0.734 119.037 119.950 -0.299 0.000 2.711 4 F HA 0.561 5.088 4.527 -0.000 0.000 0.313 4 F C -1.370 174.364 175.800 -0.110 0.000 1.141 4 F CA -1.365 56.512 58.000 -0.205 0.000 0.941 4 F CB 1.825 40.648 39.000 -0.294 0.000 1.349 4 F HN -0.142 nan 8.300 nan 0.000 0.464 5 T N 2.204 116.660 114.554 -0.164 0.000 2.949 5 T HA 0.490 4.840 4.350 -0.000 0.000 0.300 5 T C -1.494 173.204 174.700 -0.004 0.000 0.988 5 T CA -0.336 61.627 62.100 -0.230 0.000 0.993 5 T CB 0.198 68.982 68.868 -0.140 0.000 0.984 5 T HN 0.712 nan 8.240 nan 0.000 0.442 6 F N 4.257 124.098 119.950 -0.182 0.000 2.406 6 F HA 0.622 5.149 4.527 -0.000 0.000 0.327 6 F C 0.356 176.100 175.800 -0.092 0.000 1.153 6 F CA 0.099 57.972 58.000 -0.211 0.000 1.218 6 F CB 0.795 39.697 39.000 -0.163 0.000 1.215 6 F HN 0.646 nan 8.300 nan 0.000 0.570 15 Y N 1.296 121.581 120.300 -0.026 0.000 2.555 15 Y HA 0.483 5.033 4.550 -0.000 0.000 0.259 15 Y C 0.844 176.737 175.900 -0.012 0.000 1.179 15 Y CA 0.536 58.616 58.100 -0.032 0.000 1.230 15 Y CB 1.640 40.022 38.460 -0.131 0.000 1.146 15 Y HN 0.421 nan 8.280 nan 0.000 0.526 16 G N 0.548 109.408 108.800 0.100 0.000 2.587 16 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.212 16 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.212 16 G C -0.670 174.273 174.900 0.072 0.000 1.327 16 G CA -0.793 44.351 45.100 0.074 0.000 0.898 16 G HN 0.215 nan 8.290 nan 0.000 0.551 17 Q N 0.590 120.426 119.800 0.059 0.000 2.286 17 Q HA 0.455 4.795 4.340 -0.000 0.000 0.290 17 Q C 1.021 177.057 176.000 0.060 0.000 1.049 17 Q CA 0.934 56.767 55.803 0.051 0.000 0.923 17 Q CB 0.193 28.956 28.738 0.041 0.000 1.183 17 Q HN 1.052 nan 8.270 nan 0.000 0.383 18 T N 1.116 115.702 114.554 0.054 0.000 2.927 18 T HA 0.587 4.937 4.350 -0.000 0.000 0.286 18 T C -0.785 173.944 174.700 0.048 0.000 1.040 18 T CA -0.880 61.256 62.100 0.060 0.000 1.010 18 T CB 1.905 70.813 68.868 0.067 0.000 1.177 18 T HN 0.678 nan 8.240 nan 0.000 0.546 19 Q N -0.060 119.771 119.800 0.051 0.000 2.353 19 Q HA 0.438 4.778 4.340 -0.000 0.000 0.275 19 Q C -1.678 174.344 176.000 0.037 0.000 1.029 19 Q CA -0.903 54.921 55.803 0.036 0.000 0.848 19 Q CB 2.051 30.807 28.738 0.029 0.000 1.390 19 Q HN 0.643 nan 8.270 nan 0.000 0.401 20 K N 3.073 123.489 120.400 0.026 0.000 2.416 20 K HA 0.276 4.596 4.320 -0.000 0.000 0.283 20 K C -1.068 175.528 176.600 -0.006 0.000 1.037 20 K CA 0.944 57.245 56.287 0.023 0.000 0.995 20 K CB 0.317 32.828 32.500 0.019 0.000 0.938 20 K HN 0.581 nan 8.250 nan 0.000 0.475 21 M N 3.961 123.555 119.600 -0.011 0.000 2.378 21 M HA 0.263 4.742 4.480 -0.000 0.000 0.289 21 M C -0.605 175.633 176.300 -0.103 0.000 1.136 21 M CA -1.182 54.073 55.300 -0.075 0.000 0.917 21 M CB 2.071 34.641 32.600 -0.051 0.000 1.669 21 M HN 0.648 nan 8.290 nan 0.000 0.461 22 N N 1.352 119.920 118.700 -0.219 0.000 2.405 22 N HA 0.285 5.025 4.740 -0.000 0.000 0.269 22 N C 0.422 175.824 175.510 -0.180 0.000 1.249 22 N CA -0.785 52.138 53.050 -0.211 0.000 0.974 22 N CB 0.468 38.803 38.487 -0.254 0.000 1.204 22 N HN 0.697 nan 8.380 nan 0.000 0.565 23 L N -0.397 120.780 121.223 -0.077 0.000 2.013 23 L HA -0.083 4.257 4.340 -0.000 0.000 0.212 23 L C 1.980 178.970 176.870 0.200 0.000 1.073 23 L CA 1.754 56.629 54.840 0.059 0.000 0.753 23 L CB -1.164 40.938 42.059 0.073 0.000 0.890 23 L HN 0.711 nan 8.230 nan 0.000 0.432 24 F N -0.276 119.813 119.950 0.232 0.000 2.171 24 F HA -0.164 4.363 4.527 -0.000 0.000 0.300 24 F C 2.197 178.008 175.800 0.019 0.000 1.090 24 F CA 1.593 59.641 58.000 0.080 0.000 1.293 24 F CB -1.360 37.517 39.000 -0.205 0.000 1.013 24 F HN 0.227 nan 8.300 nan 0.000 0.486 25 Q N 0.826 120.373 119.800 -0.422 0.000 2.119 25 Q HA -0.133 4.207 4.340 -0.000 0.000 0.201 25 Q C 2.516 178.477 176.000 -0.065 0.000 0.972 25 Q CA 1.940 57.588 55.803 -0.259 0.000 0.847 25 Q CB -0.301 28.180 28.738 -0.428 0.000 0.903 25 Q HN 0.675 nan 8.270 nan 0.000 0.433 26 S N -0.591 115.081 115.700 -0.046 0.000 2.428 26 S HA -0.063 4.407 4.470 -0.000 0.000 0.230 26 S C 1.971 176.570 174.600 -0.002 0.000 1.014 26 S CA 0.750 58.944 58.200 -0.010 0.000 0.957 26 S CB -0.245 62.962 63.200 0.012 0.000 0.784 26 S HN 0.127 nan 8.310 nan 0.000 0.499 27 V N 2.162 122.110 119.914 0.057 0.000 2.379 27 V HA -0.121 3.999 4.120 -0.000 0.000 0.245 27 V C 2.838 178.936 176.094 0.005 0.000 1.044 27 V CA 2.201 64.530 62.300 0.048 0.000 1.036 27 V CB -1.308 30.610 31.823 0.159 0.000 0.664 27 V HN 0.594 nan 8.190 nan 0.000 0.453 28 T N -0.859 113.723 114.554 0.046 0.000 2.788 28 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 28 T C 2.121 176.826 174.700 0.009 0.000 1.044 28 T CA 1.826 63.948 62.100 0.037 0.000 1.139 28 T CB -0.275 68.644 68.868 0.084 0.000 0.867 28 T HN 0.469 nan 8.240 nan 0.000 0.454 29 S N 0.816 116.515 115.700 -0.003 0.000 2.368 29 S HA -0.037 4.433 4.470 -0.000 0.000 0.224 29 S C 2.391 176.958 174.600 -0.055 0.000 1.029 29 S CA 1.217 59.410 58.200 -0.012 0.000 0.988 29 S CB -0.495 62.700 63.200 -0.010 0.000 0.838 29 S HN 0.525 nan 8.310 nan 0.000 0.462 30 A N 1.426 124.183 122.820 -0.105 0.000 1.877 30 A HA 0.065 4.385 4.320 -0.000 0.000 0.216 30 A C 2.190 179.675 177.584 -0.165 0.000 1.186 30 A CA 1.391 53.321 52.037 -0.179 0.000 0.620 30 A CB -0.810 18.037 19.000 -0.254 0.000 0.822 30 A HN 0.568 nan 8.150 nan 0.000 0.443 31 L N -0.544 120.597 121.223 -0.136 0.000 2.083 31 L HA -0.180 4.159 4.340 -0.000 0.000 0.209 31 L C 2.452 179.240 176.870 -0.136 0.000 1.083 31 L CA 1.541 56.295 54.840 -0.143 0.000 0.752 31 L CB -0.585 41.408 42.059 -0.109 0.000 0.899 31 L HN 0.414 nan 8.230 nan 0.000 0.433 32 D N 0.599 120.967 120.400 -0.054 0.000 2.084 32 D HA -0.191 4.449 4.640 -0.000 0.000 0.194 32 D C 1.790 178.080 176.300 -0.016 0.000 0.990 32 D CA 1.550 55.570 54.000 0.033 0.000 0.826 32 D CB -0.115 40.749 40.800 0.106 0.000 0.971 32 D HN 0.378 nan 8.370 nan 0.000 0.453 33 N N -0.382 118.294 118.700 -0.040 0.000 2.149 33 N HA -0.114 4.626 4.740 -0.000 0.000 0.188 33 N C 1.978 177.430 175.510 -0.096 0.000 1.019 33 N CA 1.158 54.181 53.050 -0.047 0.000 0.857 33 N CB 0.034 38.482 38.487 -0.066 0.000 0.997 33 N HN 0.037 nan 8.380 nan 0.000 0.426 34 S N 1.191 116.801 115.700 -0.149 0.000 2.356 34 S HA -0.036 4.434 4.470 -0.000 0.000 0.223 34 S C 2.017 176.493 174.600 -0.206 0.000 1.032 34 S CA 0.818 58.916 58.200 -0.170 0.000 1.005 34 S CB -0.301 62.785 63.200 -0.190 0.000 0.867 34 S HN 0.242 nan 8.310 nan 0.000 0.449 35 L N 1.156 122.176 121.223 -0.338 0.000 2.093 35 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 35 L C 2.792 179.419 176.870 -0.406 0.000 1.085 35 L CA 1.072 55.593 54.840 -0.532 0.000 0.755 35 L CB -0.761 40.608 42.059 -1.150 0.000 0.904 35 L HN 0.328 nan 8.230 nan 0.000 0.435 36 A N 1.210 123.893 122.820 -0.228 0.000 1.933 36 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 36 A C 2.205 179.802 177.584 0.021 0.000 1.175 36 A CA 1.883 53.962 52.037 0.070 0.000 0.628 36 A CB -0.315 18.771 19.000 0.145 0.000 0.814 36 A HN 0.543 nan 8.150 nan 0.000 0.444 37 K N -1.412 118.968 120.400 -0.033 0.000 2.358 37 K HA 0.113 4.433 4.320 -0.000 0.000 0.197 37 K C -0.729 175.847 176.600 -0.039 0.000 1.025 37 K CA 0.345 56.617 56.287 -0.025 0.000 1.104 37 K CB 0.304 32.787 32.500 -0.028 0.000 0.855 37 K HN 0.138 nan 8.250 nan 0.000 0.531 38 D N 1.512 121.875 120.400 -0.062 0.000 2.346 38 D HA 0.224 4.864 4.640 -0.000 0.000 0.255 38 D C -2.206 174.064 176.300 -0.050 0.000 1.276 38 D CA -2.299 51.667 54.000 -0.057 0.000 0.941 38 D CB 1.986 42.740 40.800 -0.077 0.000 1.199 38 D HN -0.160 nan 8.370 nan 0.000 0.537 39 P HA -0.119 nan 4.420 nan 0.000 0.220 39 P C 1.303 178.603 177.300 0.001 0.000 1.144 39 P CA 1.251 64.352 63.100 0.001 0.000 0.800 39 P CB 0.164 31.871 31.700 0.012 0.000 0.772 40 T N -3.754 110.795 114.554 -0.010 0.000 3.043 40 T HA 0.232 4.582 4.350 -0.000 0.000 0.263 40 T C 1.034 175.737 174.700 0.004 0.000 1.094 40 T CA 0.154 62.253 62.100 -0.002 0.000 1.127 40 T CB -0.851 68.010 68.868 -0.012 0.000 0.905 40 T HN 0.065 nan 8.240 nan 0.000 0.490 41 A N 2.216 125.022 122.820 -0.023 0.000 2.546 41 A HA 0.525 4.845 4.320 -0.000 0.000 0.243 41 A C 0.431 178.023 177.584 0.013 0.000 1.063 41 A CA -0.172 51.848 52.037 -0.029 0.000 0.757 41 A CB -0.357 18.587 19.000 -0.094 0.000 0.991 41 A HN 1.113 nan 8.150 nan 0.000 0.503 42 V N 0.900 120.865 119.914 0.084 0.000 2.962 42 V HA 0.834 4.954 4.120 -0.000 0.000 0.313 42 V C -0.498 175.672 176.094 0.126 0.000 1.099 42 V CA -0.955 61.456 62.300 0.183 0.000 0.971 42 V CB 1.804 33.864 31.823 0.395 0.000 1.028 42 V HN 0.674 nan 8.190 nan 0.000 0.430 43 I N 3.861 124.450 120.570 0.032 0.000 2.498 43 I HA 0.785 4.955 4.170 -0.000 0.000 0.290 43 I C -0.882 175.052 176.117 -0.305 0.000 1.032 43 I CA -0.357 60.830 61.300 -0.188 0.000 1.073 43 I CB 1.803 39.705 38.000 -0.162 0.000 1.251 43 I HN 0.884 nan 8.210 nan 0.000 0.426 44 F N 3.287 122.999 119.950 -0.398 0.000 2.668 44 F HA 0.980 5.506 4.527 -0.000 0.000 0.309 44 F C -0.172 175.479 175.800 -0.249 0.000 1.117 44 F CA -0.730 56.931 58.000 -0.564 0.000 0.951 44 F CB 1.541 39.976 39.000 -0.940 0.000 1.323 44 F HN 0.675 nan 8.300 nan 0.000 0.451 45 G N 0.554 109.344 108.800 -0.017 0.000 2.345 45 G HA2 0.291 4.251 3.960 -0.000 0.000 0.285 45 G HA3 0.291 4.251 3.960 -0.000 0.000 0.285 45 G C -2.127 172.797 174.900 0.040 0.000 1.297 45 G CA -1.152 43.961 45.100 0.022 0.000 0.875 45 G HN 0.854 nan 8.290 nan 0.000 0.506 46 E N 1.369 121.603 120.200 0.055 0.000 2.265 46 E HA 0.363 4.713 4.350 -0.000 0.000 0.272 46 E C -0.357 176.288 176.600 0.075 0.000 1.067 46 E CA 0.353 56.789 56.400 0.060 0.000 0.900 46 E CB 0.413 30.155 29.700 0.070 0.000 1.017 46 E HN 0.467 nan 8.360 nan 0.000 0.431 47 D N 1.453 121.896 120.400 0.073 0.000 3.041 47 D HA -0.183 4.456 4.640 -0.000 0.000 0.220 47 D C 1.073 177.521 176.300 0.246 0.000 1.157 47 D CA 0.979 55.060 54.000 0.135 0.000 0.876 47 D CB -1.536 39.343 40.800 0.131 0.000 1.107 47 D HN 0.419 nan 8.370 nan 0.000 0.422 48 V N -2.661 117.331 119.914 0.131 0.000 2.951 48 V HA 0.162 4.282 4.120 -0.000 0.000 0.255 48 V C 2.518 178.676 176.094 0.107 0.000 1.088 48 V CA 1.655 64.001 62.300 0.077 0.000 1.109 48 V CB -0.170 31.642 31.823 -0.019 0.000 0.724 48 V HN 0.278 nan 8.190 nan 0.000 0.471 49 A N 1.996 124.913 122.820 0.161 0.000 1.873 49 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 49 A C 1.977 179.682 177.584 0.202 0.000 1.193 49 A CA 2.223 54.362 52.037 0.169 0.000 0.629 49 A CB -1.061 18.040 19.000 0.168 0.000 0.826 49 A HN 1.068 nan 8.150 nan 0.000 0.447 50 F N -0.935 119.014 119.950 -0.002 0.000 2.811 50 F HA 0.436 4.963 4.527 -0.000 0.000 0.301 50 F C 1.160 176.942 175.800 -0.029 0.000 1.151 50 F CA 0.102 58.094 58.000 -0.013 0.000 1.412 50 F CB -0.714 38.274 39.000 -0.020 0.000 1.113 50 F HN 0.460 nan 8.300 nan 0.000 0.579 51 G N -0.868 107.737 108.800 -0.325 0.000 2.205 51 G HA2 0.241 4.201 3.960 -0.000 0.000 0.180 51 G HA3 0.241 4.201 3.960 -0.000 0.000 0.180 51 G C 0.726 175.335 174.900 -0.484 0.000 1.004 51 G CA -0.075 44.754 45.100 -0.451 0.000 0.670 51 G HN 1.571 nan 8.290 nan 0.000 0.496 52 G N -1.608 106.957 108.800 -0.392 0.000 2.722 52 G HA2 0.173 4.133 3.960 -0.000 0.000 0.686 52 G HA3 0.173 4.133 3.960 -0.000 0.000 0.686 52 G C 1.066 175.834 174.900 -0.219 0.000 1.282 52 G CA 0.685 45.698 45.100 -0.146 0.000 0.817 52 G HN 1.814 nan 8.290 nan 0.000 0.605 53 V N -1.192 118.689 119.914 -0.054 0.000 3.241 53 V HA 0.251 4.371 4.120 -0.000 0.000 0.269 53 V C 1.686 177.390 176.094 -0.649 0.000 1.151 53 V CA 2.156 64.312 62.300 -0.239 0.000 1.158 53 V CB -0.670 31.017 31.823 -0.226 0.000 0.764 53 V HN 0.876 nan 8.190 nan 0.000 0.508 54 F N 0.230 119.988 119.950 -0.319 0.000 2.735 54 F HA 0.575 5.102 4.527 -0.000 0.000 0.308 54 F C 1.359 176.669 175.800 -0.817 0.000 1.112 54 F CA -0.801 56.870 58.000 -0.547 0.000 1.235 54 F CB 0.086 38.665 39.000 -0.701 0.000 1.027 54 F HN -0.009 nan 8.300 nan 0.000 0.528 55 R N -1.871 118.285 120.500 -0.574 0.000 4.000 55 R HA -0.252 4.088 4.340 -0.000 0.000 0.362 55 R C 1.055 177.089 176.300 -0.443 0.000 1.183 55 R CA 0.805 56.507 56.100 -0.664 0.000 1.011 55 R CB -2.554 27.085 30.300 -1.100 0.000 1.501 55 R HN 0.393 nan 8.270 nan 0.000 0.553 56 C N -0.270 118.851 119.300 -0.298 0.000 2.437 56 C HA -0.045 4.415 4.460 -0.000 0.000 0.283 56 C C 2.198 177.160 174.990 -0.047 0.000 1.424 56 C CA 1.363 60.327 59.018 -0.089 0.000 1.782 56 C CB -0.653 27.049 27.740 -0.063 0.000 1.833 56 C HN 0.683 nan 8.230 nan 0.000 0.532 57 T N -3.022 111.470 114.554 -0.102 0.000 3.132 57 T HA 0.263 4.613 4.350 -0.000 0.000 0.274 57 T C 0.165 174.826 174.700 -0.065 0.000 1.011 57 T CA -0.102 61.960 62.100 -0.063 0.000 0.899 57 T CB -0.381 68.450 68.868 -0.061 0.000 1.089 57 T HN 0.061 nan 8.240 nan 0.000 0.543 58 V N 2.338 122.192 119.914 -0.099 0.000 2.644 58 V HA 0.341 4.461 4.120 -0.000 0.000 0.305 58 V C 1.817 177.901 176.094 -0.017 0.000 1.053 58 V CA 1.689 63.934 62.300 -0.092 0.000 1.186 58 V CB -0.321 31.447 31.823 -0.092 0.000 0.895 58 V HN 0.896 nan 8.190 nan 0.000 0.490 59 G N 3.501 112.293 108.800 -0.013 0.000 2.267 59 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.257 59 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.257 59 G C 0.724 175.647 174.900 0.038 0.000 0.998 59 G CA 0.611 45.717 45.100 0.010 0.000 0.620 59 G HN 0.614 nan 8.290 nan 0.000 0.529 60 L N -0.199 121.070 121.223 0.076 0.000 2.083 60 L HA 0.013 4.352 4.340 -0.000 0.000 0.209 60 L C 2.888 179.873 176.870 0.192 0.000 1.083 60 L CA 1.900 56.846 54.840 0.177 0.000 0.752 60 L CB -0.449 41.701 42.059 0.153 0.000 0.899 60 L HN 0.377 nan 8.230 nan 0.000 0.433 61 R N 0.230 120.803 120.500 0.122 0.000 2.075 61 R HA -0.165 4.175 4.340 -0.000 0.000 0.232 61 R C 1.852 178.204 176.300 0.086 0.000 1.126 61 R CA 1.689 57.866 56.100 0.128 0.000 0.963 61 R CB -0.074 30.295 30.300 0.114 0.000 0.858 61 R HN 0.292 nan 8.270 nan 0.000 0.435 62 D N 0.246 120.673 120.400 0.045 0.000 2.144 62 D HA -0.168 4.472 4.640 -0.000 0.000 0.199 62 D C 1.648 177.920 176.300 -0.047 0.000 0.984 62 D CA 1.187 55.192 54.000 0.007 0.000 0.834 62 D CB 0.004 40.802 40.800 -0.003 0.000 0.955 62 D HN 0.276 nan 8.370 nan 0.000 0.465 63 K N -0.732 119.606 120.400 -0.104 0.000 2.116 63 K HA -0.092 4.227 4.320 -0.000 0.000 0.203 63 K C 1.137 177.447 176.600 -0.484 0.000 1.052 63 K CA 0.858 56.946 56.287 -0.331 0.000 0.952 63 K CB 0.108 32.329 32.500 -0.465 0.000 0.729 63 K HN 0.125 nan 8.250 nan 0.000 0.446 64 Y N -0.457 119.862 120.300 0.032 0.000 2.445 64 Y HA 0.329 4.879 4.550 -0.000 0.000 0.247 64 Y C 0.464 176.396 175.900 0.053 0.000 1.129 64 Y CA 0.190 58.313 58.100 0.039 0.000 1.251 64 Y CB 1.570 40.054 38.460 0.040 0.000 1.176 64 Y HN 0.214 nan 8.280 nan 0.000 0.522 65 G N 1.131 110.025 108.800 0.158 0.000 2.650 65 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.686 65 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.686 65 G C 0.482 175.476 174.900 0.158 0.000 1.205 65 G CA -0.374 44.803 45.100 0.129 0.000 0.781 65 G HN 0.252 nan 8.290 nan 0.000 0.648 66 K N -0.469 120.006 120.400 0.126 0.000 2.283 66 K HA -0.009 4.311 4.320 -0.000 0.000 0.202 66 K C 0.875 177.582 176.600 0.178 0.000 1.048 66 K CA 1.609 57.988 56.287 0.152 0.000 0.948 66 K CB 0.197 32.756 32.500 0.098 0.000 0.742 66 K HN 0.360 nan 8.250 nan 0.000 0.458 67 D N 1.289 121.761 120.400 0.120 0.000 2.355 67 D HA -0.007 4.633 4.640 -0.000 0.000 0.218 67 D C 1.439 177.885 176.300 0.245 0.000 1.004 67 D CA 0.560 54.593 54.000 0.055 0.000 0.880 67 D CB 0.260 41.066 40.800 0.009 0.000 0.911 67 D HN 0.362 nan 8.370 nan 0.000 0.528 68 R N -0.400 120.304 120.500 0.339 0.000 2.316 68 R HA 0.203 4.543 4.340 -0.000 0.000 0.201 68 R C 0.008 176.523 176.300 0.358 0.000 0.888 68 R CA 0.168 56.484 56.100 0.360 0.000 1.041 68 R CB 1.738 32.167 30.300 0.215 0.000 1.115 68 R HN -0.114 nan 8.270 nan 0.000 0.559 69 V N 3.064 123.198 119.914 0.367 0.000 2.439 69 V HA 0.346 4.466 4.120 -0.000 0.000 0.277 69 V C -1.171 175.084 176.094 0.268 0.000 1.008 69 V CA -0.795 61.616 62.300 0.185 0.000 0.846 69 V CB 0.756 32.666 31.823 0.146 0.000 1.031 69 V HN 0.141 nan 8.190 nan 0.000 0.441 70 F N 1.447 121.485 119.950 0.147 0.000 2.626 70 F HA 0.719 5.246 4.527 -0.000 0.000 0.311 70 F C -0.388 175.483 175.800 0.119 0.000 1.088 70 F CA -1.356 56.713 58.000 0.115 0.000 0.949 70 F CB 1.288 40.340 39.000 0.086 0.000 1.322 70 F HN 0.159 nan 8.300 nan 0.000 0.461 71 N N 0.960 119.810 118.700 0.249 0.000 2.529 71 N HA 0.419 5.159 4.740 -0.000 0.000 0.278 71 N C -0.210 175.406 175.510 0.177 0.000 1.146 71 N CA -0.072 53.065 53.050 0.145 0.000 0.980 71 N CB 1.612 40.160 38.487 0.101 0.000 1.124 71 N HN 0.914 nan 8.380 nan 0.000 0.458 72 T N -1.688 112.920 114.554 0.090 0.000 2.938 72 T HA 0.658 5.008 4.350 -0.000 0.000 0.285 72 T C -2.467 172.236 174.700 0.004 0.000 1.028 72 T CA -1.722 60.392 62.100 0.025 0.000 1.005 72 T CB 1.140 70.001 68.868 -0.012 0.000 1.157 72 T HN 0.116 nan 8.240 nan 0.000 0.550 73 P HA 0.269 nan 4.420 nan 0.000 0.274 73 P C -0.534 176.762 177.300 -0.007 0.000 1.246 73 P CA -0.729 62.358 63.100 -0.020 0.000 0.795 73 P CB 0.354 32.035 31.700 -0.032 0.000 1.006 74 L N 2.188 123.406 121.223 -0.009 0.000 2.415 74 L HA 0.217 4.557 4.340 -0.000 0.000 0.269 74 L C -0.743 176.127 176.870 -0.000 0.000 1.244 74 L CA 0.126 54.963 54.840 -0.006 0.000 1.113 74 L CB -0.833 41.211 42.059 -0.025 0.000 1.352 74 L HN 0.378 nan 8.230 nan 0.000 0.433 75 C N 3.166 122.479 119.300 0.021 0.000 2.982 75 C HA 0.252 4.712 4.460 -0.000 0.000 0.372 75 C C 1.096 176.128 174.990 0.071 0.000 1.061 75 C CA -0.649 58.391 59.018 0.037 0.000 1.309 75 C CB 0.777 28.534 27.740 0.028 0.000 1.766 75 C HN 0.861 nan 8.230 nan 0.000 0.504 76 E N 1.225 121.478 120.200 0.089 0.000 2.110 76 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 76 E C 2.202 178.885 176.600 0.138 0.000 0.988 76 E CA 1.898 58.373 56.400 0.125 0.000 0.804 76 E CB 0.035 29.826 29.700 0.152 0.000 0.745 76 E HN 0.931 nan 8.360 nan 0.000 0.458 77 Q N -0.286 119.592 119.800 0.129 0.000 2.167 77 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 77 Q C 2.161 178.240 176.000 0.132 0.000 0.970 77 Q CA 1.510 57.393 55.803 0.135 0.000 0.855 77 Q CB -0.448 28.363 28.738 0.121 0.000 0.911 77 Q HN 0.267 nan 8.270 nan 0.000 0.438 78 G N 1.913 110.783 108.800 0.115 0.000 2.404 78 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.215 78 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.215 78 G C 1.487 176.492 174.900 0.176 0.000 1.174 78 G CA 0.859 46.029 45.100 0.118 0.000 0.780 78 G HN 0.306 nan 8.290 nan 0.000 0.537 79 I N 0.440 121.119 120.570 0.180 0.000 2.208 79 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 79 I C 2.751 179.094 176.117 0.378 0.000 1.097 79 I CA 0.724 62.201 61.300 0.294 0.000 1.363 79 I CB -0.176 37.966 38.000 0.237 0.000 1.051 79 I HN 0.048 nan 8.210 nan 0.000 0.413 80 V N 0.649 120.710 119.914 0.244 0.000 2.379 80 V HA -0.130 3.990 4.120 -0.000 0.000 0.245 80 V C 2.576 178.780 176.094 0.184 0.000 1.044 80 V CA 1.970 64.389 62.300 0.198 0.000 1.036 80 V CB -1.374 30.531 31.823 0.138 0.000 0.664 80 V HN 0.545 nan 8.190 nan 0.000 0.453 81 G N -0.466 108.440 108.800 0.176 0.000 2.459 81 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.217 81 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.217 81 G C 1.581 176.570 174.900 0.148 0.000 1.183 81 G CA 1.138 46.324 45.100 0.144 0.000 0.776 81 G HN 0.454 nan 8.290 nan 0.000 0.552 82 F N 2.404 122.374 119.950 0.033 0.000 2.091 82 F HA -0.063 4.463 4.527 -0.000 0.000 0.299 82 F C 2.622 178.392 175.800 -0.049 0.000 1.103 82 F CA 1.978 59.954 58.000 -0.040 0.000 1.228 82 F CB -0.556 38.392 39.000 -0.087 0.000 0.984 82 F HN 0.126 nan 8.300 nan 0.000 0.477 83 G N 0.626 109.549 108.800 0.206 0.000 2.440 83 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 83 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 83 G C 1.816 176.711 174.900 -0.008 0.000 1.154 83 G CA 1.260 46.503 45.100 0.239 0.000 0.767 83 G HN 0.492 nan 8.290 nan 0.000 0.552 84 I N 1.316 121.867 120.570 -0.032 0.000 2.208 84 I HA -0.131 4.039 4.170 -0.000 0.000 0.245 84 I C 3.065 179.043 176.117 -0.232 0.000 1.097 84 I CA 1.013 62.218 61.300 -0.157 0.000 1.363 84 I CB -0.423 37.496 38.000 -0.135 0.000 1.051 84 I HN 0.259 nan 8.210 nan 0.000 0.413 85 G N 1.124 109.805 108.800 -0.197 0.000 2.421 85 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 85 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 85 G C 1.688 176.437 174.900 -0.252 0.000 1.171 85 G CA 0.689 45.658 45.100 -0.218 0.000 0.775 85 G HN 0.319 nan 8.290 nan 0.000 0.543 86 I N 1.383 121.750 120.570 -0.338 0.000 2.179 86 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 86 I C 3.296 179.320 176.117 -0.155 0.000 1.088 86 I CA 1.043 62.179 61.300 -0.273 0.000 1.357 86 I CB -0.218 37.603 38.000 -0.299 0.000 1.051 86 I HN 0.254 nan 8.210 nan 0.000 0.409 87 A N 0.251 122.985 122.820 -0.144 0.000 1.933 87 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 87 A C 2.399 179.908 177.584 -0.124 0.000 1.175 87 A CA 1.450 53.415 52.037 -0.120 0.000 0.628 87 A CB -0.924 17.997 19.000 -0.132 0.000 0.814 87 A HN 0.254 nan 8.150 nan 0.000 0.444 88 V N 0.767 120.580 119.914 -0.168 0.000 2.568 88 V HA -0.219 3.901 4.120 -0.000 0.000 0.253 88 V C 2.750 178.845 176.094 0.002 0.000 1.072 88 V CA 2.284 64.525 62.300 -0.098 0.000 1.084 88 V CB -1.130 30.618 31.823 -0.124 0.000 0.676 88 V HN 0.866 nan 8.190 nan 0.000 0.469 89 T N -3.159 111.374 114.554 -0.034 0.000 3.129 89 T HA 0.328 4.677 4.350 -0.000 0.000 0.251 89 T C 1.499 176.192 174.700 -0.012 0.000 1.117 89 T CA 0.928 63.023 62.100 -0.008 0.000 1.034 89 T CB 0.604 69.453 68.868 -0.033 0.000 0.968 89 T HN 0.864 nan 8.240 nan 0.000 0.526 90 G N 0.914 109.698 108.800 -0.026 0.000 2.194 90 G HA2 -0.033 3.926 3.960 -0.000 0.000 0.236 90 G HA3 -0.033 3.926 3.960 -0.000 0.000 0.236 90 G C 0.335 175.214 174.900 -0.034 0.000 0.987 90 G CA -0.166 44.918 45.100 -0.026 0.000 0.635 90 G HN 1.143 nan 8.290 nan 0.000 0.520 91 A N 0.260 123.057 122.820 -0.039 0.000 2.351 91 A HA 0.677 4.997 4.320 -0.000 0.000 0.257 91 A C 0.693 178.258 177.584 -0.031 0.000 1.087 91 A CA 1.006 53.024 52.037 -0.032 0.000 0.798 91 A CB 0.371 19.354 19.000 -0.029 0.000 1.033 91 A HN 0.727 nan 8.150 nan 0.000 0.488 92 T N 1.753 116.292 114.554 -0.024 0.000 2.761 92 T HA 0.489 4.839 4.350 -0.000 0.000 0.296 92 T C 0.158 174.864 174.700 0.010 0.000 0.934 92 T CA 0.638 62.719 62.100 -0.031 0.000 1.091 92 T CB 0.573 69.408 68.868 -0.054 0.000 0.896 92 T HN 0.979 nan 8.240 nan 0.000 0.515 93 A N 4.678 127.510 122.820 0.020 0.000 2.285 93 A HA 0.685 5.005 4.320 -0.000 0.000 0.310 93 A C -0.245 177.326 177.584 -0.021 0.000 1.266 93 A CA -0.722 51.395 52.037 0.134 0.000 0.832 93 A CB 0.246 19.374 19.000 0.214 0.000 1.163 93 A HN 0.875 nan 8.150 nan 0.000 0.499 94 I N 2.914 123.388 120.570 -0.159 0.000 2.371 94 I HA 0.467 4.637 4.170 -0.000 0.000 0.282 94 I C 0.610 176.293 176.117 -0.722 0.000 1.031 94 I CA -0.157 60.944 61.300 -0.331 0.000 1.180 94 I CB 1.522 39.365 38.000 -0.262 0.000 1.336 94 I HN 0.651 nan 8.210 nan 0.000 0.467 95 A N 5.581 127.985 122.820 -0.693 0.000 2.306 95 A HA 0.576 4.896 4.320 -0.000 0.000 0.314 95 A C -0.312 177.020 177.584 -0.420 0.000 1.164 95 A CA -0.411 51.109 52.037 -0.861 0.000 0.822 95 A CB 0.966 19.726 19.000 -0.401 0.000 1.130 95 A HN 0.735 nan 8.150 nan 0.000 0.496 96 E N 1.825 121.825 120.200 -0.335 0.000 2.199 96 E HA 0.508 4.858 4.350 -0.000 0.000 0.269 96 E C -1.396 175.183 176.600 -0.035 0.000 0.899 96 E CA -0.620 55.693 56.400 -0.144 0.000 0.772 96 E CB 0.922 30.556 29.700 -0.109 0.000 1.155 96 E HN 0.479 nan 8.360 nan 0.000 0.408 97 I N 4.593 125.179 120.570 0.026 0.000 2.362 97 I HA 0.066 4.236 4.170 -0.000 0.000 0.289 97 I C 1.251 177.461 176.117 0.156 0.000 0.994 97 I CA -0.082 61.285 61.300 0.112 0.000 1.158 97 I CB 1.352 39.423 38.000 0.118 0.000 1.315 97 I HN 0.855 nan 8.210 nan 0.000 0.451 98 Q N 4.199 124.138 119.800 0.231 0.000 2.152 98 Q HA -0.095 4.245 4.340 -0.000 0.000 0.206 98 Q C -0.633 175.441 176.000 0.122 0.000 0.985 98 Q CA 1.925 57.882 55.803 0.256 0.000 0.863 98 Q CB 0.295 29.279 28.738 0.410 0.000 0.904 98 Q HN 0.517 nan 8.270 nan 0.000 0.422 99 F N -3.179 116.943 119.950 0.287 0.000 2.591 99 F HA 0.409 4.935 4.527 -0.000 0.000 0.309 99 F C 0.391 176.203 175.800 0.021 0.000 1.098 99 F CA -0.418 57.648 58.000 0.110 0.000 0.937 99 F CB 1.293 40.233 39.000 -0.100 0.000 1.250 99 F HN -0.165 nan 8.300 nan 0.000 0.447 100 A N 1.098 124.010 122.820 0.154 0.000 2.024 100 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 100 A C 1.499 179.049 177.584 -0.056 0.000 1.164 100 A CA 2.173 54.288 52.037 0.131 0.000 0.643 100 A CB -0.737 18.322 19.000 0.099 0.000 0.806 100 A HN 0.871 nan 8.150 nan 0.000 0.451 101 D N -1.377 118.948 120.400 -0.125 0.000 2.218 101 D HA -0.143 4.496 4.640 -0.000 0.000 0.204 101 D C 0.449 176.662 176.300 -0.144 0.000 0.976 101 D CA 1.150 55.037 54.000 -0.189 0.000 0.853 101 D CB -0.281 40.295 40.800 -0.374 0.000 0.939 101 D HN 0.647 nan 8.370 nan 0.000 0.481 102 Y N -0.026 120.364 120.300 0.150 0.000 2.625 102 Y HA 0.350 4.900 4.550 -0.000 0.000 0.285 102 Y C 1.357 177.298 175.900 0.068 0.000 1.168 102 Y CA -0.887 57.292 58.100 0.131 0.000 1.250 102 Y CB -0.532 38.031 38.460 0.171 0.000 1.130 102 Y HN 0.001 nan 8.280 nan 0.000 0.526 103 I N -1.254 119.320 120.570 0.006 0.000 3.030 103 I HA -0.142 4.028 4.170 -0.000 0.000 0.270 103 I C 1.374 177.554 176.117 0.105 0.000 1.211 103 I CA 0.617 61.947 61.300 0.050 0.000 1.479 103 I CB 0.022 38.062 38.000 0.067 0.000 1.105 103 I HN 0.020 nan 8.210 nan 0.000 0.447 104 F N 1.839 121.958 119.950 0.282 0.000 2.154 104 F HA -0.100 4.427 4.527 -0.000 0.000 0.301 104 F C -0.470 175.449 175.800 0.199 0.000 1.087 104 F CA 1.085 59.187 58.000 0.169 0.000 1.274 104 F CB -2.519 36.457 39.000 -0.041 0.000 1.009 104 F HN 0.171 nan 8.300 nan 0.000 0.485 105 P HA -0.089 nan 4.420 nan 0.000 0.225 105 P C 0.954 178.399 177.300 0.242 0.000 1.148 105 P CA 1.678 64.921 63.100 0.239 0.000 0.779 105 P CB -0.076 31.733 31.700 0.181 0.000 0.780 106 A N -2.691 120.296 122.820 0.278 0.000 2.387 106 A HA 0.148 4.468 4.320 -0.000 0.000 0.234 106 A C 1.447 179.220 177.584 0.315 0.000 1.253 106 A CA -0.353 51.834 52.037 0.251 0.000 0.894 106 A CB -1.331 17.793 19.000 0.207 0.000 0.963 106 A HN 0.019 nan 8.150 nan 0.000 0.508 107 F N 1.183 121.266 119.950 0.222 0.000 2.126 107 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 107 F C 1.864 177.773 175.800 0.183 0.000 1.096 107 F CA 2.162 60.304 58.000 0.237 0.000 1.255 107 F CB -0.105 39.011 39.000 0.193 0.000 0.997 107 F HN 0.446 nan 8.300 nan 0.000 0.479 108 D N -0.873 119.678 120.400 0.251 0.000 2.117 108 D HA -0.192 4.447 4.640 -0.000 0.000 0.197 108 D C 2.097 178.445 176.300 0.080 0.000 0.987 108 D CA 1.297 55.378 54.000 0.135 0.000 0.829 108 D CB -0.123 40.765 40.800 0.147 0.000 0.961 108 D HN 0.206 nan 8.370 nan 0.000 0.460 109 Q N -0.210 119.656 119.800 0.109 0.000 2.170 109 Q HA -0.083 4.257 4.340 -0.000 0.000 0.203 109 Q C 2.495 178.539 176.000 0.074 0.000 0.976 109 Q CA 0.754 56.617 55.803 0.101 0.000 0.858 109 Q CB -0.013 28.797 28.738 0.119 0.000 0.907 109 Q HN 0.529 nan 8.270 nan 0.000 0.433 110 I N -0.536 120.064 120.570 0.050 0.000 2.193 110 I HA -0.197 3.973 4.170 -0.000 0.000 0.240 110 I C 2.269 178.362 176.117 -0.041 0.000 1.084 110 I CA 0.762 62.074 61.300 0.019 0.000 1.365 110 I CB -0.284 37.771 38.000 0.092 0.000 1.064 110 I HN -0.057 nan 8.210 nan 0.000 0.410 111 V N 0.946 120.753 119.914 -0.179 0.000 2.407 111 V HA -0.155 3.965 4.120 -0.000 0.000 0.245 111 V C 2.004 178.060 176.094 -0.065 0.000 1.041 111 V CA 1.673 63.861 62.300 -0.187 0.000 1.040 111 V CB -0.663 30.908 31.823 -0.421 0.000 0.671 111 V HN 0.398 nan 8.190 nan 0.000 0.455 112 N N -0.799 117.885 118.700 -0.028 0.000 2.395 112 N HA -0.030 4.710 4.740 -0.000 0.000 0.175 112 N C 1.738 177.270 175.510 0.035 0.000 1.029 112 N CA 0.750 53.806 53.050 0.011 0.000 0.897 112 N CB 0.189 38.693 38.487 0.028 0.000 0.991 112 N HN 0.486 nan 8.380 nan 0.000 0.441 113 E N 0.587 120.829 120.200 0.070 0.000 2.101 113 E HA 0.226 4.576 4.350 -0.000 0.000 0.194 113 E C 1.881 178.639 176.600 0.262 0.000 0.950 113 E CA 0.371 56.862 56.400 0.152 0.000 0.917 113 E CB -0.754 29.059 29.700 0.188 0.000 0.963 113 E HN 0.077 nan 8.360 nan 0.000 0.476 114 A N 2.094 125.029 122.820 0.192 0.000 1.884 114 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 114 A C 2.386 180.046 177.584 0.127 0.000 1.197 114 A CA 2.978 55.099 52.037 0.139 0.000 0.637 114 A CB -0.937 18.085 19.000 0.036 0.000 0.827 114 A HN 0.289 nan 8.150 nan 0.000 0.450 115 A N -0.825 122.040 122.820 0.074 0.000 1.972 115 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 115 A C 1.979 179.604 177.584 0.069 0.000 1.169 115 A CA 1.788 53.853 52.037 0.047 0.000 0.635 115 A CB -0.299 18.706 19.000 0.009 0.000 0.810 115 A HN 0.587 nan 8.150 nan 0.000 0.446 116 K N -2.425 118.032 120.400 0.094 0.000 2.358 116 K HA 0.187 4.507 4.320 -0.000 0.000 0.197 116 K C 1.156 177.848 176.600 0.155 0.000 1.025 116 K CA -0.127 56.223 56.287 0.104 0.000 1.104 116 K CB 0.001 32.537 32.500 0.060 0.000 0.855 116 K HN 0.483 nan 8.250 nan 0.000 0.531 117 Y N 1.978 122.320 120.300 0.071 0.000 2.114 117 Y HA -0.292 4.258 4.550 -0.000 0.000 0.282 117 Y C 2.590 178.556 175.900 0.111 0.000 1.165 117 Y CA 1.751 59.898 58.100 0.079 0.000 1.148 117 Y CB 0.122 38.617 38.460 0.058 0.000 0.972 117 Y HN -0.005 nan 8.280 nan 0.000 0.504 118 R N -1.426 119.250 120.500 0.293 0.000 2.062 118 R HA -0.197 4.143 4.340 -0.000 0.000 0.226 118 R C 2.201 178.610 176.300 0.181 0.000 1.125 118 R CA 1.431 57.660 56.100 0.216 0.000 0.966 118 R CB -0.762 29.637 30.300 0.164 0.000 0.861 118 R HN 0.412 nan 8.270 nan 0.000 0.433 119 Y N 2.274 122.608 120.300 0.057 0.000 2.070 119 Y HA -0.321 4.229 4.550 -0.000 0.000 0.280 119 Y C 2.506 178.417 175.900 0.018 0.000 1.148 119 Y CA 2.544 60.662 58.100 0.030 0.000 1.125 119 Y CB -0.275 38.198 38.460 0.021 0.000 0.975 119 Y HN 0.082 nan 8.280 nan 0.000 0.492 120 R N -0.077 120.508 120.500 0.141 0.000 2.152 120 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 120 R C 1.892 178.167 176.300 -0.042 0.000 1.117 120 R CA 1.677 57.786 56.100 0.015 0.000 0.981 120 R CB -1.018 29.301 30.300 0.032 0.000 0.870 120 R HN 0.446 nan 8.270 nan 0.000 0.451 121 S N -0.743 114.959 115.700 0.003 0.000 2.575 121 S HA 0.206 4.676 4.470 -0.000 0.000 0.215 121 S C 1.298 175.903 174.600 0.007 0.000 0.966 121 S CA 0.087 58.318 58.200 0.052 0.000 0.911 121 S CB 0.417 63.735 63.200 0.198 0.000 0.780 121 S HN 0.656 nan 8.310 nan 0.000 0.514 122 G N 1.515 110.279 108.800 -0.060 0.000 2.160 122 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.251 122 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.251 122 G C 0.215 175.085 174.900 -0.049 0.000 1.008 122 G CA 0.502 45.551 45.100 -0.085 0.000 0.724 122 G HN 0.873 nan 8.290 nan 0.000 0.514 123 D N -2.333 118.062 120.400 -0.008 0.000 3.091 123 D HA -0.183 4.457 4.640 -0.000 0.000 0.216 123 D C 1.561 177.823 176.300 -0.063 0.000 1.129 123 D CA 1.511 55.510 54.000 -0.002 0.000 0.913 123 D CB -1.318 39.473 40.800 -0.014 0.000 1.101 123 D HN 0.548 nan 8.370 nan 0.000 0.426 124 L N -1.095 120.070 121.223 -0.097 0.000 2.240 124 L HA 0.138 4.478 4.340 -0.000 0.000 0.211 124 L C 0.638 177.120 176.870 -0.647 0.000 1.106 124 L CA 0.800 55.426 54.840 -0.358 0.000 0.793 124 L CB -0.027 41.817 42.059 -0.358 0.000 0.927 124 L HN 0.020 nan 8.230 nan 0.000 0.446 125 F N -0.969 119.027 119.950 0.076 0.000 2.626 125 F HA 0.365 4.892 4.527 -0.000 0.000 0.311 125 F C -0.317 175.601 175.800 0.197 0.000 1.088 125 F CA -1.158 56.925 58.000 0.139 0.000 0.949 125 F CB 1.658 40.790 39.000 0.221 0.000 1.322 125 F HN -0.080 nan 8.300 nan 0.000 0.461 126 N N -1.554 117.356 118.700 0.351 0.000 3.046 126 N HA 0.509 5.249 4.740 -0.000 0.000 0.243 126 N C -1.284 174.200 175.510 -0.044 0.000 1.452 126 N CA -0.902 52.269 53.050 0.202 0.000 0.882 126 N CB 1.618 40.170 38.487 0.110 0.000 1.425 126 N HN 0.689 nan 8.380 nan 0.000 0.517 127 C N -1.056 118.161 119.300 -0.138 0.000 2.887 127 C HA 0.734 5.194 4.460 -0.000 0.000 0.240 127 C C 1.547 176.469 174.990 -0.114 0.000 1.872 127 C CA -0.064 58.815 59.018 -0.230 0.000 1.626 127 C CB -0.641 26.843 27.740 -0.426 0.000 3.115 127 C HN 0.903 nan 8.230 nan 0.000 0.488 128 G N 2.012 110.775 108.800 -0.062 0.000 2.432 128 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.219 128 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.219 128 G C 1.442 176.303 174.900 -0.065 0.000 1.135 128 G CA 1.348 46.419 45.100 -0.049 0.000 0.767 128 G HN 0.892 nan 8.290 nan 0.000 0.550 129 S N -0.452 115.206 115.700 -0.069 0.000 2.840 129 S HA 0.400 4.870 4.470 -0.000 0.000 0.235 129 S C 0.218 174.772 174.600 -0.076 0.000 0.968 129 S CA -0.510 57.648 58.200 -0.071 0.000 1.026 129 S CB -0.059 63.104 63.200 -0.060 0.000 0.788 129 S HN 0.196 nan 8.310 nan 0.000 0.487 130 L N 1.441 122.614 121.223 -0.084 0.000 2.295 130 L HA 0.690 5.030 4.340 -0.000 0.000 0.285 130 L C -0.707 176.097 176.870 -0.109 0.000 1.035 130 L CA 0.323 55.115 54.840 -0.081 0.000 0.806 130 L CB 1.877 43.891 42.059 -0.076 0.000 1.214 130 L HN 0.089 nan 8.230 nan 0.000 0.426 131 T N 6.156 120.632 114.554 -0.130 0.000 2.886 131 T HA 0.609 4.959 4.350 -0.000 0.000 0.292 131 T C -0.588 173.999 174.700 -0.187 0.000 1.012 131 T CA -0.210 61.789 62.100 -0.168 0.000 0.982 131 T CB 1.180 69.931 68.868 -0.195 0.000 1.018 131 T HN 0.452 nan 8.240 nan 0.000 0.451 132 I N 3.990 124.441 120.570 -0.199 0.000 2.410 132 I HA 0.452 4.622 4.170 -0.000 0.000 0.286 132 I C 0.117 176.112 176.117 -0.202 0.000 1.009 132 I CA -0.925 60.253 61.300 -0.204 0.000 1.111 132 I CB 1.353 39.227 38.000 -0.211 0.000 1.262 132 I HN 0.453 nan 8.210 nan 0.000 0.443 133 R N 4.054 124.470 120.500 -0.140 0.000 2.589 133 R HA 0.821 5.161 4.340 -0.000 0.000 0.293 133 R C -0.709 175.577 176.300 -0.023 0.000 0.963 133 R CA -0.821 55.255 56.100 -0.040 0.000 0.905 133 R CB 2.165 32.495 30.300 0.049 0.000 1.144 133 R HN 0.485 nan 8.270 nan 0.000 0.459 134 S N 2.058 117.771 115.700 0.022 0.000 2.543 134 S HA 0.434 4.904 4.470 -0.000 0.000 0.271 134 S C -2.803 171.881 174.600 0.139 0.000 1.148 134 S CA -1.423 56.841 58.200 0.105 0.000 0.914 134 S CB 1.868 65.172 63.200 0.174 0.000 1.096 134 S HN 0.418 nan 8.310 nan 0.000 0.471 135 P HA 0.294 nan 4.420 nan 0.000 0.267 135 P C -1.405 175.910 177.300 0.025 0.000 1.200 135 P CA 0.161 63.176 63.100 -0.142 0.000 0.772 135 P CB 0.267 31.701 31.700 -0.445 0.000 0.855 136 W N 2.017 123.146 121.300 -0.285 0.000 3.118 136 W HA 0.557 5.217 4.660 -0.000 0.000 0.328 136 W C -0.413 175.936 176.519 -0.283 0.000 1.239 136 W CA 0.330 57.510 57.345 -0.276 0.000 1.176 136 W CB 1.743 31.023 29.460 -0.300 0.000 1.433 136 W HN 0.851 nan 8.180 nan 0.000 0.562 137 G N 1.130 109.408 108.800 -0.870 0.000 2.781 137 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.683 137 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.683 137 G C -0.131 174.429 174.900 -0.566 0.000 1.390 137 G CA -0.596 43.949 45.100 -0.925 0.000 0.850 137 G HN 1.759 nan 8.290 nan 0.000 0.557 138 C N -0.546 118.429 119.300 -0.543 0.000 2.700 138 C HA 0.717 5.177 4.460 -0.000 0.000 0.397 138 C C 1.824 176.668 174.990 -0.242 0.000 1.301 138 C CA 0.358 59.077 59.018 -0.499 0.000 2.219 138 C CB 0.431 27.949 27.740 -0.370 0.000 2.699 138 C HN 2.218 nan 8.230 nan 0.000 0.669 139 V N -0.107 119.668 119.914 -0.231 0.000 3.172 139 V HA 0.648 4.768 4.120 -0.000 0.000 0.343 139 V C 1.077 177.028 176.094 -0.238 0.000 1.429 139 V CA 0.554 62.757 62.300 -0.163 0.000 1.149 139 V CB -0.708 31.013 31.823 -0.170 0.000 1.106 139 V HN 2.335 nan 8.190 nan 0.000 0.526 140 G N 2.161 110.905 108.800 -0.093 0.000 2.363 140 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.238 140 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.238 140 G C 0.670 175.601 174.900 0.052 0.000 1.062 140 G CA 0.934 46.043 45.100 0.016 0.000 0.629 140 G HN 1.469 nan 8.290 nan 0.000 0.514 141 H N -0.871 118.291 119.070 0.153 0.000 3.233 141 H HA 0.427 4.983 4.556 -0.000 0.000 0.252 141 H C 1.686 177.138 175.328 0.207 0.000 1.175 141 H CA 0.700 56.876 56.048 0.213 0.000 1.018 141 H CB -0.184 29.705 29.762 0.211 0.000 2.006 141 H HN 0.567 nan 8.280 nan 0.000 0.714 142 G N 1.098 109.884 108.800 -0.023 0.000 2.744 142 G HA2 0.293 4.253 3.960 -0.000 0.000 0.211 142 G HA3 0.293 4.253 3.960 -0.000 0.000 0.211 142 G C 0.912 175.814 174.900 0.003 0.000 1.143 142 G CA 0.655 45.745 45.100 -0.016 0.000 0.788 142 G HN 0.809 nan 8.290 nan 0.000 0.534 143 A N -0.620 122.276 122.820 0.126 0.000 5.938 143 A HA -0.237 4.083 4.320 -0.000 0.000 0.284 143 A C 1.458 179.046 177.584 0.008 0.000 1.994 143 A CA 1.324 53.455 52.037 0.156 0.000 0.717 143 A CB -1.283 17.771 19.000 0.090 0.000 1.191 143 A HN 0.647 nan 8.150 nan 0.000 0.377 144 L N -2.221 118.930 121.223 -0.119 0.000 2.131 144 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 144 L C 1.805 178.246 176.870 -0.716 0.000 1.092 144 L CA 2.579 57.133 54.840 -0.476 0.000 0.759 144 L CB -0.552 41.003 42.059 -0.840 0.000 0.903 144 L HN 0.650 nan 8.230 nan 0.000 0.435 145 Y N -2.206 118.051 120.300 -0.072 0.000 2.706 145 Y HA 0.590 5.140 4.550 -0.000 0.000 0.255 145 Y C 1.035 176.725 175.900 -0.350 0.000 1.163 145 Y CA 0.054 58.052 58.100 -0.171 0.000 1.174 145 Y CB 0.080 38.507 38.460 -0.055 0.000 1.200 145 Y HN -0.004 nan 8.280 nan 0.000 0.544 146 A N -1.255 121.450 122.820 -0.191 0.000 2.569 146 A HA 0.468 4.788 4.320 -0.000 0.000 0.284 146 A C 0.751 178.239 177.584 -0.161 0.000 0.948 146 A CA 0.062 52.004 52.037 -0.159 0.000 1.007 146 A CB 0.004 18.913 19.000 -0.151 0.000 1.232 146 A HN 0.119 nan 8.150 nan 0.000 0.530 147 S N -0.491 114.990 115.700 -0.365 0.000 2.679 147 S HA 0.133 4.603 4.470 -0.000 0.000 0.258 147 S C 0.520 174.709 174.600 -0.685 0.000 1.068 147 S CA -0.321 57.459 58.200 -0.701 0.000 1.115 147 S CB 0.181 62.497 63.200 -1.473 0.000 1.078 147 S HN 0.635 nan 8.310 nan 0.000 0.603 148 Q N 1.722 121.268 119.800 -0.424 0.000 2.428 148 Q HA 0.269 4.609 4.340 -0.000 0.000 0.276 148 Q C -0.643 175.032 176.000 -0.541 0.000 1.059 148 Q CA 0.425 56.034 55.803 -0.323 0.000 0.923 148 Q CB 0.376 29.072 28.738 -0.069 0.000 1.283 148 Q HN 0.094 nan 8.270 nan 0.000 0.447 149 S N 2.675 118.099 115.700 -0.461 0.000 2.399 149 S HA 0.232 4.702 4.470 -0.000 0.000 0.215 149 S C -2.183 172.384 174.600 -0.056 0.000 1.456 149 S CA -1.003 56.815 58.200 -0.637 0.000 1.199 149 S CB 0.986 63.834 63.200 -0.587 0.000 1.063 149 S HN 0.441 nan 8.310 nan 0.000 0.476 150 P HA 0.047 nan 4.420 nan 0.000 0.257 150 P C 1.399 179.013 177.300 0.524 0.000 1.325 150 P CA -0.010 63.364 63.100 0.456 0.000 0.850 150 P CB 0.145 32.200 31.700 0.592 0.000 1.324 151 E N 0.767 121.172 120.200 0.340 0.000 2.118 151 E HA -0.215 4.134 4.350 -0.000 0.000 0.195 151 E C 1.585 178.328 176.600 0.238 0.000 0.992 151 E CA 1.770 58.390 56.400 0.366 0.000 0.804 151 E CB -1.136 28.638 29.700 0.124 0.000 0.741 151 E HN 0.196 nan 8.360 nan 0.000 0.458 152 A N 0.606 123.477 122.820 0.085 0.000 1.969 152 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 152 A C 1.936 179.550 177.584 0.050 0.000 1.169 152 A CA 0.962 53.008 52.037 0.015 0.000 0.635 152 A CB -0.799 18.134 19.000 -0.112 0.000 0.810 152 A HN 0.210 nan 8.150 nan 0.000 0.445 153 F N -1.141 118.909 119.950 0.166 0.000 2.171 153 F HA -0.103 4.424 4.527 -0.000 0.000 0.300 153 F C 1.766 177.617 175.800 0.086 0.000 1.090 153 F CA 1.250 59.296 58.000 0.076 0.000 1.293 153 F CB -0.641 38.327 39.000 -0.055 0.000 1.013 153 F HN 0.251 nan 8.300 nan 0.000 0.486 154 F N -0.745 119.520 119.950 0.525 0.000 2.664 154 F HA 0.175 4.702 4.527 -0.000 0.000 0.296 154 F C 2.283 178.191 175.800 0.179 0.000 1.125 154 F CA 0.522 58.723 58.000 0.334 0.000 1.444 154 F CB -1.072 38.091 39.000 0.270 0.000 1.114 154 F HN -0.095 nan 8.300 nan 0.000 0.576 155 A N -0.857 122.127 122.820 0.273 0.000 2.070 155 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 155 A C 1.618 179.360 177.584 0.262 0.000 1.159 155 A CA 1.651 53.781 52.037 0.155 0.000 0.656 155 A CB -1.041 18.006 19.000 0.077 0.000 0.800 155 A HN 0.456 nan 8.150 nan 0.000 0.453 156 H N -1.741 117.434 119.070 0.175 0.000 2.536 156 H HA 0.208 4.764 4.556 -0.000 0.000 0.276 156 H C -0.127 175.277 175.328 0.126 0.000 1.019 156 H CA -0.381 55.758 56.048 0.152 0.000 1.159 156 H CB -0.472 29.382 29.762 0.153 0.000 1.373 156 H HN 0.323 nan 8.280 nan 0.000 0.584 157 C N 3.010 122.357 119.300 0.078 0.000 2.317 157 C HA 0.415 4.875 4.460 -0.000 0.000 0.306 157 C C -2.497 172.484 174.990 -0.015 0.000 1.087 157 C CA -2.234 56.779 59.018 -0.008 0.000 1.529 157 C CB -0.942 26.829 27.740 0.050 0.000 1.880 157 C HN 0.333 nan 8.230 nan 0.000 0.417 158 P HA 0.312 nan 4.420 nan 0.000 0.263 158 P C 0.859 178.125 177.300 -0.057 0.000 1.195 158 P CA 1.685 64.746 63.100 -0.064 0.000 0.762 158 P CB 0.515 32.143 31.700 -0.120 0.000 0.799 159 G N 2.396 111.179 108.800 -0.029 0.000 2.380 159 G HA2 -0.138 3.821 3.960 -0.000 0.000 0.197 159 G HA3 -0.138 3.821 3.960 -0.000 0.000 0.197 159 G C 0.077 174.975 174.900 -0.003 0.000 1.001 159 G CA 0.115 45.208 45.100 -0.011 0.000 0.668 159 G HN 0.612 nan 8.290 nan 0.000 0.483 160 I N -1.731 118.835 120.570 -0.006 0.000 2.910 160 I HA 0.875 5.045 4.170 -0.000 0.000 0.310 160 I C -0.524 175.568 176.117 -0.042 0.000 1.043 160 I CA -1.416 59.867 61.300 -0.029 0.000 1.053 160 I CB 1.949 39.929 38.000 -0.034 0.000 1.242 160 I HN -0.128 nan 8.210 nan 0.000 0.452 161 K N 2.533 122.884 120.400 -0.082 0.000 2.259 161 K HA 0.727 5.047 4.320 -0.000 0.000 0.252 161 K C -1.496 175.008 176.600 -0.160 0.000 0.936 161 K CA -0.895 55.335 56.287 -0.095 0.000 0.810 161 K CB 2.901 35.351 32.500 -0.084 0.000 1.143 161 K HN 0.457 nan 8.250 nan 0.000 0.427 162 V N 2.718 122.529 119.914 -0.173 0.000 2.483 162 V HA 0.358 4.477 4.120 -0.000 0.000 0.297 162 V C -0.767 175.182 176.094 -0.242 0.000 1.027 162 V CA -0.886 61.268 62.300 -0.244 0.000 0.855 162 V CB 1.820 33.536 31.823 -0.178 0.000 0.995 162 V HN 0.465 nan 8.190 nan 0.000 0.424 163 V N 6.343 126.104 119.914 -0.255 0.000 2.588 163 V HA 0.606 4.726 4.120 -0.000 0.000 0.304 163 V C -0.579 175.296 176.094 -0.364 0.000 1.042 163 V CA -0.430 61.746 62.300 -0.207 0.000 0.877 163 V CB 2.174 33.985 31.823 -0.020 0.000 0.996 163 V HN 0.735 nan 8.190 nan 0.000 0.425 164 I N 6.706 127.048 120.570 -0.380 0.000 2.500 164 I HA 0.443 4.612 4.170 -0.000 0.000 0.286 164 I C -2.606 173.304 176.117 -0.345 0.000 1.063 164 I CA -1.662 59.315 61.300 -0.539 0.000 1.062 164 I CB 2.895 40.513 38.000 -0.638 0.000 1.223 164 I HN 0.437 nan 8.210 nan 0.000 0.435 165 P HA 0.346 nan 4.420 nan 0.000 0.281 165 P C -0.493 176.757 177.300 -0.082 0.000 1.264 165 P CA -0.624 62.400 63.100 -0.128 0.000 0.824 165 P CB 1.512 33.184 31.700 -0.047 0.000 1.092 166 R N -0.380 120.145 120.500 0.041 0.000 2.437 166 R HA 0.342 4.682 4.340 -0.000 0.000 0.257 166 R C 0.268 176.746 176.300 0.297 0.000 0.927 166 R CA -0.165 55.998 56.100 0.104 0.000 1.078 166 R CB 0.088 30.399 30.300 0.018 0.000 1.161 166 R HN 0.546 nan 8.270 nan 0.000 0.529 167 S N -1.391 114.447 115.700 0.231 0.000 2.636 167 S HA 0.383 4.852 4.470 -0.000 0.000 0.268 167 S C -2.628 172.069 174.600 0.163 0.000 1.159 167 S CA -1.231 57.120 58.200 0.251 0.000 0.815 167 S CB 2.113 65.647 63.200 0.558 0.000 1.130 167 S HN -0.226 nan 8.310 nan 0.000 0.471 168 P HA 0.036 nan 4.420 nan 0.000 0.216 168 P C 1.231 178.641 177.300 0.182 0.000 1.153 168 P CA 0.886 64.052 63.100 0.110 0.000 0.848 168 P CB -0.110 31.628 31.700 0.063 0.000 0.787 169 F N 0.457 120.490 119.950 0.139 0.000 2.113 169 F HA -0.181 4.346 4.527 -0.000 0.000 0.297 169 F C 2.207 178.119 175.800 0.186 0.000 1.103 169 F CA 1.513 59.608 58.000 0.160 0.000 1.248 169 F CB -0.554 38.511 39.000 0.108 0.000 0.999 169 F HN -0.194 nan 8.300 nan 0.000 0.475 170 Q N 0.589 120.584 119.800 0.325 0.000 2.084 170 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 170 Q C 2.519 178.573 176.000 0.089 0.000 0.978 170 Q CA 1.407 57.334 55.803 0.207 0.000 0.844 170 Q CB -1.029 27.852 28.738 0.238 0.000 0.898 170 Q HN 0.552 nan 8.270 nan 0.000 0.426 171 A N 1.626 124.519 122.820 0.123 0.000 1.865 171 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 171 A C 2.164 179.760 177.584 0.020 0.000 1.191 171 A CA 1.964 54.130 52.037 0.215 0.000 0.623 171 A CB -0.542 18.583 19.000 0.207 0.000 0.826 171 A HN 0.319 nan 8.150 nan 0.000 0.444 172 K N -0.775 119.548 120.400 -0.127 0.000 2.063 172 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 172 K C 1.970 178.200 176.600 -0.616 0.000 1.048 172 K CA 1.545 57.630 56.287 -0.337 0.000 0.928 172 K CB -0.521 31.803 32.500 -0.293 0.000 0.713 172 K HN 0.398 nan 8.250 nan 0.000 0.442 173 G N 0.863 109.233 108.800 -0.717 0.000 2.403 173 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.216 173 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.216 173 G C 1.448 176.110 174.900 -0.396 0.000 1.154 173 G CA 0.372 44.998 45.100 -0.790 0.000 0.784 173 G HN 0.205 nan 8.290 nan 0.000 0.538 174 L N -0.338 120.751 121.223 -0.224 0.000 2.156 174 L HA 0.081 4.421 4.340 -0.000 0.000 0.208 174 L C 2.587 179.269 176.870 -0.314 0.000 1.095 174 L CA 0.215 54.989 54.840 -0.109 0.000 0.770 174 L CB -0.189 41.959 42.059 0.149 0.000 0.914 174 L HN 0.225 nan 8.230 nan 0.000 0.439 175 L N -0.268 120.577 121.223 -0.629 0.000 2.072 175 L HA -0.128 4.212 4.340 -0.000 0.000 0.205 175 L C 2.216 178.738 176.870 -0.580 0.000 1.079 175 L CA 1.609 55.835 54.840 -1.023 0.000 0.752 175 L CB -0.355 40.971 42.059 -1.222 0.000 0.906 175 L HN 0.087 nan 8.230 nan 0.000 0.436 176 L N -1.080 119.859 121.223 -0.473 0.000 2.131 176 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 176 L C 2.421 179.123 176.870 -0.280 0.000 1.092 176 L CA 1.251 55.874 54.840 -0.362 0.000 0.759 176 L CB -0.518 41.312 42.059 -0.382 0.000 0.903 176 L HN 0.242 nan 8.230 nan 0.000 0.435 177 S N -1.291 114.252 115.700 -0.261 0.000 2.371 177 S HA -0.158 4.312 4.470 -0.000 0.000 0.224 177 S C 2.139 176.634 174.600 -0.175 0.000 1.029 177 S CA 1.150 59.244 58.200 -0.176 0.000 0.978 177 S CB -0.329 62.794 63.200 -0.129 0.000 0.833 177 S HN 0.455 nan 8.310 nan 0.000 0.466 178 C N 1.637 120.804 119.300 -0.222 0.000 2.413 178 C HA -0.045 4.415 4.460 -0.000 0.000 0.277 178 C C 2.436 177.305 174.990 -0.201 0.000 1.228 178 C CA 0.512 59.407 59.018 -0.204 0.000 1.731 178 C CB -1.356 26.233 27.740 -0.252 0.000 2.042 178 C HN 0.556 nan 8.230 nan 0.000 0.468 179 I N 0.595 121.018 120.570 -0.245 0.000 2.335 179 I HA -0.213 3.957 4.170 -0.000 0.000 0.251 179 I C 2.253 178.277 176.117 -0.155 0.000 1.129 179 I CA 1.661 62.838 61.300 -0.206 0.000 1.402 179 I CB -0.462 37.400 38.000 -0.230 0.000 1.069 179 I HN 0.497 nan 8.210 nan 0.000 0.424 180 E N -0.149 119.962 120.200 -0.147 0.000 2.415 180 E HA -0.026 4.324 4.350 -0.000 0.000 0.197 180 E C 0.462 177.008 176.600 -0.089 0.000 1.007 180 E CA -0.159 56.174 56.400 -0.110 0.000 0.890 180 E CB 0.123 29.760 29.700 -0.106 0.000 0.891 180 E HN 0.363 nan 8.360 nan 0.000 0.496 181 D N 0.904 121.247 120.400 -0.095 0.000 2.419 181 D HA -0.054 4.586 4.640 -0.000 0.000 0.236 181 D C 0.341 176.603 176.300 -0.064 0.000 1.165 181 D CA 0.307 54.263 54.000 -0.074 0.000 0.882 181 D CB 0.685 41.437 40.800 -0.079 0.000 1.201 181 D HN -0.272 nan 8.370 nan 0.000 0.443 182 K N 2.515 122.886 120.400 -0.047 0.000 2.684 182 K HA 0.228 4.548 4.320 -0.000 0.000 0.215 182 K C -0.629 175.952 176.600 -0.031 0.000 1.073 182 K CA -0.215 56.050 56.287 -0.038 0.000 1.197 182 K CB -0.557 31.927 32.500 -0.026 0.000 0.955 182 K HN 0.353 nan 8.250 nan 0.000 0.473 183 N N 1.232 119.906 118.700 -0.043 0.000 2.264 183 N HA 0.266 5.005 4.740 -0.000 0.000 0.288 183 N C -2.953 172.522 175.510 -0.058 0.000 1.094 183 N CA -1.484 51.544 53.050 -0.036 0.000 0.817 183 N CB 2.654 41.123 38.487 -0.030 0.000 1.604 183 N HN -0.101 nan 8.380 nan 0.000 0.473 184 P HA 0.085 nan 4.420 nan 0.000 0.263 184 P C -0.453 176.783 177.300 -0.106 0.000 1.195 184 P CA 0.068 63.120 63.100 -0.080 0.000 0.762 184 P CB 0.317 31.978 31.700 -0.064 0.000 0.799 185 C N 4.757 123.975 119.300 -0.137 0.000 2.507 185 C HA 0.574 5.034 4.460 -0.000 0.000 0.319 185 C C 0.558 175.404 174.990 -0.239 0.000 1.208 185 C CA -0.505 58.411 59.018 -0.170 0.000 1.619 185 C CB 0.918 28.568 27.740 -0.150 0.000 2.230 185 C HN 0.486 nan 8.230 nan 0.000 0.492 186 I N 2.527 122.899 120.570 -0.330 0.000 2.362 186 I HA 0.335 4.504 4.170 -0.000 0.000 0.289 186 I C -0.839 174.966 176.117 -0.520 0.000 0.994 186 I CA -0.179 60.803 61.300 -0.529 0.000 1.158 186 I CB 1.035 38.526 38.000 -0.848 0.000 1.315 186 I HN 0.513 nan 8.210 nan 0.000 0.451 187 F N 7.620 127.206 119.950 -0.607 0.000 2.375 187 F HA 0.519 5.046 4.527 -0.000 0.000 0.361 187 F C -1.051 174.467 175.800 -0.469 0.000 1.117 187 F CA -0.726 56.991 58.000 -0.472 0.000 1.037 187 F CB 0.624 39.441 39.000 -0.305 0.000 1.192 187 F HN 0.141 nan 8.300 nan 0.000 0.452 188 F N 4.120 123.638 119.950 -0.720 0.000 2.405 188 F HA 0.338 4.865 4.527 -0.000 0.000 0.355 188 F C 0.139 175.430 175.800 -0.848 0.000 1.121 188 F CA -0.826 56.768 58.000 -0.677 0.000 1.112 188 F CB 0.986 39.450 39.000 -0.894 0.000 1.126 188 F HN 0.400 nan 8.300 nan 0.000 0.481 189 E N 5.276 125.281 120.200 -0.325 0.000 2.081 189 E HA 0.258 4.608 4.350 -0.000 0.000 0.276 189 E C -2.463 173.920 176.600 -0.362 0.000 0.950 189 E CA -2.127 54.032 56.400 -0.403 0.000 0.776 189 E CB 0.843 30.397 29.700 -0.244 0.000 1.094 189 E HN 0.243 nan 8.360 nan 0.000 0.402 190 P HA -0.103 nan 4.420 nan 0.000 0.258 190 P C 0.309 177.339 177.300 -0.451 0.000 1.214 190 P CA 0.267 63.315 63.100 -0.088 0.000 0.872 190 P CB 0.193 31.878 31.700 -0.025 0.000 0.890 191 K N 4.178 124.269 120.400 -0.515 0.000 2.209 191 K HA -0.130 4.189 4.320 -0.000 0.000 0.204 191 K C 1.569 177.992 176.600 -0.295 0.000 1.048 191 K CA 1.157 57.002 56.287 -0.736 0.000 0.940 191 K CB -0.575 31.555 32.500 -0.617 0.000 0.729 191 K HN 0.317 nan 8.250 nan 0.000 0.451 192 I N 1.149 121.621 120.570 -0.163 0.000 2.756 192 I HA -0.150 4.020 4.170 -0.000 0.000 0.262 192 I C 1.525 177.662 176.117 0.032 0.000 1.225 192 I CA 0.801 62.096 61.300 -0.008 0.000 1.472 192 I CB 0.180 38.184 38.000 0.006 0.000 1.094 192 I HN 0.230 nan 8.210 nan 0.000 0.454 193 L N -1.240 119.929 121.223 -0.089 0.000 2.477 193 L HA -0.057 4.283 4.340 -0.000 0.000 0.220 193 L C 2.097 178.983 176.870 0.026 0.000 1.106 193 L CA -0.028 54.774 54.840 -0.064 0.000 0.851 193 L CB -0.576 41.379 42.059 -0.173 0.000 0.994 193 L HN 0.140 nan 8.230 nan 0.000 0.462 194 Y N 0.946 121.262 120.300 0.027 0.000 2.132 194 Y HA -0.339 4.211 4.550 -0.000 0.000 0.280 194 Y C 2.781 178.810 175.900 0.215 0.000 1.193 194 Y CA 1.806 59.988 58.100 0.137 0.000 1.157 194 Y CB -0.342 38.223 38.460 0.175 0.000 0.966 194 Y HN 0.149 nan 8.280 nan 0.000 0.511 195 R N -1.155 119.560 120.500 0.359 0.000 2.446 195 R HA 0.367 4.707 4.340 -0.000 0.000 0.254 195 R C 1.713 178.086 176.300 0.123 0.000 0.918 195 R CA 0.655 56.912 56.100 0.262 0.000 1.069 195 R CB 0.219 30.711 30.300 0.320 0.000 1.194 195 R HN 0.175 nan 8.270 nan 0.000 0.534 196 A N 1.222 124.098 122.820 0.094 0.000 1.864 196 A HA 0.396 4.716 4.320 -0.000 0.000 0.213 196 A C 0.944 178.479 177.584 -0.081 0.000 1.266 196 A CA 0.544 52.609 52.037 0.047 0.000 0.612 196 A CB -0.654 18.429 19.000 0.138 0.000 0.940 196 A HN 0.315 nan 8.150 nan 0.000 0.463 197 A N 0.113 122.772 122.820 -0.268 0.000 2.537 197 A HA 0.490 4.810 4.320 -0.000 0.000 0.260 197 A C 0.227 177.536 177.584 -0.457 0.000 1.082 197 A CA 0.610 52.151 52.037 -0.826 0.000 0.765 197 A CB -0.880 17.395 19.000 -1.208 0.000 1.019 197 A HN 1.587 nan 8.150 nan 0.000 0.507 198 A N 3.576 126.254 122.820 -0.237 0.000 2.381 198 A HA 0.739 5.059 4.320 -0.000 0.000 0.299 198 A C -0.424 177.260 177.584 0.167 0.000 1.049 198 A CA -0.105 51.918 52.037 -0.024 0.000 0.715 198 A CB 1.027 20.027 19.000 -0.001 0.000 1.222 198 A HN 1.146 nan 8.150 nan 0.000 0.428 199 E N 1.509 121.798 120.200 0.148 0.000 2.449 199 E HA 0.429 4.779 4.350 -0.000 0.000 0.278 199 E C -1.323 175.356 176.600 0.132 0.000 1.059 199 E CA -1.007 55.508 56.400 0.192 0.000 0.854 199 E CB 0.604 30.494 29.700 0.317 0.000 1.465 199 E HN 0.308 nan 8.360 nan 0.000 0.462 200 E N 0.540 120.809 120.200 0.115 0.000 2.344 200 E HA 0.309 4.659 4.350 -0.000 0.000 0.270 200 E C -0.758 175.942 176.600 0.166 0.000 1.021 200 E CA -0.128 56.331 56.400 0.099 0.000 0.887 200 E CB 1.524 31.259 29.700 0.058 0.000 0.997 200 E HN 0.325 nan 8.360 nan 0.000 0.429 201 V N 5.847 125.849 119.914 0.147 0.000 2.569 201 V HA 0.221 4.341 4.120 -0.000 0.000 0.301 201 V C -2.360 173.801 176.094 0.111 0.000 1.044 201 V CA -2.150 60.259 62.300 0.180 0.000 0.874 201 V CB 2.151 34.060 31.823 0.144 0.000 1.002 201 V HN 0.483 nan 8.190 nan 0.000 0.424 202 P HA 0.047 nan 4.420 nan 0.000 0.264 202 P C 0.809 178.175 177.300 0.110 0.000 1.183 202 P CA 0.121 63.251 63.100 0.049 0.000 0.763 202 P CB 0.456 32.086 31.700 -0.116 0.000 0.807 203 I N 0.043 120.666 120.570 0.088 0.000 2.876 203 I HA 0.110 4.280 4.170 -0.000 0.000 0.264 203 I C 0.540 176.705 176.117 0.080 0.000 1.204 203 I CA 1.178 62.523 61.300 0.074 0.000 1.485 203 I CB -0.452 37.581 38.000 0.054 0.000 1.103 203 I HN 0.053 nan 8.210 nan 0.000 0.446 204 E N 2.835 123.097 120.200 0.104 0.000 2.250 204 E HA 0.430 4.779 4.350 -0.000 0.000 0.265 204 E C -2.405 174.283 176.600 0.146 0.000 1.033 204 E CA -2.645 53.816 56.400 0.102 0.000 0.888 204 E CB 0.104 29.865 29.700 0.101 0.000 1.151 204 E HN 0.076 nan 8.360 nan 0.000 0.412 205 P HA 0.071 nan 4.420 nan 0.000 0.271 205 P C -0.980 176.411 177.300 0.151 0.000 1.216 205 P CA 0.246 63.364 63.100 0.030 0.000 0.776 205 P CB 0.130 31.810 31.700 -0.033 0.000 0.881 206 Y N -0.465 119.779 120.300 -0.094 0.000 2.638 206 Y HA 0.644 5.194 4.550 -0.000 0.000 0.335 206 Y C -1.316 174.508 175.900 -0.127 0.000 1.155 206 Y CA -1.419 56.647 58.100 -0.057 0.000 1.046 206 Y CB 0.690 39.047 38.460 -0.173 0.000 1.303 206 Y HN 0.199 nan 8.280 nan 0.000 0.460 207 N N 0.560 119.268 118.700 0.015 0.000 2.265 207 N HA 0.722 5.462 4.740 -0.000 0.000 0.300 207 N C -1.753 173.775 175.510 0.029 0.000 1.148 207 N CA -0.686 52.303 53.050 -0.102 0.000 0.772 207 N CB 2.533 40.990 38.487 -0.050 0.000 1.434 207 N HN 0.683 nan 8.380 nan 0.000 0.481 208 I N 1.864 122.410 120.570 -0.040 0.000 2.436 208 I HA 0.409 4.578 4.170 -0.000 0.000 0.289 208 I C -2.212 173.916 176.117 0.019 0.000 1.010 208 I CA -2.149 59.179 61.300 0.047 0.000 1.098 208 I CB 2.332 40.359 38.000 0.045 0.000 1.266 208 I HN 0.299 nan 8.210 nan 0.000 0.434 209 P HA 0.191 nan 4.420 nan 0.000 0.271 209 P C -0.753 176.558 177.300 0.018 0.000 1.218 209 P CA -0.193 62.922 63.100 0.024 0.000 0.780 209 P CB 1.029 32.750 31.700 0.036 0.000 0.901 210 L N 1.355 122.578 121.223 -0.000 0.000 2.439 210 L HA 0.134 4.474 4.340 -0.000 0.000 0.261 210 L C 1.181 178.056 176.870 0.009 0.000 1.153 210 L CA -0.332 54.506 54.840 -0.004 0.000 0.808 210 L CB 0.000 42.045 42.059 -0.024 0.000 1.126 210 L HN 0.537 nan 8.230 nan 0.000 0.460 211 S N 0.129 115.838 115.700 0.016 0.000 3.476 211 S HA -0.154 4.316 4.470 -0.000 0.000 0.309 211 S C -0.171 174.455 174.600 0.043 0.000 1.222 211 S CA 0.640 58.859 58.200 0.033 0.000 0.922 211 S CB -1.124 62.085 63.200 0.015 0.000 1.023 211 S HN 0.646 nan 8.310 nan 0.000 0.591 212 Q N -0.048 119.783 119.800 0.052 0.000 2.309 212 Q HA 0.734 5.074 4.340 -0.000 0.000 0.270 212 Q C 0.038 176.089 176.000 0.085 0.000 1.023 212 Q CA 0.047 55.888 55.803 0.062 0.000 0.758 212 Q CB 1.967 30.739 28.738 0.056 0.000 1.247 212 Q HN 0.446 nan 8.270 nan 0.000 0.455 213 A N 2.316 125.199 122.820 0.104 0.000 2.296 213 A HA 0.439 4.759 4.320 -0.000 0.000 0.264 213 A C -0.179 177.467 177.584 0.104 0.000 1.097 213 A CA -0.201 51.910 52.037 0.124 0.000 0.811 213 A CB 0.596 19.691 19.000 0.159 0.000 1.072 213 A HN 0.710 nan 8.150 nan 0.000 0.495 214 E N 0.545 120.808 120.200 0.105 0.000 2.241 214 E HA 0.474 4.824 4.350 -0.000 0.000 0.263 214 E C -1.697 174.951 176.600 0.079 0.000 0.882 214 E CA -0.627 55.827 56.400 0.091 0.000 0.769 214 E CB 1.569 31.327 29.700 0.097 0.000 1.185 214 E HN 0.361 nan 8.360 nan 0.000 0.415 215 V N 7.396 127.350 119.914 0.067 0.000 2.397 215 V HA 0.061 4.181 4.120 -0.000 0.000 0.262 215 V C 1.284 177.404 176.094 0.043 0.000 1.047 215 V CA 0.170 62.502 62.300 0.054 0.000 1.003 215 V CB 0.098 31.949 31.823 0.045 0.000 1.037 215 V HN 0.712 nan 8.190 nan 0.000 0.480 216 I N 1.368 121.960 120.570 0.037 0.000 3.728 216 I HA 0.335 4.505 4.170 -0.000 0.000 0.307 216 I C 0.669 176.794 176.117 0.014 0.000 1.276 216 I CA 0.531 61.846 61.300 0.025 0.000 1.285 216 I CB 0.219 38.233 38.000 0.023 0.000 1.038 216 I HN 0.639 nan 8.210 nan 0.000 0.445 217 Q N 2.278 122.087 119.800 0.016 0.000 2.313 217 Q HA 0.288 4.628 4.340 -0.000 0.000 0.255 217 Q C -1.325 174.683 176.000 0.013 0.000 0.944 217 Q CA -0.456 55.353 55.803 0.009 0.000 0.881 217 Q CB 1.911 30.652 28.738 0.005 0.000 1.375 217 Q HN 0.388 nan 8.270 nan 0.000 0.422 218 E N 1.359 121.566 120.200 0.011 0.000 2.354 218 E HA 0.578 4.928 4.350 -0.000 0.000 0.269 218 E C -0.036 176.570 176.600 0.010 0.000 1.036 218 E CA -0.062 56.346 56.400 0.013 0.000 0.876 218 E CB 1.268 30.975 29.700 0.011 0.000 1.009 218 E HN 0.664 nan 8.360 nan 0.000 0.416 219 G N -0.236 108.571 108.800 0.012 0.000 2.687 219 G HA2 0.347 4.307 3.960 -0.000 0.000 0.291 219 G HA3 0.347 4.307 3.960 -0.000 0.000 0.291 219 G C -0.140 174.766 174.900 0.010 0.000 1.420 219 G CA -0.298 44.807 45.100 0.010 0.000 0.796 219 G HN 0.453 nan 8.290 nan 0.000 0.485 220 S N -1.933 113.772 115.700 0.008 0.000 2.728 220 S HA 0.201 4.671 4.470 -0.000 0.000 0.257 220 S C 0.247 174.850 174.600 0.005 0.000 1.060 220 S CA 0.361 58.565 58.200 0.007 0.000 1.126 220 S CB 0.701 63.904 63.200 0.006 0.000 1.099 220 S HN 0.329 nan 8.310 nan 0.000 0.617 221 D N 1.422 121.824 120.400 0.004 0.000 2.324 221 D HA 0.325 4.965 4.640 -0.000 0.000 0.212 221 D C 0.348 176.646 176.300 -0.004 0.000 0.984 221 D CA 0.711 54.712 54.000 0.001 0.000 0.885 221 D CB 0.937 41.737 40.800 0.001 0.000 0.996 221 D HN 0.324 nan 8.370 nan 0.000 0.505 222 V N -0.116 119.796 119.914 -0.003 0.000 3.120 222 V HA 0.354 4.474 4.120 -0.000 0.000 0.303 222 V C -0.569 175.525 176.094 0.000 0.000 1.238 222 V CA -0.845 61.450 62.300 -0.008 0.000 1.008 222 V CB 2.449 34.261 31.823 -0.018 0.000 1.064 222 V HN -0.205 nan 8.190 nan 0.000 0.434 223 T N 4.256 118.812 114.554 0.002 0.000 2.779 223 T HA 0.702 5.051 4.350 -0.000 0.000 0.280 223 T C -0.647 174.058 174.700 0.009 0.000 0.987 223 T CA -0.300 61.809 62.100 0.015 0.000 0.966 223 T CB 0.742 69.629 68.868 0.031 0.000 0.933 223 T HN 0.412 nan 8.240 nan 0.000 0.442 224 L N 3.539 124.769 121.223 0.011 0.000 2.313 224 L HA 0.746 5.086 4.340 -0.000 0.000 0.283 224 L C -0.678 176.204 176.870 0.020 0.000 1.013 224 L CA -1.112 53.727 54.840 -0.002 0.000 0.816 224 L CB 1.667 43.717 42.059 -0.015 0.000 1.236 224 L HN 0.301 nan 8.230 nan 0.000 0.419 225 V N 2.178 122.105 119.914 0.022 0.000 2.604 225 V HA 0.943 5.063 4.120 -0.000 0.000 0.305 225 V C -0.024 176.076 176.094 0.009 0.000 1.043 225 V CA -0.300 62.046 62.300 0.077 0.000 0.888 225 V CB 1.649 33.567 31.823 0.157 0.000 0.995 225 V HN 0.988 nan 8.190 nan 0.000 0.429 226 A N 3.652 126.495 122.820 0.037 0.000 2.493 226 A HA 1.022 5.342 4.320 -0.000 0.000 0.300 226 A C -2.231 175.412 177.584 0.098 0.000 1.152 226 A CA -0.495 51.417 52.037 -0.208 0.000 0.643 226 A CB 1.542 20.390 19.000 -0.254 0.000 1.316 226 A HN 1.486 nan 8.150 nan 0.000 0.469 227 W N -2.547 118.782 121.300 0.049 0.000 3.066 227 W HA 0.664 5.324 4.660 -0.000 0.000 0.330 227 W C 0.400 176.909 176.519 -0.016 0.000 1.253 227 W CA -0.382 56.954 57.345 -0.015 0.000 1.187 227 W CB 0.099 29.535 29.460 -0.041 0.000 1.434 227 W HN 2.414 nan 8.180 nan 0.000 0.572 228 G N 0.589 109.455 108.800 0.110 0.000 2.575 228 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.267 228 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.267 228 G C 0.678 175.589 174.900 0.019 0.000 1.264 228 G CA 1.029 46.143 45.100 0.023 0.000 0.935 228 G HN 1.197 nan 8.290 nan 0.000 0.568 229 T N 0.222 114.830 114.554 0.090 0.000 2.778 229 T HA -0.184 4.166 4.350 -0.000 0.000 0.269 229 T C 2.243 176.917 174.700 -0.044 0.000 1.050 229 T CA 2.313 64.394 62.100 -0.031 0.000 1.137 229 T CB -0.212 68.543 68.868 -0.189 0.000 0.860 229 T HN 0.659 nan 8.240 nan 0.000 0.468 230 Q N 0.716 120.503 119.800 -0.022 0.000 2.364 230 Q HA -0.027 4.313 4.340 -0.000 0.000 0.209 230 Q C 1.996 177.929 176.000 -0.111 0.000 0.977 230 Q CA 0.687 56.453 55.803 -0.063 0.000 0.885 230 Q CB -0.589 28.053 28.738 -0.160 0.000 0.941 230 Q HN 0.404 nan 8.270 nan 0.000 0.464 231 V N 0.171 119.975 119.914 -0.184 0.000 2.515 231 V HA -0.230 3.890 4.120 -0.000 0.000 0.250 231 V C 1.847 177.808 176.094 -0.223 0.000 1.058 231 V CA 1.782 63.952 62.300 -0.216 0.000 1.064 231 V CB -0.637 31.027 31.823 -0.265 0.000 0.675 231 V HN 0.517 nan 8.190 nan 0.000 0.461 232 H N -0.641 118.463 119.070 0.055 0.000 2.423 232 H HA -0.019 4.537 4.556 -0.000 0.000 0.297 232 H C 2.379 177.754 175.328 0.079 0.000 1.075 232 H CA 1.542 57.651 56.048 0.103 0.000 1.342 232 H CB -0.265 29.640 29.762 0.237 0.000 1.395 232 H HN 0.327 nan 8.280 nan 0.000 0.530 233 V N 2.246 122.243 119.914 0.140 0.000 2.307 233 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 233 V C 2.702 178.804 176.094 0.014 0.000 1.045 233 V CA 1.869 64.222 62.300 0.089 0.000 1.024 233 V CB -0.626 31.253 31.823 0.092 0.000 0.651 233 V HN 0.412 nan 8.190 nan 0.000 0.449 234 I N -1.287 119.274 120.570 -0.015 0.000 2.676 234 I HA -0.126 4.044 4.170 -0.000 0.000 0.259 234 I C 2.525 178.633 176.117 -0.015 0.000 1.194 234 I CA 1.457 62.740 61.300 -0.028 0.000 1.473 234 I CB -0.530 37.443 38.000 -0.046 0.000 1.096 234 I HN 0.089 nan 8.210 nan 0.000 0.443 235 R N 1.408 121.907 120.500 -0.001 0.000 2.073 235 R HA -0.196 4.144 4.340 -0.000 0.000 0.234 235 R C 2.393 178.690 176.300 -0.004 0.000 1.134 235 R CA 1.950 58.053 56.100 0.006 0.000 0.952 235 R CB -0.206 30.112 30.300 0.031 0.000 0.850 235 R HN 0.540 nan 8.270 nan 0.000 0.433 236 E N -0.459 119.737 120.200 -0.006 0.000 2.106 236 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 236 E C 1.794 178.350 176.600 -0.074 0.000 0.984 236 E CA 1.084 57.458 56.400 -0.045 0.000 0.806 236 E CB 0.203 29.869 29.700 -0.057 0.000 0.750 236 E HN 0.171 nan 8.360 nan 0.000 0.458 237 V N 1.073 120.952 119.914 -0.060 0.000 2.407 237 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 237 V C 2.351 178.456 176.094 0.019 0.000 1.055 237 V CA 1.740 64.022 62.300 -0.030 0.000 1.049 237 V CB -0.599 31.218 31.823 -0.011 0.000 0.662 237 V HN 0.420 nan 8.190 nan 0.000 0.455 238 A N -0.302 122.520 122.820 0.003 0.000 1.902 238 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 238 A C 2.589 180.180 177.584 0.011 0.000 1.181 238 A CA 2.242 54.286 52.037 0.011 0.000 0.623 238 A CB -0.779 18.223 19.000 0.002 0.000 0.818 238 A HN 0.569 nan 8.150 nan 0.000 0.443 239 S N -0.679 115.015 115.700 -0.010 0.000 2.368 239 S HA -0.183 4.287 4.470 -0.000 0.000 0.225 239 S C 2.108 176.695 174.600 -0.022 0.000 1.030 239 S CA 1.787 59.976 58.200 -0.019 0.000 0.999 239 S CB -0.486 62.693 63.200 -0.035 0.000 0.844 239 S HN 0.507 nan 8.310 nan 0.000 0.459 240 M N 1.180 120.752 119.600 -0.046 0.000 2.117 240 M HA 0.007 4.487 4.480 -0.000 0.000 0.262 240 M C 2.637 178.981 176.300 0.073 0.000 1.065 240 M CA 1.539 56.789 55.300 -0.084 0.000 1.114 240 M CB -0.633 31.809 32.600 -0.262 0.000 1.361 240 M HN 0.528 nan 8.290 nan 0.000 0.408 241 A N 0.459 123.378 122.820 0.165 0.000 1.908 241 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 241 A C 2.140 179.789 177.584 0.108 0.000 1.181 241 A CA 2.148 54.302 52.037 0.196 0.000 0.627 241 A CB -0.703 18.359 19.000 0.104 0.000 0.818 241 A HN 0.468 nan 8.150 nan 0.000 0.445 242 K N -0.681 119.755 120.400 0.059 0.000 2.002 242 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 242 K C 2.077 178.699 176.600 0.036 0.000 1.048 242 K CA 1.784 58.093 56.287 0.037 0.000 0.930 242 K CB -0.192 32.319 32.500 0.019 0.000 0.714 242 K HN 0.358 nan 8.250 nan 0.000 0.438 243 E N 0.635 120.851 120.200 0.026 0.000 2.077 243 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 243 E C 1.337 177.958 176.600 0.035 0.000 0.989 243 E CA 1.705 58.117 56.400 0.018 0.000 0.800 243 E CB 0.222 29.921 29.700 -0.002 0.000 0.746 243 E HN 0.274 nan 8.360 nan 0.000 0.452 244 K N -1.039 119.396 120.400 0.059 0.000 2.361 244 K HA 0.215 4.535 4.320 -0.000 0.000 0.194 244 K C 1.002 177.674 176.600 0.120 0.000 1.032 244 K CA 0.261 56.602 56.287 0.090 0.000 1.048 244 K CB 0.747 33.309 32.500 0.104 0.000 0.842 244 K HN 0.109 nan 8.250 nan 0.000 0.526 245 L N -0.975 120.316 121.223 0.114 0.000 3.217 245 L HA 0.281 4.621 4.340 -0.000 0.000 0.288 245 L C 0.774 177.675 176.870 0.052 0.000 1.202 245 L CA -0.050 54.843 54.840 0.088 0.000 1.027 245 L CB 0.993 43.107 42.059 0.092 0.000 1.427 245 L HN 0.275 nan 8.230 nan 0.000 0.600 246 G N 1.437 110.265 108.800 0.047 0.000 2.187 246 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.261 246 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.261 246 G C 0.239 175.155 174.900 0.026 0.000 1.000 246 G CA 0.386 45.504 45.100 0.031 0.000 0.718 246 G HN 0.149 nan 8.290 nan 0.000 0.519 247 V N 0.742 120.674 119.914 0.031 0.000 2.461 247 V HA 0.557 4.677 4.120 -0.000 0.000 0.275 247 V C 0.954 177.059 176.094 0.018 0.000 1.047 247 V CA 0.368 62.681 62.300 0.021 0.000 0.955 247 V CB 1.716 33.548 31.823 0.016 0.000 0.988 247 V HN 0.464 nan 8.190 nan 0.000 0.471 248 S N 4.922 120.629 115.700 0.012 0.000 2.416 248 S HA 0.282 4.752 4.470 -0.000 0.000 0.287 248 S C -0.245 174.360 174.600 0.008 0.000 1.139 248 S CA -0.566 57.640 58.200 0.010 0.000 1.058 248 S CB -0.234 62.971 63.200 0.008 0.000 0.967 248 S HN 0.818 nan 8.310 nan 0.000 0.495 249 C N 4.403 123.708 119.300 0.008 0.000 2.341 249 C HA 0.519 4.979 4.460 -0.000 0.000 0.338 249 C C 0.377 175.372 174.990 0.008 0.000 1.257 249 C CA -0.793 58.229 59.018 0.006 0.000 1.883 249 C CB 0.462 28.205 27.740 0.006 0.000 2.334 249 C HN 0.912 nan 8.230 nan 0.000 0.524 250 E N 1.817 122.023 120.200 0.010 0.000 2.073 250 E HA 0.472 4.821 4.350 -0.000 0.000 0.269 250 E C -1.186 175.426 176.600 0.020 0.000 0.917 250 E CA -0.226 56.184 56.400 0.016 0.000 0.757 250 E CB 0.715 30.427 29.700 0.021 0.000 1.111 250 E HN 0.539 nan 8.360 nan 0.000 0.410 251 V N 6.914 126.839 119.914 0.019 0.000 2.385 251 V HA 0.328 4.448 4.120 -0.000 0.000 0.269 251 V C 0.135 176.250 176.094 0.034 0.000 1.043 251 V CA -0.366 61.946 62.300 0.019 0.000 0.906 251 V CB 0.615 32.443 31.823 0.008 0.000 0.995 251 V HN 0.663 nan 8.190 nan 0.000 0.467 252 I N 3.744 124.344 120.570 0.051 0.000 2.433 252 I HA 0.416 4.586 4.170 -0.000 0.000 0.292 252 I C -0.636 175.542 176.117 0.102 0.000 1.001 252 I CA -0.580 60.768 61.300 0.080 0.000 1.119 252 I CB 2.130 40.194 38.000 0.107 0.000 1.289 252 I HN 0.469 nan 8.210 nan 0.000 0.438 253 D N 5.257 125.720 120.400 0.106 0.000 2.317 253 D HA 0.159 4.798 4.640 -0.000 0.000 0.234 253 D C 0.440 176.849 176.300 0.182 0.000 1.112 253 D CA -0.393 53.686 54.000 0.130 0.000 0.840 253 D CB 1.688 42.542 40.800 0.089 0.000 1.078 253 D HN 0.368 nan 8.370 nan 0.000 0.486 254 L N 5.452 126.841 121.223 0.276 0.000 2.056 254 L HA -0.022 4.318 4.340 -0.000 0.000 0.207 254 L C 1.829 178.778 176.870 0.132 0.000 1.078 254 L CA 1.538 56.528 54.840 0.249 0.000 0.749 254 L CB -0.236 42.013 42.059 0.317 0.000 0.901 254 L HN 0.646 nan 8.230 nan 0.000 0.433 255 R N -2.570 117.987 120.500 0.096 0.000 1.706 255 R HA -0.211 4.129 4.340 -0.000 0.000 0.091 255 R C 0.263 176.515 176.300 -0.080 0.000 0.932 255 R CA 1.895 58.004 56.100 0.015 0.000 1.944 255 R CB -2.436 27.895 30.300 0.053 0.000 0.506 255 R HN 0.416 nan 8.270 nan 0.000 0.707 256 T N 1.474 115.992 114.554 -0.060 0.000 2.772 256 T HA 0.394 4.744 4.350 -0.000 0.000 0.288 256 T C 1.237 175.828 174.700 -0.182 0.000 0.994 256 T CA -0.594 61.442 62.100 -0.107 0.000 0.951 256 T CB 1.579 70.433 68.868 -0.024 0.000 0.933 256 T HN 0.092 nan 8.240 nan 0.000 0.447 257 I N 3.193 123.524 120.570 -0.399 0.000 2.163 257 I HA 0.096 4.265 4.170 -0.000 0.000 0.240 257 I C 1.013 176.828 176.117 -0.503 0.000 1.081 257 I CA 1.472 62.317 61.300 -0.758 0.000 1.353 257 I CB -0.418 37.049 38.000 -0.888 0.000 1.054 257 I HN 0.619 nan 8.210 nan 0.000 0.407 258 I N -2.750 117.683 120.570 -0.228 0.000 2.692 258 I HA 0.446 4.615 4.170 -0.000 0.000 0.293 258 I C -3.074 173.044 176.117 0.002 0.000 1.200 258 I CA -2.105 59.193 61.300 -0.002 0.000 1.036 258 I CB 2.206 40.218 38.000 0.020 0.000 1.258 258 I HN -0.270 nan 8.210 nan 0.000 0.421 259 P HA 0.136 nan 4.420 nan 0.000 0.276 259 P C -1.002 176.409 177.300 0.186 0.000 1.230 259 P CA 0.000 63.174 63.100 0.123 0.000 0.776 259 P CB 0.304 32.032 31.700 0.047 0.000 0.888 260 W N 2.433 123.757 121.300 0.041 0.000 2.359 260 W HA 0.361 5.021 4.660 -0.000 0.000 0.344 260 W C -0.286 176.270 176.519 0.062 0.000 1.170 260 W CA -0.884 56.496 57.345 0.058 0.000 1.296 260 W CB -0.072 29.493 29.460 0.175 0.000 1.197 260 W HN 0.268 nan 8.180 nan 0.000 0.618 261 D N 1.966 122.474 120.400 0.181 0.000 2.541 261 D HA 0.092 4.732 4.640 -0.000 0.000 0.231 261 D C 1.254 177.471 176.300 -0.139 0.000 1.163 261 D CA 0.034 54.038 54.000 0.006 0.000 1.077 261 D CB 0.345 41.204 40.800 0.098 0.000 1.110 261 D HN 0.164 nan 8.370 nan 0.000 0.499 262 V N 2.694 122.256 119.914 -0.587 0.000 2.295 262 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 262 V C 1.825 177.758 176.094 -0.268 0.000 1.049 262 V CA 1.582 63.415 62.300 -0.778 0.000 1.024 262 V CB -0.317 30.989 31.823 -0.861 0.000 0.648 262 V HN 0.397 nan 8.190 nan 0.000 0.447 263 D N 0.155 120.445 120.400 -0.184 0.000 2.106 263 D HA -0.169 4.471 4.640 -0.000 0.000 0.191 263 D C 2.312 178.599 176.300 -0.023 0.000 0.997 263 D CA 2.103 56.054 54.000 -0.083 0.000 0.834 263 D CB -0.672 40.090 40.800 -0.064 0.000 0.956 263 D HN 0.377 nan 8.370 nan 0.000 0.448 264 T N 1.171 115.727 114.554 0.004 0.000 2.720 264 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 264 T C 1.906 176.650 174.700 0.073 0.000 1.037 264 T CA 0.672 62.799 62.100 0.044 0.000 1.144 264 T CB -0.099 68.810 68.868 0.067 0.000 0.864 264 T HN 0.080 nan 8.240 nan 0.000 0.444 265 I N 0.962 121.599 120.570 0.112 0.000 2.252 265 I HA -0.113 4.056 4.170 -0.000 0.000 0.245 265 I C 2.756 178.937 176.117 0.107 0.000 1.102 265 I CA 0.713 62.107 61.300 0.157 0.000 1.385 265 I CB -1.696 36.487 38.000 0.304 0.000 1.064 265 I HN 0.344 nan 8.210 nan 0.000 0.414 266 C N 0.893 120.237 119.300 0.073 0.000 2.432 266 C HA -0.169 4.291 4.460 -0.000 0.000 0.277 266 C C 2.931 177.944 174.990 0.039 0.000 1.249 266 C CA 0.904 59.953 59.018 0.051 0.000 1.725 266 C CB -0.900 26.852 27.740 0.020 0.000 2.028 266 C HN 0.503 nan 8.230 nan 0.000 0.477 267 K N 0.932 121.350 120.400 0.029 0.000 2.074 267 K HA -0.211 4.109 4.320 -0.000 0.000 0.209 267 K C 2.243 178.862 176.600 0.031 0.000 1.048 267 K CA 1.966 58.267 56.287 0.025 0.000 0.926 267 K CB -0.349 32.163 32.500 0.020 0.000 0.713 267 K HN 0.449 nan 8.250 nan 0.000 0.444 268 S N -0.164 115.560 115.700 0.042 0.000 2.368 268 S HA -0.083 4.387 4.470 -0.000 0.000 0.224 268 S C 1.848 176.470 174.600 0.036 0.000 1.029 268 S CA 1.296 59.520 58.200 0.041 0.000 0.988 268 S CB -0.121 63.111 63.200 0.054 0.000 0.838 268 S HN 0.235 nan 8.310 nan 0.000 0.462 269 V N 1.733 121.673 119.914 0.042 0.000 2.809 269 V HA -0.005 4.114 4.120 -0.000 0.000 0.256 269 V C 2.168 178.276 176.094 0.022 0.000 1.080 269 V CA 1.250 63.569 62.300 0.033 0.000 1.102 269 V CB -0.592 31.257 31.823 0.043 0.000 0.705 269 V HN 0.501 nan 8.190 nan 0.000 0.475 270 I N -0.017 120.568 120.570 0.025 0.000 2.315 270 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 270 I C 2.534 178.659 176.117 0.014 0.000 1.117 270 I CA 1.652 62.963 61.300 0.019 0.000 1.404 270 I CB -0.244 37.769 38.000 0.021 0.000 1.071 270 I HN 0.272 nan 8.210 nan 0.000 0.419 271 K N 0.568 120.977 120.400 0.015 0.000 2.021 271 K HA -0.159 4.160 4.320 -0.000 0.000 0.205 271 K C 2.216 178.822 176.600 0.009 0.000 1.047 271 K CA 2.007 58.301 56.287 0.012 0.000 0.943 271 K CB -0.109 32.400 32.500 0.014 0.000 0.725 271 K HN 0.360 nan 8.250 nan 0.000 0.439 272 T N -3.035 111.525 114.554 0.010 0.000 2.857 272 T HA 0.075 4.425 4.350 -0.000 0.000 0.266 272 T C 1.593 176.292 174.700 -0.001 0.000 1.048 272 T CA 1.201 63.304 62.100 0.005 0.000 1.139 272 T CB -0.374 68.498 68.868 0.006 0.000 0.874 272 T HN 0.478 nan 8.240 nan 0.000 0.455 273 G N 1.420 110.219 108.800 -0.002 0.000 2.179 273 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 273 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 273 G C 0.175 175.061 174.900 -0.024 0.000 0.977 273 G CA 0.203 45.295 45.100 -0.013 0.000 0.641 273 G HN 0.790 nan 8.290 nan 0.000 0.533 274 R N -1.032 119.456 120.500 -0.019 0.000 2.673 274 R HA 0.742 5.081 4.340 -0.000 0.000 0.281 274 R C -1.392 174.894 176.300 -0.024 0.000 0.991 274 R CA -0.868 55.213 56.100 -0.032 0.000 0.896 274 R CB 2.100 32.381 30.300 -0.031 0.000 1.201 274 R HN 0.312 nan 8.270 nan 0.000 0.457 275 L N 3.183 124.384 121.223 -0.036 0.000 2.436 275 L HA 0.597 4.936 4.340 -0.000 0.000 0.268 275 L C -1.935 174.909 176.870 -0.044 0.000 0.974 275 L CA -0.584 54.242 54.840 -0.024 0.000 0.826 275 L CB 2.059 44.116 42.059 -0.003 0.000 1.291 275 L HN 0.664 nan 8.230 nan 0.000 0.406 276 L N 5.721 126.920 121.223 -0.040 0.000 2.381 276 L HA 0.694 5.034 4.340 -0.000 0.000 0.274 276 L C -1.445 175.389 176.870 -0.060 0.000 0.988 276 L CA -0.330 54.472 54.840 -0.063 0.000 0.824 276 L CB 1.496 43.513 42.059 -0.071 0.000 1.263 276 L HN 0.672 nan 8.230 nan 0.000 0.410 277 I N 3.728 124.248 120.570 -0.082 0.000 2.404 277 I HA 0.482 4.652 4.170 -0.000 0.000 0.293 277 I C -0.216 175.786 176.117 -0.193 0.000 0.992 277 I CA -0.302 60.946 61.300 -0.088 0.000 1.149 277 I CB 2.011 39.988 38.000 -0.039 0.000 1.315 277 I HN 0.509 nan 8.210 nan 0.000 0.446 278 S N 4.189 119.732 115.700 -0.261 0.000 2.538 278 S HA 0.759 5.229 4.470 -0.000 0.000 0.288 278 S C -1.300 173.008 174.600 -0.486 0.000 1.108 278 S CA -0.506 57.483 58.200 -0.353 0.000 0.971 278 S CB 0.810 63.860 63.200 -0.249 0.000 1.041 278 S HN 0.781 nan 8.310 nan 0.000 0.483 279 H N 0.440 119.280 119.070 -0.383 0.000 3.079 279 H HA 0.489 5.045 4.556 -0.000 0.000 0.356 279 H C 0.199 175.401 175.328 -0.210 0.000 1.221 279 H CA -0.725 55.074 56.048 -0.415 0.000 1.185 279 H CB 0.220 29.741 29.762 -0.402 0.000 1.882 279 H HN 0.464 nan 8.280 nan 0.000 0.543 280 E N 1.490 121.720 120.200 0.049 0.000 2.110 280 E HA -0.027 4.323 4.350 -0.000 0.000 0.193 280 E C 0.815 177.529 176.600 0.190 0.000 0.988 280 E CA 1.164 57.593 56.400 0.049 0.000 0.804 280 E CB 0.053 29.711 29.700 -0.070 0.000 0.745 280 E HN 0.687 nan 8.360 nan 0.000 0.458 281 A N 2.177 125.132 122.820 0.226 0.000 2.448 281 A HA 0.120 4.440 4.320 -0.000 0.000 0.239 281 A C -2.265 175.494 177.584 0.291 0.000 1.080 281 A CA -1.043 51.099 52.037 0.175 0.000 0.779 281 A CB -0.250 18.724 19.000 -0.044 0.000 1.026 281 A HN -0.112 nan 8.150 nan 0.000 0.499 282 P HA 0.010 nan 4.420 nan 0.000 0.265 282 P C 0.946 178.356 177.300 0.183 0.000 1.187 282 P CA -0.211 62.991 63.100 0.171 0.000 0.766 282 P CB 0.396 32.178 31.700 0.137 0.000 0.820 283 L N 3.560 124.835 121.223 0.088 0.000 1.989 283 L HA -0.073 4.267 4.340 -0.000 0.000 0.211 283 L C 0.619 177.528 176.870 0.065 0.000 1.071 283 L CA 2.115 56.986 54.840 0.053 0.000 0.749 283 L CB -1.384 40.661 42.059 -0.023 0.000 0.890 283 L HN 0.251 nan 8.230 nan 0.000 0.431 284 T N 0.928 115.505 114.554 0.038 0.000 2.784 284 T HA 0.397 4.746 4.350 -0.000 0.000 0.291 284 T C 0.976 175.672 174.700 -0.006 0.000 0.942 284 T CA 0.647 62.756 62.100 0.015 0.000 1.161 284 T CB -0.027 68.848 68.868 0.011 0.000 0.885 284 T HN 0.752 nan 8.240 nan 0.000 0.534 285 G N 3.114 111.905 108.800 -0.014 0.000 2.179 285 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.260 285 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.260 285 G C 0.570 175.442 174.900 -0.045 0.000 0.977 285 G CA -0.119 44.951 45.100 -0.050 0.000 0.641 285 G HN 1.117 nan 8.290 nan 0.000 0.533 286 G N -1.048 107.773 108.800 0.034 0.000 2.667 286 G HA2 0.427 4.387 3.960 -0.000 0.000 0.250 286 G HA3 0.427 4.387 3.960 -0.000 0.000 0.250 286 G C 0.670 175.659 174.900 0.148 0.000 1.212 286 G CA 0.227 45.364 45.100 0.062 0.000 0.874 286 G HN 0.447 nan 8.290 nan 0.000 0.561 287 F N 1.643 121.568 119.950 -0.042 0.000 2.333 287 F HA -0.022 4.505 4.527 -0.000 0.000 0.300 287 F C 2.610 178.463 175.800 0.089 0.000 1.083 287 F CA 1.121 59.106 58.000 -0.025 0.000 1.395 287 F CB -0.127 38.774 39.000 -0.166 0.000 1.056 287 F HN 0.399 nan 8.300 nan 0.000 0.529 288 A N -1.029 121.981 122.820 0.318 0.000 2.024 288 A HA -0.177 4.142 4.320 -0.000 0.000 0.220 288 A C 2.436 179.952 177.584 -0.113 0.000 1.164 288 A CA 1.903 54.012 52.037 0.120 0.000 0.643 288 A CB -1.045 18.022 19.000 0.111 0.000 0.806 288 A HN 0.370 nan 8.150 nan 0.000 0.451 289 S N -0.656 114.989 115.700 -0.091 0.000 2.356 289 S HA -0.149 4.321 4.470 -0.000 0.000 0.223 289 S C 2.013 176.492 174.600 -0.201 0.000 1.032 289 S CA 1.556 59.689 58.200 -0.111 0.000 1.005 289 S CB -0.244 62.919 63.200 -0.062 0.000 0.867 289 S HN 0.736 nan 8.310 nan 0.000 0.449 290 E N 1.622 121.596 120.200 -0.376 0.000 2.051 290 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 290 E C 1.793 178.117 176.600 -0.459 0.000 0.991 290 E CA 1.238 57.380 56.400 -0.431 0.000 0.799 290 E CB -0.460 28.822 29.700 -0.696 0.000 0.748 290 E HN 0.532 nan 8.360 nan 0.000 0.449 291 I N -0.015 120.076 120.570 -0.797 0.000 2.226 291 I HA -0.268 3.901 4.170 -0.000 0.000 0.245 291 I C 2.555 178.597 176.117 -0.124 0.000 1.100 291 I CA 1.307 62.240 61.300 -0.611 0.000 1.374 291 I CB -0.482 37.144 38.000 -0.624 0.000 1.057 291 I HN 0.158 nan 8.210 nan 0.000 0.413 292 S N 0.698 116.322 115.700 -0.127 0.000 2.348 292 S HA -0.203 4.267 4.470 -0.000 0.000 0.221 292 S C 2.308 176.912 174.600 0.006 0.000 1.033 292 S CA 2.109 60.285 58.200 -0.040 0.000 1.010 292 S CB -0.373 62.793 63.200 -0.057 0.000 0.891 292 S HN 0.596 nan 8.310 nan 0.000 0.442 293 S N 0.177 115.873 115.700 -0.007 0.000 2.399 293 S HA -0.094 4.376 4.470 -0.000 0.000 0.231 293 S C 1.913 176.557 174.600 0.073 0.000 1.022 293 S CA 1.694 59.911 58.200 0.028 0.000 0.983 293 S CB -1.358 61.850 63.200 0.013 0.000 0.803 293 S HN 0.586 nan 8.310 nan 0.000 0.480 294 T N 2.227 116.851 114.554 0.117 0.000 2.737 294 T HA 0.021 4.371 4.350 -0.000 0.000 0.265 294 T C 1.919 176.714 174.700 0.158 0.000 1.038 294 T CA 1.317 63.528 62.100 0.184 0.000 1.144 294 T CB -0.569 68.536 68.868 0.395 0.000 0.866 294 T HN 0.278 nan 8.240 nan 0.000 0.434 295 V N 1.849 121.866 119.914 0.171 0.000 2.343 295 V HA -0.175 3.945 4.120 -0.000 0.000 0.247 295 V C 2.758 178.918 176.094 0.110 0.000 1.051 295 V CA 1.566 63.947 62.300 0.135 0.000 1.036 295 V CB -0.626 31.270 31.823 0.122 0.000 0.654 295 V HN 0.457 nan 8.190 nan 0.000 0.451 296 Q N 0.108 119.971 119.800 0.106 0.000 2.181 296 Q HA -0.251 4.089 4.340 -0.000 0.000 0.205 296 Q C 2.089 178.189 176.000 0.167 0.000 0.980 296 Q CA 1.979 57.866 55.803 0.141 0.000 0.862 296 Q CB -0.020 28.789 28.738 0.119 0.000 0.905 296 Q HN 0.764 nan 8.270 nan 0.000 0.429 297 E N -0.480 119.785 120.200 0.107 0.000 2.230 297 E HA -0.097 4.252 4.350 -0.000 0.000 0.192 297 E C 1.602 178.245 176.600 0.072 0.000 0.987 297 E CA 0.567 57.008 56.400 0.068 0.000 0.841 297 E CB 0.277 30.003 29.700 0.043 0.000 0.783 297 E HN 0.246 nan 8.360 nan 0.000 0.481 298 E N -0.590 119.658 120.200 0.081 0.000 2.364 298 E HA 0.040 4.390 4.350 -0.000 0.000 0.196 298 E C 0.846 177.495 176.600 0.082 0.000 0.990 298 E CA 0.388 56.827 56.400 0.064 0.000 0.886 298 E CB 0.528 30.252 29.700 0.040 0.000 0.866 298 E HN 0.188 nan 8.360 nan 0.000 0.493 299 C N 1.028 120.391 119.300 0.105 0.000 2.849 299 C HA 0.316 4.776 4.460 -0.000 0.000 0.271 299 C C 1.669 176.732 174.990 0.120 0.000 1.519 299 C CA -1.160 57.914 59.018 0.093 0.000 1.783 299 C CB -1.853 25.923 27.740 0.061 0.000 2.869 299 C HN 0.234 nan 8.230 nan 0.000 0.527 300 F N 2.246 122.202 119.950 0.010 0.000 2.063 300 F HA -0.206 4.321 4.527 -0.000 0.000 0.298 300 F C 1.899 177.703 175.800 0.008 0.000 1.109 300 F CA 1.918 59.922 58.000 0.007 0.000 1.212 300 F CB -0.130 38.875 39.000 0.008 0.000 0.973 300 F HN 0.217 nan 8.300 nan 0.000 0.480 301 L N -0.229 121.061 121.223 0.112 0.000 2.362 301 L HA -0.161 4.179 4.340 -0.000 0.000 0.219 301 L C 1.311 178.149 176.870 -0.053 0.000 1.134 301 L CA 1.305 56.145 54.840 0.000 0.000 0.807 301 L CB -0.720 41.392 42.059 0.088 0.000 0.927 301 L HN 0.216 nan 8.230 nan 0.000 0.447 302 N N -0.700 117.980 118.700 -0.034 0.000 2.356 302 N HA 0.132 4.872 4.740 -0.000 0.000 0.178 302 N C 0.179 175.654 175.510 -0.059 0.000 1.075 302 N CA -0.035 52.995 53.050 -0.033 0.000 0.889 302 N CB 0.210 38.695 38.487 -0.003 0.000 0.999 302 N HN 0.131 nan 8.380 nan 0.000 0.464 303 L N 1.564 122.728 121.223 -0.098 0.000 2.477 303 L HA 0.034 4.374 4.340 -0.000 0.000 0.272 303 L C 0.901 177.696 176.870 -0.125 0.000 1.157 303 L CA 0.343 55.116 54.840 -0.111 0.000 0.889 303 L CB 0.673 42.652 42.059 -0.133 0.000 1.158 303 L HN 0.236 nan 8.230 nan 0.000 0.473 304 E N 2.503 122.655 120.200 -0.080 0.000 2.452 304 E HA 0.249 4.599 4.350 -0.000 0.000 0.197 304 E C 0.101 176.683 176.600 -0.030 0.000 1.022 304 E CA 0.019 56.394 56.400 -0.041 0.000 0.890 304 E CB 0.690 30.385 29.700 -0.008 0.000 0.918 304 E HN 0.710 nan 8.360 nan 0.000 0.496 305 A N 1.678 124.416 122.820 -0.137 0.000 2.609 305 A HA 0.484 4.804 4.320 -0.000 0.000 0.291 305 A C -2.718 174.640 177.584 -0.376 0.000 1.096 305 A CA -1.421 50.402 52.037 -0.356 0.000 0.684 305 A CB 0.825 19.662 19.000 -0.271 0.000 1.282 305 A HN -0.156 nan 8.150 nan 0.000 0.412 306 P HA 0.264 nan 4.420 nan 0.000 0.269 306 P C -0.439 176.735 177.300 -0.211 0.000 1.209 306 P CA 0.262 63.174 63.100 -0.313 0.000 0.776 306 P CB 0.317 31.821 31.700 -0.327 0.000 0.876 307 I N 1.214 121.704 120.570 -0.132 0.000 2.648 307 I HA 0.005 4.175 4.170 -0.000 0.000 0.284 307 I C 1.267 177.324 176.117 -0.101 0.000 1.153 307 I CA 0.474 61.717 61.300 -0.095 0.000 1.426 307 I CB 0.338 38.304 38.000 -0.057 0.000 1.381 307 I HN 0.338 nan 8.210 nan 0.000 0.571 308 S N 6.729 122.371 115.700 -0.097 0.000 2.475 308 S HA 0.522 4.992 4.470 -0.000 0.000 0.298 308 S C -0.422 174.113 174.600 -0.108 0.000 1.119 308 S CA -0.812 57.327 58.200 -0.101 0.000 1.085 308 S CB 0.610 63.749 63.200 -0.100 0.000 1.028 308 S HN 0.523 nan 8.310 nan 0.000 0.489 309 R N 3.208 123.636 120.500 -0.121 0.000 2.388 309 R HA 0.479 4.819 4.340 -0.000 0.000 0.314 309 R C -1.465 174.717 176.300 -0.198 0.000 0.959 309 R CA -0.642 55.358 56.100 -0.166 0.000 0.851 309 R CB 1.772 31.979 30.300 -0.156 0.000 1.168 309 R HN 0.421 nan 8.270 nan 0.000 0.472 310 V N 4.113 123.883 119.914 -0.240 0.000 2.294 310 V HA 0.312 4.432 4.120 -0.000 0.000 0.272 310 V C -0.038 175.841 176.094 -0.358 0.000 1.027 310 V CA -0.480 61.673 62.300 -0.246 0.000 0.823 310 V CB 0.670 32.381 31.823 -0.186 0.000 1.030 310 V HN 0.876 nan 8.190 nan 0.000 0.457 311 C N 2.584 121.647 119.300 -0.394 0.000 3.028 311 C HA 0.873 5.333 4.460 -0.000 0.000 0.338 311 C C 1.136 175.829 174.990 -0.496 0.000 1.366 311 C CA -0.947 57.801 59.018 -0.451 0.000 1.610 311 C CB 1.516 28.964 27.740 -0.487 0.000 2.063 311 C HN 0.878 nan 8.230 nan 0.000 0.463 312 G N -0.413 108.149 108.800 -0.397 0.000 2.594 312 G HA2 0.430 4.390 3.960 -0.000 0.000 0.243 312 G HA3 0.430 4.390 3.960 -0.000 0.000 0.243 312 G C -0.937 173.573 174.900 -0.651 0.000 1.229 312 G CA 0.135 44.760 45.100 -0.790 0.000 0.843 312 G HN 0.534 nan 8.290 nan 0.000 0.578 313 Y N -0.579 119.328 120.300 -0.655 0.000 2.330 313 Y HA 0.091 4.641 4.550 -0.000 0.000 0.341 313 Y C 1.153 177.099 175.900 0.078 0.000 1.278 313 Y CA -0.487 57.508 58.100 -0.176 0.000 1.453 313 Y CB 0.581 38.968 38.460 -0.122 0.000 1.342 313 Y HN 0.342 nan 8.280 nan 0.000 0.590 314 D N 1.388 121.922 120.400 0.223 0.000 2.767 314 D HA 0.075 4.715 4.640 -0.000 0.000 0.231 314 D C 0.026 176.412 176.300 0.142 0.000 1.105 314 D CA 0.261 54.350 54.000 0.149 0.000 1.024 314 D CB -0.591 40.261 40.800 0.086 0.000 1.123 314 D HN 0.626 nan 8.370 nan 0.000 0.470 315 T N -2.849 111.824 114.554 0.198 0.000 2.816 315 T HA 0.620 4.970 4.350 -0.000 0.000 0.299 315 T C -2.882 171.848 174.700 0.050 0.000 1.230 315 T CA -1.875 60.294 62.100 0.116 0.000 1.007 315 T CB 1.890 70.832 68.868 0.124 0.000 1.289 315 T HN -0.261 nan 8.240 nan 0.000 0.508 316 P HA 0.377 nan 4.420 nan 0.000 0.273 316 P C -1.105 176.068 177.300 -0.210 0.000 1.250 316 P CA -0.614 62.441 63.100 -0.075 0.000 0.793 316 P CB 0.166 31.824 31.700 -0.069 0.000 1.011 317 F N 3.395 123.133 119.950 -0.354 0.000 2.466 317 F HA 0.255 4.781 4.527 -0.000 0.000 0.363 317 F C -1.925 173.696 175.800 -0.298 0.000 1.109 317 F CA -2.299 55.394 58.000 -0.512 0.000 1.161 317 F CB 0.171 38.910 39.000 -0.434 0.000 1.117 317 F HN 0.157 nan 8.300 nan 0.000 0.539 318 P HA 0.045 nan 4.420 nan 0.000 0.277 318 P C 0.096 177.498 177.300 0.171 0.000 1.240 318 P CA -0.011 63.111 63.100 0.035 0.000 0.798 318 P CB 1.166 32.972 31.700 0.176 0.000 0.979 319 H N 1.815 120.913 119.070 0.047 0.000 2.290 319 H HA -0.049 4.507 4.556 -0.000 0.000 0.306 319 H C 1.385 176.692 175.328 -0.034 0.000 1.049 319 H CA 0.924 56.992 56.048 0.032 0.000 1.288 319 H CB -0.127 29.634 29.762 -0.001 0.000 1.406 319 H HN 0.177 nan 8.280 nan 0.000 0.515 320 I N 0.846 121.083 120.570 -0.555 0.000 2.614 320 I HA -0.182 3.988 4.170 -0.000 0.000 0.258 320 I C 0.932 176.795 176.117 -0.422 0.000 1.189 320 I CA 0.869 61.769 61.300 -0.667 0.000 1.462 320 I CB -0.342 37.242 38.000 -0.693 0.000 1.092 320 I HN 0.228 nan 8.210 nan 0.000 0.442 321 F N -0.197 119.795 119.950 0.069 0.000 2.732 321 F HA 0.173 4.700 4.527 -0.000 0.000 0.303 321 F C 2.084 177.980 175.800 0.160 0.000 1.110 321 F CA -0.010 58.114 58.000 0.206 0.000 1.355 321 F CB -1.015 38.100 39.000 0.193 0.000 1.081 321 F HN 0.123 nan 8.300 nan 0.000 0.565 322 E N 1.909 122.208 120.200 0.165 0.000 2.065 322 E HA -0.237 4.112 4.350 -0.000 0.000 0.201 322 E C -0.655 176.001 176.600 0.092 0.000 1.016 322 E CA 1.949 58.421 56.400 0.119 0.000 0.818 322 E CB -0.908 28.910 29.700 0.196 0.000 0.749 322 E HN 0.184 nan 8.360 nan 0.000 0.453 323 P HA -0.164 nan 4.420 nan 0.000 0.218 323 P C 0.436 177.580 177.300 -0.261 0.000 1.146 323 P CA 1.331 64.300 63.100 -0.218 0.000 0.820 323 P CB -0.081 31.360 31.700 -0.431 0.000 0.778 324 F N -4.360 115.680 119.950 0.151 0.000 2.746 324 F HA 0.131 4.658 4.527 -0.000 0.000 0.297 324 F C 2.134 178.044 175.800 0.185 0.000 1.113 324 F CA 0.065 58.157 58.000 0.152 0.000 1.367 324 F CB -0.772 38.318 39.000 0.150 0.000 1.111 324 F HN -0.106 nan 8.300 nan 0.000 0.590 325 Y N 1.735 122.135 120.300 0.166 0.000 2.262 325 Y HA 0.163 4.713 4.550 -0.000 0.000 0.295 325 Y C 1.253 177.013 175.900 -0.233 0.000 1.121 325 Y CA -0.183 57.913 58.100 -0.007 0.000 1.144 325 Y CB -0.135 38.174 38.460 -0.253 0.000 1.043 325 Y HN -0.053 nan 8.280 nan 0.000 0.528 326 I N 1.756 122.255 120.570 -0.119 0.000 2.892 326 I HA 0.166 4.336 4.170 -0.000 0.000 0.287 326 I C -2.160 173.786 176.117 -0.285 0.000 1.205 326 I CA -1.854 59.330 61.300 -0.194 0.000 1.409 326 I CB 0.398 38.327 38.000 -0.120 0.000 1.367 326 I HN 0.096 nan 8.210 nan 0.000 0.597 327 P HA 0.140 nan 4.420 nan 0.000 0.225 327 P C -1.013 176.220 177.300 -0.111 0.000 1.830 327 P CA -0.282 62.672 63.100 -0.243 0.000 1.051 327 P CB -0.384 31.145 31.700 -0.286 0.000 1.929 328 D N 1.225 121.598 120.400 -0.045 0.000 2.372 328 D HA -0.081 4.559 4.640 -0.000 0.000 0.243 328 D C 1.576 177.881 176.300 0.009 0.000 1.297 328 D CA -0.385 53.637 54.000 0.038 0.000 0.958 328 D CB 0.770 41.636 40.800 0.110 0.000 1.114 328 D HN 0.163 nan 8.370 nan 0.000 0.496 329 K N -0.734 119.636 120.400 -0.051 0.000 2.147 329 K HA -0.171 4.149 4.320 -0.000 0.000 0.205 329 K C 1.819 178.264 176.600 -0.258 0.000 1.049 329 K CA 1.009 57.175 56.287 -0.203 0.000 0.936 329 K CB -0.499 31.788 32.500 -0.355 0.000 0.722 329 K HN 0.579 nan 8.250 nan 0.000 0.446 330 W N 1.882 123.227 121.300 0.076 0.000 2.418 330 W HA 0.053 4.713 4.660 -0.000 0.000 0.292 330 W C 2.233 178.823 176.519 0.119 0.000 1.213 330 W CA 0.620 58.027 57.345 0.102 0.000 1.283 330 W CB 0.107 29.606 29.460 0.065 0.000 1.119 330 W HN 0.006 nan 8.180 nan 0.000 0.542 331 K N -0.652 119.882 120.400 0.225 0.000 2.057 331 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 331 K C 1.883 178.516 176.600 0.055 0.000 1.050 331 K CA 1.604 57.964 56.287 0.120 0.000 0.935 331 K CB -0.660 31.861 32.500 0.035 0.000 0.715 331 K HN 0.140 nan 8.250 nan 0.000 0.439 332 C N -0.025 119.287 119.300 0.019 0.000 2.440 332 C HA -0.109 4.351 4.460 -0.000 0.000 0.278 332 C C 2.488 177.480 174.990 0.003 0.000 1.295 332 C CA 0.179 59.184 59.018 -0.022 0.000 1.738 332 C CB -0.789 26.924 27.740 -0.045 0.000 1.987 332 C HN 0.466 nan 8.230 nan 0.000 0.492 333 Y N 2.284 122.552 120.300 -0.053 0.000 2.145 333 Y HA -0.206 4.344 4.550 -0.000 0.000 0.286 333 Y C 2.126 178.039 175.900 0.021 0.000 1.145 333 Y CA 2.283 60.361 58.100 -0.036 0.000 1.148 333 Y CB -0.677 37.742 38.460 -0.069 0.000 0.981 333 Y HN 0.344 nan 8.280 nan 0.000 0.507 334 D N -0.217 120.207 120.400 0.041 0.000 2.123 334 D HA -0.215 4.425 4.640 -0.000 0.000 0.196 334 D C 2.206 178.443 176.300 -0.105 0.000 0.992 334 D CA 1.697 55.685 54.000 -0.021 0.000 0.833 334 D CB -0.382 40.492 40.800 0.124 0.000 0.954 334 D HN 0.455 nan 8.370 nan 0.000 0.455 335 A N -0.092 122.683 122.820 -0.075 0.000 1.902 335 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 335 A C 2.081 179.593 177.584 -0.120 0.000 1.181 335 A CA 1.215 53.203 52.037 -0.081 0.000 0.623 335 A CB -0.826 18.130 19.000 -0.073 0.000 0.818 335 A HN 0.379 nan 8.150 nan 0.000 0.443 336 L N 0.172 121.295 121.223 -0.167 0.000 2.017 336 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 336 L C 2.381 179.122 176.870 -0.214 0.000 1.073 336 L CA 2.452 57.184 54.840 -0.179 0.000 0.745 336 L CB -0.940 41.001 42.059 -0.196 0.000 0.894 336 L HN 0.511 nan 8.230 nan 0.000 0.432 337 R N -0.185 120.103 120.500 -0.353 0.000 2.097 337 R HA -0.221 4.119 4.340 -0.000 0.000 0.236 337 R C 2.323 178.545 176.300 -0.130 0.000 1.135 337 R CA 2.224 58.144 56.100 -0.301 0.000 0.934 337 R CB -0.232 29.836 30.300 -0.386 0.000 0.846 337 R HN 0.381 nan 8.270 nan 0.000 0.431 338 K N 0.066 120.410 120.400 -0.094 0.000 2.103 338 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 338 K C 2.180 178.787 176.600 0.011 0.000 1.048 338 K CA 1.905 58.178 56.287 -0.024 0.000 0.930 338 K CB -0.214 32.281 32.500 -0.010 0.000 0.716 338 K HN 0.341 nan 8.250 nan 0.000 0.444 339 M N 0.735 120.319 119.600 -0.026 0.000 2.132 339 M HA -0.126 4.354 4.480 -0.000 0.000 0.263 339 M C 1.808 178.118 176.300 0.016 0.000 1.065 339 M CA 1.292 56.583 55.300 -0.015 0.000 1.122 339 M CB 0.129 32.688 32.600 -0.069 0.000 1.365 339 M HN 0.030 nan 8.290 nan 0.000 0.411 340 I N 1.284 121.842 120.570 -0.019 0.000 2.454 340 I HA -0.252 3.918 4.170 -0.000 0.000 0.254 340 I C 1.253 177.380 176.117 0.018 0.000 1.156 340 I CA 1.329 62.623 61.300 -0.010 0.000 1.433 340 I CB -1.379 36.598 38.000 -0.039 0.000 1.082 340 I HN 0.400 nan 8.210 nan 0.000 0.432 341 N N -0.631 118.083 118.700 0.024 0.000 2.336 341 N HA -0.053 4.687 4.740 -0.000 0.000 0.189 341 N C 0.612 176.151 175.510 0.048 0.000 1.113 341 N CA -0.057 53.008 53.050 0.024 0.000 0.858 341 N CB -0.047 38.442 38.487 0.004 0.000 0.970 341 N HN 0.242 nan 8.380 nan 0.000 0.471 342 Y N 0.000 120.277 120.300 -0.038 0.000 2.660 342 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 342 Y CA 0.000 58.079 58.100 -0.034 0.000 1.940 342 Y CB 0.000 38.437 38.460 -0.039 0.000 1.050 342 Y HN 0.000 nan 8.280 nan 0.000 0.758