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 2isb_1_A DATA FIRST_RESID -3 DATA SEQUENCE HHHHXVXEYE LRTPLVKDQI LKLKVGDVVY ITGEIFTARD EAHARALEWX DATA SEQUENCE EEGKELPFSF DKGVVYHCGP LVKKNDEWRV VSAGPTTSAR XNPFTPKILE DATA SEQUENCE KVECXGIIGK GGXSEEVVEA XRGKAAYFAF TGGAGALAAX SIKKVKGVVW DATA SEQUENCE EDLGXPEAVW LLEVERFGPC IVAIDAHGNS LYRR 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 -3 H HA 0.000 nan 4.556 nan 0.000 0.296 -3 H C 0.000 175.230 175.328 -0.164 0.000 0.993 -3 H CA 0.000 55.959 56.048 -0.148 0.000 1.023 -3 H CB 0.000 29.639 29.762 -0.205 0.000 1.292 -2 H N 1.241 120.315 119.070 0.007 0.000 3.089 -2 H HA 0.459 5.013 4.556 -0.003 0.000 0.262 -2 H C 0.944 176.280 175.328 0.014 0.000 1.160 -2 H CA 0.698 56.748 56.048 0.004 0.000 1.482 -2 H CB -0.217 29.543 29.762 -0.002 0.000 1.511 -2 H HN 0.818 nan 8.280 nan 0.000 0.483 -1 H N 1.795 120.933 119.070 0.113 0.000 2.815 -1 H HA 0.089 4.644 4.556 -0.002 0.000 0.350 -1 H C 0.137 175.528 175.328 0.105 0.000 1.080 -1 H CA -0.341 55.763 56.048 0.093 0.000 1.433 -1 H CB 0.096 29.895 29.762 0.062 0.000 1.432 -1 H HN 0.861 nan 8.280 nan 0.000 0.592 5 Y N 1.460 121.789 120.300 0.049 0.000 2.425 5 Y HA 0.309 4.858 4.550 -0.002 0.000 0.344 5 Y C -0.131 175.802 175.900 0.056 0.000 0.969 5 Y CA -0.832 57.287 58.100 0.032 0.000 1.052 5 Y CB 2.083 40.550 38.460 0.013 0.000 1.215 5 Y HN 0.463 nan 8.280 nan 0.000 0.451 6 E N 4.280 124.591 120.200 0.185 0.000 1.993 6 E HA 0.338 4.686 4.350 -0.002 0.000 0.271 6 E C -1.290 175.371 176.600 0.103 0.000 1.008 6 E CA -0.285 56.191 56.400 0.127 0.000 0.814 6 E CB 0.325 30.055 29.700 0.050 0.000 1.098 6 E HN 0.630 nan 8.360 nan 0.000 0.407 7 L N 4.897 126.161 121.223 0.067 0.000 2.319 7 L HA 0.338 4.677 4.340 -0.002 0.000 0.280 7 L C 0.603 177.487 176.870 0.024 0.000 1.099 7 L CA -0.149 54.706 54.840 0.025 0.000 0.828 7 L CB 0.687 42.724 42.059 -0.038 0.000 1.150 7 L HN 0.405 nan 8.230 nan 0.000 0.442 8 R N 1.400 121.918 120.500 0.029 0.000 2.474 8 R HA 0.439 4.777 4.340 -0.002 0.000 0.295 8 R C -0.098 176.221 176.300 0.031 0.000 0.980 8 R CA -0.577 55.541 56.100 0.029 0.000 0.934 8 R CB 1.771 32.089 30.300 0.029 0.000 1.101 8 R HN 0.636 nan 8.270 nan 0.000 0.469 9 T N -0.169 114.405 114.554 0.033 0.000 2.929 9 T HA 0.468 4.816 4.350 -0.002 0.000 0.284 9 T C -2.187 172.536 174.700 0.037 0.000 1.014 9 T CA -1.983 60.141 62.100 0.041 0.000 1.051 9 T CB 1.298 70.192 68.868 0.044 0.000 1.028 9 T HN 0.253 nan 8.240 nan 0.000 0.485 10 P HA 0.262 nan 4.420 nan 0.000 0.268 10 P C -0.261 177.068 177.300 0.050 0.000 1.205 10 P CA -0.511 62.620 63.100 0.051 0.000 0.771 10 P CB 0.261 31.989 31.700 0.047 0.000 0.858 11 L N 1.690 122.949 121.223 0.061 0.000 2.485 11 L HA 0.101 4.440 4.340 -0.002 0.000 0.275 11 L C 0.209 177.106 176.870 0.045 0.000 1.207 11 L CA -0.372 54.503 54.840 0.057 0.000 0.855 11 L CB 0.233 42.338 42.059 0.077 0.000 1.114 11 L HN 0.120 nan 8.230 nan 0.000 0.485 12 V N 3.652 123.586 119.914 0.033 0.000 2.364 12 V HA 0.055 4.173 4.120 -0.002 0.000 0.272 12 V C 1.108 177.214 176.094 0.020 0.000 1.036 12 V CA -0.420 61.895 62.300 0.024 0.000 0.880 12 V CB 1.071 32.904 31.823 0.016 0.000 0.991 12 V HN 0.764 nan 8.190 nan 0.000 0.460 13 K N 3.211 123.624 120.400 0.022 0.000 2.074 13 K HA -0.221 4.098 4.320 -0.002 0.000 0.209 13 K C 1.373 177.979 176.600 0.010 0.000 1.048 13 K CA 2.161 58.459 56.287 0.018 0.000 0.926 13 K CB 0.067 32.578 32.500 0.018 0.000 0.713 13 K HN 0.735 nan 8.250 nan 0.000 0.444 14 D N 0.545 120.950 120.400 0.009 0.000 2.221 14 D HA -0.158 4.480 4.640 -0.002 0.000 0.204 14 D C 1.916 178.207 176.300 -0.014 0.000 0.982 14 D CA 1.128 55.132 54.000 0.007 0.000 0.857 14 D CB -0.006 40.800 40.800 0.009 0.000 0.934 14 D HN 0.452 nan 8.370 nan 0.000 0.475 15 Q N -0.248 119.533 119.800 -0.031 0.000 2.123 15 Q HA -0.048 4.291 4.340 -0.002 0.000 0.199 15 Q C 2.200 178.136 176.000 -0.105 0.000 0.966 15 Q CA 0.432 56.178 55.803 -0.095 0.000 0.845 15 Q CB 0.273 28.961 28.738 -0.084 0.000 0.907 15 Q HN 0.270 nan 8.270 nan 0.000 0.439 16 I N 0.918 121.473 120.570 -0.025 0.000 2.226 16 I HA -0.244 3.924 4.170 -0.002 0.000 0.245 16 I C 2.187 178.312 176.117 0.013 0.000 1.100 16 I CA 1.444 62.752 61.300 0.014 0.000 1.374 16 I CB -0.883 37.136 38.000 0.031 0.000 1.057 16 I HN 0.283 nan 8.210 nan 0.000 0.413 17 L N 0.365 121.599 121.223 0.018 0.000 2.201 17 L HA -0.183 4.156 4.340 -0.002 0.000 0.212 17 L C 2.445 179.429 176.870 0.191 0.000 1.105 17 L CA 1.007 55.901 54.840 0.090 0.000 0.775 17 L CB -0.569 41.537 42.059 0.079 0.000 0.913 17 L HN 0.244 nan 8.230 nan 0.000 0.440 18 K N 0.765 121.195 120.400 0.050 0.000 2.365 18 K HA -0.027 4.291 4.320 -0.002 0.000 0.199 18 K C 0.746 177.355 176.600 0.014 0.000 1.045 18 K CA 0.197 56.490 56.287 0.011 0.000 0.962 18 K CB 0.065 32.517 32.500 -0.079 0.000 0.759 18 K HN 0.178 nan 8.250 nan 0.000 0.469 19 L N 2.253 123.481 121.223 0.010 0.000 2.456 19 L HA 0.084 4.423 4.340 -0.002 0.000 0.272 19 L C -0.028 176.941 176.870 0.164 0.000 1.189 19 L CA 0.281 55.169 54.840 0.080 0.000 0.846 19 L CB 0.620 42.747 42.059 0.113 0.000 1.111 19 L HN 0.071 nan 8.230 nan 0.000 0.475 20 K N 1.297 121.809 120.400 0.187 0.000 2.328 20 K HA 0.465 4.784 4.320 -0.002 0.000 0.246 20 K C -0.946 175.761 176.600 0.178 0.000 0.955 20 K CA -0.967 55.425 56.287 0.176 0.000 0.817 20 K CB 2.549 35.156 32.500 0.178 0.000 1.208 20 K HN 0.418 nan 8.250 nan 0.000 0.432 21 V N -0.384 119.617 119.914 0.145 0.000 2.617 21 V HA 0.308 4.426 4.120 -0.002 0.000 0.304 21 V C 0.954 177.111 176.094 0.106 0.000 1.040 21 V CA 1.006 63.373 62.300 0.110 0.000 1.149 21 V CB -0.075 31.785 31.823 0.061 0.000 0.914 21 V HN 1.074 nan 8.190 nan 0.000 0.487 22 G N 2.577 111.431 108.800 0.091 0.000 2.213 22 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.236 22 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.236 22 G C -0.089 174.870 174.900 0.099 0.000 0.991 22 G CA 0.152 45.296 45.100 0.073 0.000 0.629 22 G HN 0.894 nan 8.290 nan 0.000 0.517 23 D N 0.317 120.803 120.400 0.143 0.000 2.382 23 D HA 0.448 5.087 4.640 -0.002 0.000 0.240 23 D C 0.708 177.066 176.300 0.097 0.000 1.146 23 D CA 0.052 54.139 54.000 0.145 0.000 0.897 23 D CB 1.649 42.608 40.800 0.265 0.000 1.197 23 D HN 0.176 nan 8.370 nan 0.000 0.432 24 V N 1.909 121.849 119.914 0.043 0.000 2.439 24 V HA 0.342 4.461 4.120 -0.002 0.000 0.282 24 V C 0.319 176.400 176.094 -0.022 0.000 1.039 24 V CA -0.545 61.734 62.300 -0.034 0.000 0.913 24 V CB 1.686 33.481 31.823 -0.047 0.000 0.983 24 V HN 0.208 nan 8.190 nan 0.000 0.460 25 V N 5.244 125.054 119.914 -0.173 0.000 2.709 25 V HA 0.539 4.658 4.120 -0.002 0.000 0.308 25 V C -1.242 174.610 176.094 -0.403 0.000 1.062 25 V CA -0.737 61.444 62.300 -0.197 0.000 0.901 25 V CB 2.034 33.614 31.823 -0.404 0.000 1.003 25 V HN 0.752 nan 8.190 nan 0.000 0.425 26 Y N 3.993 124.213 120.300 -0.134 0.000 2.468 26 Y HA 0.654 5.203 4.550 -0.002 0.000 0.342 26 Y C 0.012 175.852 175.900 -0.100 0.000 1.021 26 Y CA -1.083 56.950 58.100 -0.112 0.000 1.079 26 Y CB 1.780 40.197 38.460 -0.073 0.000 1.226 26 Y HN 0.313 nan 8.280 nan 0.000 0.460 27 I N 2.136 122.769 120.570 0.105 0.000 2.404 27 I HA 0.399 4.568 4.170 -0.002 0.000 0.293 27 I C -0.353 175.822 176.117 0.096 0.000 0.992 27 I CA -0.561 60.769 61.300 0.049 0.000 1.149 27 I CB 1.508 39.511 38.000 0.004 0.000 1.315 27 I HN 0.588 nan 8.210 nan 0.000 0.446 28 T N 4.069 118.658 114.554 0.058 0.000 2.879 28 T HA 0.777 5.125 4.350 -0.002 0.000 0.290 28 T C 0.251 174.971 174.700 0.033 0.000 0.993 28 T CA -0.197 61.934 62.100 0.051 0.000 0.975 28 T CB 2.117 71.010 68.868 0.042 0.000 0.981 28 T HN 1.123 nan 8.240 nan 0.000 0.439 29 G N 2.979 111.797 108.800 0.029 0.000 2.250 29 G HA2 0.020 3.978 3.960 -0.002 0.000 0.196 29 G HA3 0.020 3.978 3.960 -0.002 0.000 0.196 29 G C -1.571 173.338 174.900 0.016 0.000 1.308 29 G CA -0.852 44.262 45.100 0.024 0.000 1.207 29 G HN 0.662 nan 8.290 nan 0.000 0.505 30 E N 0.302 120.515 120.200 0.021 0.000 2.231 30 E HA 0.629 4.977 4.350 -0.002 0.000 0.277 30 E C 0.052 176.658 176.600 0.011 0.000 0.999 30 E CA -0.349 56.065 56.400 0.022 0.000 0.827 30 E CB 1.973 31.700 29.700 0.045 0.000 1.101 30 E HN 0.740 nan 8.360 nan 0.000 0.393 31 I N -1.057 119.501 120.570 -0.021 0.000 3.042 31 I HA 0.687 4.855 4.170 -0.002 0.000 0.310 31 I C -1.076 175.048 176.117 0.011 0.000 1.117 31 I CA -1.244 60.009 61.300 -0.077 0.000 1.003 31 I CB 1.659 39.526 38.000 -0.222 0.000 1.228 31 I HN 0.451 nan 8.210 nan 0.000 0.443 32 F N 0.328 120.205 119.950 -0.121 0.000 2.599 32 F HA 0.815 5.341 4.527 -0.002 0.000 0.311 32 F C -0.237 175.483 175.800 -0.133 0.000 1.076 32 F CA -0.742 57.154 58.000 -0.172 0.000 0.937 32 F CB 1.336 40.141 39.000 -0.324 0.000 1.282 32 F HN 0.685 nan 8.300 nan 0.000 0.460 33 T N 0.304 114.889 114.554 0.052 0.000 2.882 33 T HA 0.847 5.195 4.350 -0.002 0.000 0.287 33 T C -0.535 174.188 174.700 0.038 0.000 0.992 33 T CA -0.120 61.979 62.100 -0.001 0.000 1.076 33 T CB 1.275 70.149 68.868 0.010 0.000 0.961 33 T HN 1.666 nan 8.240 nan 0.000 0.490 34 A N 2.870 125.735 122.820 0.075 0.000 2.532 34 A HA 0.715 5.033 4.320 -0.002 0.000 0.296 34 A C -0.320 177.438 177.584 0.290 0.000 1.058 34 A CA -1.148 50.975 52.037 0.143 0.000 0.729 34 A CB 1.363 20.425 19.000 0.104 0.000 1.285 34 A HN 0.931 nan 8.150 nan 0.000 0.396 35 R N 0.883 121.508 120.500 0.209 0.000 3.361 35 R HA 0.529 4.867 4.340 -0.002 0.000 0.188 35 R C -0.049 176.317 176.300 0.110 0.000 1.441 35 R CA -0.317 55.852 56.100 0.115 0.000 0.810 35 R CB -0.079 30.228 30.300 0.011 0.000 1.658 35 R HN 0.559 nan 8.270 nan 0.000 0.483 36 D N 1.086 121.474 120.400 -0.020 0.000 2.084 36 D HA -0.145 4.493 4.640 -0.002 0.000 0.194 36 D C 1.591 177.820 176.300 -0.119 0.000 0.990 36 D CA 1.305 55.261 54.000 -0.073 0.000 0.826 36 D CB 0.041 40.838 40.800 -0.004 0.000 0.971 36 D HN 0.343 nan 8.370 nan 0.000 0.453 37 E N 0.422 120.592 120.200 -0.051 0.000 2.072 37 E HA -0.104 4.244 4.350 -0.002 0.000 0.191 37 E C 2.196 178.737 176.600 -0.097 0.000 0.985 37 E CA 0.939 57.294 56.400 -0.075 0.000 0.801 37 E CB -0.300 29.370 29.700 -0.051 0.000 0.750 37 E HN 0.271 nan 8.360 nan 0.000 0.452 38 A N 0.997 123.819 122.820 0.003 0.000 1.902 38 A HA -0.201 4.117 4.320 -0.002 0.000 0.217 38 A C 1.861 179.485 177.584 0.066 0.000 1.181 38 A CA 1.725 53.834 52.037 0.120 0.000 0.623 38 A CB -0.771 18.331 19.000 0.169 0.000 0.818 38 A HN 0.236 nan 8.150 nan 0.000 0.443 39 H N -0.342 118.642 119.070 -0.144 0.000 2.357 39 H HA 0.081 4.636 4.556 -0.003 0.000 0.301 39 H C 2.467 177.491 175.328 -0.507 0.000 1.082 39 H CA 1.613 57.462 56.048 -0.332 0.000 1.342 39 H CB -0.219 29.105 29.762 -0.730 0.000 1.389 39 H HN 0.508 nan 8.280 nan 0.000 0.511 40 A N 0.819 123.321 122.820 -0.530 0.000 1.883 40 A HA -0.240 4.078 4.320 -0.002 0.000 0.217 40 A C 2.287 179.824 177.584 -0.080 0.000 1.186 40 A CA 1.911 53.830 52.037 -0.196 0.000 0.624 40 A CB -0.594 18.360 19.000 -0.077 0.000 0.822 40 A HN 0.389 nan 8.150 nan 0.000 0.444 41 R N -0.465 119.913 120.500 -0.203 0.000 2.096 41 R HA -0.089 4.250 4.340 -0.002 0.000 0.235 41 R C 2.290 178.448 176.300 -0.237 0.000 1.127 41 R CA 1.428 57.308 56.100 -0.367 0.000 0.968 41 R CB -0.420 29.309 30.300 -0.951 0.000 0.861 41 R HN 0.445 nan 8.270 nan 0.000 0.440 42 A N 0.856 123.675 122.820 -0.002 0.000 1.883 42 A HA -0.162 4.157 4.320 -0.002 0.000 0.217 42 A C 2.034 179.745 177.584 0.213 0.000 1.186 42 A CA 1.237 53.407 52.037 0.222 0.000 0.624 42 A CB -0.504 18.739 19.000 0.405 0.000 0.822 42 A HN 0.294 nan 8.150 nan 0.000 0.444 43 L N -0.288 121.043 121.223 0.179 0.000 2.046 43 L HA -0.169 4.169 4.340 -0.002 0.000 0.208 43 L C 2.473 179.459 176.870 0.193 0.000 1.077 43 L CA 2.179 57.138 54.840 0.198 0.000 0.747 43 L CB -0.572 41.637 42.059 0.250 0.000 0.896 43 L HN 0.625 nan 8.230 nan 0.000 0.432 44 E N -1.008 119.306 120.200 0.190 0.000 2.038 44 E HA -0.209 4.140 4.350 -0.002 0.000 0.195 44 E C 0.475 177.253 176.600 0.297 0.000 1.000 44 E CA 0.758 57.283 56.400 0.209 0.000 0.803 44 E CB -0.061 29.757 29.700 0.198 0.000 0.750 44 E HN 0.257 nan 8.360 nan 0.000 0.448 48 E N 1.218 121.444 120.200 0.043 0.000 2.479 48 E HA 0.190 4.539 4.350 -0.002 0.000 0.193 48 E C 0.949 177.535 176.600 -0.023 0.000 1.049 48 E CA 0.355 56.751 56.400 -0.007 0.000 0.870 48 E CB 0.871 30.541 29.700 -0.050 0.000 0.944 48 E HN 0.454 nan 8.360 nan 0.000 0.492 49 G N 2.400 111.206 108.800 0.011 0.000 2.160 49 G HA2 -0.323 3.635 3.960 -0.002 0.000 0.251 49 G HA3 -0.323 3.635 3.960 -0.002 0.000 0.251 49 G C -0.128 174.760 174.900 -0.020 0.000 1.008 49 G CA 0.136 45.238 45.100 0.004 0.000 0.724 49 G HN 0.143 nan 8.290 nan 0.000 0.514 50 K N 0.603 120.983 120.400 -0.034 0.000 2.276 50 K HA 0.345 4.664 4.320 -0.002 0.000 0.285 50 K C 0.468 177.123 176.600 0.090 0.000 1.062 50 K CA -0.510 55.716 56.287 -0.102 0.000 0.918 50 K CB 1.412 33.637 32.500 -0.459 0.000 1.055 50 K HN 0.445 nan 8.250 nan 0.000 0.477 51 E N 3.949 124.184 120.200 0.058 0.000 2.415 51 E HA -0.016 4.332 4.350 -0.002 0.000 0.263 51 E C -0.583 176.146 176.600 0.216 0.000 0.995 51 E CA -0.225 56.227 56.400 0.087 0.000 0.915 51 E CB 0.520 30.232 29.700 0.020 0.000 0.951 51 E HN 0.364 nan 8.360 nan 0.000 0.449 52 L N 6.412 127.661 121.223 0.043 0.000 2.436 52 L HA 0.209 4.547 4.340 -0.002 0.000 0.265 52 L C -1.364 175.255 176.870 -0.418 0.000 1.168 52 L CA -1.665 53.028 54.840 -0.245 0.000 0.815 52 L CB 0.561 42.157 42.059 -0.772 0.000 1.109 52 L HN 0.636 nan 8.230 nan 0.000 0.462 53 P HA 0.068 nan 4.420 nan 0.000 0.255 53 P C -0.764 176.282 177.300 -0.422 0.000 1.301 53 P CA 0.431 63.289 63.100 -0.403 0.000 0.817 53 P CB -0.164 31.316 31.700 -0.367 0.000 1.259 54 F N -3.679 115.922 119.950 -0.582 0.000 2.745 54 F HA 0.747 5.273 4.527 -0.002 0.000 0.316 54 F C -0.914 174.530 175.800 -0.593 0.000 1.155 54 F CA -1.458 56.130 58.000 -0.686 0.000 0.937 54 F CB 0.440 38.771 39.000 -1.115 0.000 1.361 54 F HN -0.480 nan 8.300 nan 0.000 0.472 55 S N 0.632 116.104 115.700 -0.381 0.000 2.594 55 S HA 0.456 4.925 4.470 -0.002 0.000 0.296 55 S C -0.305 174.277 174.600 -0.029 0.000 1.124 55 S CA -0.498 57.572 58.200 -0.216 0.000 1.011 55 S CB 1.127 64.278 63.200 -0.081 0.000 1.016 55 S HN 0.585 nan 8.310 nan 0.000 0.485 56 F N 1.208 121.269 119.950 0.186 0.000 2.325 56 F HA 0.055 4.580 4.527 -0.003 0.000 0.299 56 F C 1.415 177.338 175.800 0.205 0.000 1.090 56 F CA 0.311 58.505 58.000 0.324 0.000 1.392 56 F CB 0.004 39.160 39.000 0.260 0.000 1.053 56 F HN 0.451 nan 8.300 nan 0.000 0.521 57 D N 1.056 121.628 120.400 0.287 0.000 2.417 57 D HA 0.038 4.677 4.640 -0.002 0.000 0.250 57 D C 0.447 176.837 176.300 0.151 0.000 1.166 57 D CA 0.366 54.478 54.000 0.185 0.000 0.881 57 D CB 0.258 41.131 40.800 0.122 0.000 1.164 57 D HN 0.152 nan 8.370 nan 0.000 0.467 58 K N 0.964 121.444 120.400 0.135 0.000 3.274 58 K HA -0.143 4.175 4.320 -0.002 0.000 0.300 58 K C 0.524 177.202 176.600 0.130 0.000 1.230 58 K CA 0.843 57.196 56.287 0.111 0.000 0.884 58 K CB -1.701 30.848 32.500 0.081 0.000 1.242 58 K HN 0.518 nan 8.250 nan 0.000 0.467 59 G N 0.078 108.988 108.800 0.183 0.000 2.509 59 G HA2 0.607 4.565 3.960 -0.002 0.000 0.328 59 G HA3 0.607 4.565 3.960 -0.002 0.000 0.328 59 G C -0.707 174.270 174.900 0.127 0.000 1.194 59 G CA -0.592 44.630 45.100 0.204 0.000 0.967 59 G HN 0.003 nan 8.290 nan 0.000 0.488 60 V N 0.663 120.588 119.914 0.017 0.000 2.378 60 V HA 0.355 4.473 4.120 -0.002 0.000 0.288 60 V C -0.143 175.690 176.094 -0.435 0.000 1.016 60 V CA -0.606 61.642 62.300 -0.087 0.000 0.840 60 V CB 1.343 33.154 31.823 -0.020 0.000 0.994 60 V HN 0.527 nan 8.190 nan 0.000 0.431 61 V N 5.096 124.737 119.914 -0.456 0.000 2.439 61 V HA 0.371 4.489 4.120 -0.002 0.000 0.282 61 V C -0.651 175.272 176.094 -0.285 0.000 1.039 61 V CA -0.757 61.136 62.300 -0.677 0.000 0.913 61 V CB 1.331 32.984 31.823 -0.284 0.000 0.983 61 V HN 0.727 nan 8.190 nan 0.000 0.460 62 Y N 4.078 124.141 120.300 -0.394 0.000 2.334 62 Y HA 0.431 4.980 4.550 -0.002 0.000 0.336 62 Y C 0.493 176.344 175.900 -0.081 0.000 0.960 62 Y CA -1.713 56.234 58.100 -0.254 0.000 1.164 62 Y CB 0.516 38.809 38.460 -0.278 0.000 1.155 62 Y HN 0.747 nan 8.280 nan 0.000 0.478 63 H N 5.403 124.510 119.070 0.061 0.000 3.289 63 H HA 0.339 4.893 4.556 -0.002 0.000 0.248 63 H C -0.307 174.770 175.328 -0.418 0.000 1.175 63 H CA 0.213 56.210 56.048 -0.084 0.000 1.496 63 H CB 0.070 29.858 29.762 0.043 0.000 1.571 63 H HN 0.592 nan 8.280 nan 0.000 0.495 64 C N 3.009 122.079 119.300 -0.383 0.000 3.006 64 C HA 0.523 4.982 4.460 -0.002 0.000 0.359 64 C C 0.217 175.038 174.990 -0.282 0.000 1.103 64 C CA -0.523 58.136 59.018 -0.598 0.000 1.286 64 C CB 0.728 27.725 27.740 -1.238 0.000 1.694 64 C HN 0.898 nan 8.230 nan 0.000 0.511 65 G N 5.926 114.597 108.800 -0.214 0.000 2.873 65 G HA2 0.599 4.558 3.960 -0.002 0.000 0.340 65 G HA3 0.599 4.558 3.960 -0.002 0.000 0.340 65 G C -2.571 172.224 174.900 -0.175 0.000 1.171 65 G CA -0.707 44.316 45.100 -0.128 0.000 1.113 65 G HN 0.700 nan 8.290 nan 0.000 0.471 66 P HA 0.252 nan 4.420 nan 0.000 0.277 66 P C -0.613 176.495 177.300 -0.320 0.000 1.240 66 P CA -0.754 62.148 63.100 -0.330 0.000 0.798 66 P CB 2.182 33.564 31.700 -0.530 0.000 0.979 67 L N 3.398 124.475 121.223 -0.243 0.000 2.264 67 L HA 0.346 4.684 4.340 -0.002 0.000 0.289 67 L C -0.753 175.968 176.870 -0.249 0.000 1.044 67 L CA -0.318 54.407 54.840 -0.192 0.000 0.807 67 L CB 0.745 42.746 42.059 -0.097 0.000 1.192 67 L HN 0.088 nan 8.230 nan 0.000 0.425 68 V N 5.151 124.902 119.914 -0.271 0.000 2.656 68 V HA 0.568 4.687 4.120 -0.002 0.000 0.307 68 V C -0.464 175.659 176.094 0.049 0.000 1.051 68 V CA -0.937 61.207 62.300 -0.259 0.000 0.893 68 V CB 1.877 33.223 31.823 -0.796 0.000 0.999 68 V HN 0.787 nan 8.190 nan 0.000 0.426 69 K N 2.411 122.893 120.400 0.137 0.000 2.267 69 K HA 0.772 5.090 4.320 -0.002 0.000 0.246 69 K C -0.934 175.810 176.600 0.240 0.000 0.954 69 K CA -1.010 55.385 56.287 0.180 0.000 0.824 69 K CB 2.635 35.183 32.500 0.080 0.000 1.167 69 K HN 0.498 nan 8.250 nan 0.000 0.431 70 K N 1.516 121.966 120.400 0.084 0.000 2.367 70 K HA 0.242 4.561 4.320 -0.002 0.000 0.263 70 K C -0.264 176.258 176.600 -0.129 0.000 1.000 70 K CA 0.046 56.229 56.287 -0.174 0.000 0.891 70 K CB 0.687 32.788 32.500 -0.666 0.000 1.117 70 K HN 0.866 nan 8.250 nan 0.000 0.443 71 N N 1.782 120.431 118.700 -0.086 0.000 1.785 71 N HA 0.043 4.782 4.740 -0.002 0.000 0.207 71 N C 1.497 176.950 175.510 -0.095 0.000 1.228 71 N CA 0.832 53.842 53.050 -0.067 0.000 0.988 71 N CB -1.191 37.280 38.487 -0.026 0.000 1.281 71 N HN 0.562 nan 8.380 nan 0.000 0.374 72 D N -0.959 119.404 120.400 -0.061 0.000 2.144 72 D HA 0.229 4.867 4.640 -0.002 0.000 0.200 72 D C 0.763 177.014 176.300 -0.081 0.000 0.978 72 D CA 1.617 55.580 54.000 -0.063 0.000 0.833 72 D CB -0.230 40.552 40.800 -0.031 0.000 0.961 72 D HN 0.595 nan 8.370 nan 0.000 0.470 73 E N -2.661 117.506 120.200 -0.056 0.000 2.359 73 E HA 0.496 4.844 4.350 -0.002 0.000 0.266 73 E C -1.434 175.165 176.600 -0.002 0.000 0.920 73 E CA -1.133 55.249 56.400 -0.029 0.000 0.788 73 E CB 1.032 30.763 29.700 0.053 0.000 1.279 73 E HN 0.572 nan 8.360 nan 0.000 0.438 74 W N 0.867 122.211 121.300 0.072 0.000 2.193 74 W HA 0.352 5.011 4.660 -0.003 0.000 0.338 74 W C 0.983 177.519 176.519 0.028 0.000 1.310 74 W CA 0.225 57.617 57.345 0.078 0.000 1.243 74 W CB 0.430 30.000 29.460 0.183 0.000 1.165 74 W HN 0.295 nan 8.180 nan 0.000 0.566 75 R N 1.943 122.605 120.500 0.270 0.000 2.538 75 R HA 0.462 4.801 4.340 -0.002 0.000 0.292 75 R C -1.585 174.736 176.300 0.034 0.000 1.008 75 R CA -0.626 55.547 56.100 0.121 0.000 0.896 75 R CB 1.254 31.603 30.300 0.081 0.000 1.187 75 R HN 0.309 nan 8.270 nan 0.000 0.440 76 V N 6.202 126.101 119.914 -0.026 0.000 2.488 76 V HA 0.072 4.190 4.120 -0.002 0.000 0.277 76 V C 1.202 177.269 176.094 -0.044 0.000 1.046 76 V CA 0.122 62.357 62.300 -0.109 0.000 0.986 76 V CB 1.202 32.946 31.823 -0.132 0.000 0.989 76 V HN 0.800 nan 8.190 nan 0.000 0.475 77 V N 1.730 121.608 119.914 -0.060 0.000 3.263 77 V HA 0.319 4.437 4.120 -0.002 0.000 0.248 77 V C 0.738 176.824 176.094 -0.014 0.000 1.145 77 V CA 0.861 63.148 62.300 -0.021 0.000 1.107 77 V CB 0.559 32.375 31.823 -0.012 0.000 0.797 77 V HN 0.819 nan 8.190 nan 0.000 0.467 78 S N -0.067 115.607 115.700 -0.043 0.000 2.548 78 S HA 0.854 5.322 4.470 -0.002 0.000 0.276 78 S C -0.636 173.938 174.600 -0.043 0.000 1.129 78 S CA 0.138 58.326 58.200 -0.019 0.000 0.931 78 S CB 1.944 65.132 63.200 -0.020 0.000 1.068 78 S HN 1.586 nan 8.310 nan 0.000 0.480 79 A N 2.388 125.221 122.820 0.021 0.000 3.370 79 A HA 0.734 5.052 4.320 -0.002 0.000 0.295 79 A C 0.385 178.000 177.584 0.052 0.000 1.030 79 A CA -0.291 51.767 52.037 0.036 0.000 0.883 79 A CB -0.213 18.893 19.000 0.177 0.000 1.191 79 A HN 1.390 nan 8.150 nan 0.000 0.507 80 G N 1.351 110.120 108.800 -0.053 0.000 2.476 80 G HA2 0.658 4.617 3.960 -0.002 0.000 0.286 80 G HA3 0.658 4.617 3.960 -0.002 0.000 0.286 80 G C -2.586 172.209 174.900 -0.176 0.000 1.177 80 G CA -1.572 43.484 45.100 -0.073 0.000 0.870 80 G HN 0.326 nan 8.290 nan 0.000 0.528 81 P HA 0.306 nan 4.420 nan 0.000 0.279 81 P C -0.319 176.962 177.300 -0.032 0.000 1.252 81 P CA -0.175 62.887 63.100 -0.065 0.000 0.811 81 P CB 1.508 33.308 31.700 0.165 0.000 1.035 82 T N 0.482 115.018 114.554 -0.029 0.000 2.945 82 T HA 0.291 4.639 4.350 -0.002 0.000 0.286 82 T C -0.073 174.664 174.700 0.061 0.000 1.025 82 T CA -0.243 61.856 62.100 -0.001 0.000 1.039 82 T CB 0.333 69.175 68.868 -0.044 0.000 1.068 82 T HN 0.254 nan 8.240 nan 0.000 0.497 83 T N 2.615 117.188 114.554 0.032 0.000 2.765 83 T HA 0.040 4.389 4.350 -0.002 0.000 0.284 83 T C 1.385 176.079 174.700 -0.009 0.000 0.946 83 T CA -0.080 62.039 62.100 0.032 0.000 1.185 83 T CB 0.251 69.120 68.868 0.002 0.000 0.887 83 T HN 0.547 nan 8.240 nan 0.000 0.532 84 S N 3.043 118.782 115.700 0.066 0.000 2.423 84 S HA -0.090 4.378 4.470 -0.002 0.000 0.231 84 S C 2.477 176.999 174.600 -0.130 0.000 1.014 84 S CA 0.688 58.905 58.200 0.029 0.000 0.965 84 S CB -0.207 63.230 63.200 0.395 0.000 0.785 84 S HN 0.866 nan 8.310 nan 0.000 0.495 85 A N 1.955 124.705 122.820 -0.117 0.000 2.024 85 A HA -0.083 4.236 4.320 -0.002 0.000 0.220 85 A C 1.438 178.949 177.584 -0.120 0.000 1.164 85 A CA 0.826 52.783 52.037 -0.133 0.000 0.643 85 A CB -0.312 18.615 19.000 -0.122 0.000 0.806 85 A HN 0.373 nan 8.150 nan 0.000 0.451 89 P HA 0.119 nan 4.420 nan 0.000 0.223 89 P C 0.818 177.865 177.300 -0.422 0.000 1.151 89 P CA 1.009 63.848 63.100 -0.435 0.000 0.787 89 P CB -0.086 31.190 31.700 -0.706 0.000 0.788 90 F N -2.016 117.919 119.950 -0.025 0.000 2.582 90 F HA 0.083 4.608 4.527 -0.002 0.000 0.290 90 F C 2.180 177.996 175.800 0.027 0.000 1.115 90 F CA 0.783 58.800 58.000 0.030 0.000 1.445 90 F CB -1.403 37.659 39.000 0.103 0.000 1.126 90 F HN -0.223 nan 8.300 nan 0.000 0.574 91 T N 1.080 115.736 114.554 0.170 0.000 2.812 91 T HA -0.040 4.309 4.350 -0.002 0.000 0.264 91 T C -0.604 174.118 174.700 0.037 0.000 1.042 91 T CA 1.083 63.250 62.100 0.111 0.000 1.140 91 T CB -1.097 67.834 68.868 0.106 0.000 0.870 91 T HN 0.045 nan 8.240 nan 0.000 0.445 92 P HA -0.097 nan 4.420 nan 0.000 0.216 92 P C 1.427 178.729 177.300 0.003 0.000 1.153 92 P CA 1.173 64.273 63.100 -0.001 0.000 0.858 92 P CB 0.032 31.724 31.700 -0.014 0.000 0.789 93 K N -0.011 120.399 120.400 0.018 0.000 2.097 93 K HA -0.087 4.231 4.320 -0.002 0.000 0.206 93 K C 1.947 178.547 176.600 -0.000 0.000 1.049 93 K CA 1.367 57.668 56.287 0.023 0.000 0.933 93 K CB -1.196 31.337 32.500 0.055 0.000 0.717 93 K HN 0.062 nan 8.250 nan 0.000 0.442 94 I N 0.115 120.660 120.570 -0.042 0.000 2.252 94 I HA -0.242 3.927 4.170 -0.002 0.000 0.245 94 I C 1.919 177.969 176.117 -0.111 0.000 1.102 94 I CA 0.947 62.140 61.300 -0.178 0.000 1.385 94 I CB -0.121 37.607 38.000 -0.454 0.000 1.064 94 I HN 0.086 nan 8.210 nan 0.000 0.414 95 L N 0.138 121.328 121.223 -0.056 0.000 2.201 95 L HA -0.174 4.165 4.340 -0.002 0.000 0.212 95 L C 2.387 179.258 176.870 0.002 0.000 1.105 95 L CA 1.022 55.853 54.840 -0.015 0.000 0.775 95 L CB -0.528 41.527 42.059 -0.006 0.000 0.913 95 L HN 0.245 nan 8.230 nan 0.000 0.440 96 E N 0.404 120.605 120.200 0.001 0.000 2.086 96 E HA -0.286 4.063 4.350 -0.002 0.000 0.200 96 E C 1.825 178.437 176.600 0.019 0.000 1.012 96 E CA 1.554 57.960 56.400 0.010 0.000 0.812 96 E CB 0.005 29.713 29.700 0.013 0.000 0.743 96 E HN 0.429 nan 8.360 nan 0.000 0.453 97 K N 0.498 120.914 120.400 0.027 0.000 2.367 97 K HA 0.063 4.381 4.320 -0.002 0.000 0.194 97 K C 0.367 176.996 176.600 0.048 0.000 1.027 97 K CA -0.081 56.229 56.287 0.037 0.000 1.075 97 K CB 0.867 33.394 32.500 0.044 0.000 0.845 97 K HN 0.030 nan 8.250 nan 0.000 0.529 98 V N -0.671 119.276 119.914 0.054 0.000 2.775 98 V HA 0.116 4.235 4.120 -0.002 0.000 0.299 98 V C 1.253 177.377 176.094 0.051 0.000 1.062 98 V CA -0.288 62.055 62.300 0.072 0.000 1.063 98 V CB 1.746 33.629 31.823 0.101 0.000 0.994 98 V HN 0.162 nan 8.190 nan 0.000 0.483 99 E N 1.745 121.977 120.200 0.053 0.000 2.072 99 E HA -0.000 4.348 4.350 -0.002 0.000 0.190 99 E C 0.578 177.200 176.600 0.037 0.000 0.982 99 E CA 1.717 58.141 56.400 0.039 0.000 0.803 99 E CB 0.549 30.272 29.700 0.039 0.000 0.755 99 E HN 1.064 nan 8.360 nan 0.000 0.453 103 I N 1.206 121.652 120.570 -0.205 0.000 2.499 103 I HA 0.458 4.627 4.170 -0.002 0.000 0.288 103 I C -0.535 175.403 176.117 -0.299 0.000 1.048 103 I CA -0.813 60.374 61.300 -0.187 0.000 1.062 103 I CB 2.262 40.227 38.000 -0.058 0.000 1.238 103 I HN 0.268 nan 8.210 nan 0.000 0.426 104 I N 4.845 125.286 120.570 -0.215 0.000 2.404 104 I HA 0.793 4.962 4.170 -0.002 0.000 0.293 104 I C 0.512 176.585 176.117 -0.074 0.000 0.992 104 I CA -0.146 61.066 61.300 -0.147 0.000 1.149 104 I CB 1.842 39.798 38.000 -0.073 0.000 1.315 104 I HN 0.766 nan 8.210 nan 0.000 0.446 105 G N 5.004 113.763 108.800 -0.068 0.000 2.578 105 G HA2 0.511 4.470 3.960 -0.002 0.000 0.302 105 G HA3 0.511 4.470 3.960 -0.002 0.000 0.302 105 G C -1.865 173.232 174.900 0.327 0.000 1.243 105 G CA -0.735 44.527 45.100 0.270 0.000 0.843 105 G HN 0.607 nan 8.290 nan 0.000 0.486 106 K N -1.809 118.815 120.400 0.373 0.000 2.426 106 K HA 0.676 4.995 4.320 -0.002 0.000 0.251 106 K C 0.587 177.342 176.600 0.259 0.000 0.941 106 K CA -0.271 56.217 56.287 0.335 0.000 0.808 106 K CB 2.184 34.840 32.500 0.260 0.000 1.265 106 K HN 2.100 nan 8.250 nan 0.000 0.432 107 G N 0.635 109.561 108.800 0.210 0.000 2.217 107 G HA2 0.006 3.965 3.960 -0.002 0.000 0.246 107 G HA3 0.006 3.965 3.960 -0.002 0.000 0.246 107 G C 0.665 175.235 174.900 -0.550 0.000 0.990 107 G CA -0.006 45.088 45.100 -0.010 0.000 0.627 107 G HN 1.741 nan 8.290 nan 0.000 0.522 111 E N 1.010 121.179 120.200 -0.050 0.000 2.204 111 E HA -0.102 4.246 4.350 -0.002 0.000 0.195 111 E C 1.516 178.097 176.600 -0.032 0.000 0.990 111 E CA 1.288 57.670 56.400 -0.030 0.000 0.821 111 E CB -0.198 29.492 29.700 -0.018 0.000 0.750 111 E HN 0.724 nan 8.360 nan 0.000 0.477 112 E N 0.426 120.601 120.200 -0.041 0.000 2.077 112 E HA -0.121 4.227 4.350 -0.002 0.000 0.193 112 E C 2.244 178.822 176.600 -0.036 0.000 0.989 112 E CA 0.975 57.353 56.400 -0.037 0.000 0.800 112 E CB 0.046 29.720 29.700 -0.044 0.000 0.746 112 E HN 0.070 nan 8.360 nan 0.000 0.452 113 V N 1.145 121.031 119.914 -0.047 0.000 2.307 113 V HA -0.223 3.896 4.120 -0.002 0.000 0.245 113 V C 2.463 178.536 176.094 -0.036 0.000 1.045 113 V CA 1.235 63.509 62.300 -0.043 0.000 1.024 113 V CB -0.406 31.380 31.823 -0.062 0.000 0.651 113 V HN 0.102 nan 8.190 nan 0.000 0.449 114 V N -0.026 119.865 119.914 -0.038 0.000 2.282 114 V HA -0.273 3.845 4.120 -0.002 0.000 0.249 114 V C 2.632 178.717 176.094 -0.014 0.000 1.057 114 V CA 2.113 64.402 62.300 -0.019 0.000 1.032 114 V CB -0.688 31.131 31.823 -0.005 0.000 0.645 114 V HN 0.561 nan 8.190 nan 0.000 0.447 115 E N 0.354 120.546 120.200 -0.015 0.000 2.077 115 E HA -0.040 4.309 4.350 -0.002 0.000 0.193 115 E C 1.377 177.968 176.600 -0.016 0.000 0.989 115 E CA 1.060 57.453 56.400 -0.012 0.000 0.800 115 E CB -0.530 29.164 29.700 -0.010 0.000 0.746 115 E HN 0.637 nan 8.360 nan 0.000 0.452 119 G N 3.499 112.207 108.800 -0.153 0.000 2.168 119 G HA2 -0.377 3.582 3.960 -0.002 0.000 0.263 119 G HA3 -0.377 3.582 3.960 -0.002 0.000 0.263 119 G C 0.327 175.177 174.900 -0.084 0.000 0.977 119 G CA 1.100 46.128 45.100 -0.121 0.000 0.659 119 G HN 0.662 nan 8.290 nan 0.000 0.533 120 K N -2.181 118.171 120.400 -0.081 0.000 2.611 120 K HA 0.725 5.044 4.320 -0.002 0.000 0.209 120 K C 0.599 177.181 176.600 -0.031 0.000 1.658 120 K CA 0.704 56.968 56.287 -0.039 0.000 1.080 120 K CB 0.607 33.098 32.500 -0.015 0.000 1.430 120 K HN 1.421 nan 8.250 nan 0.000 0.596 121 A N 0.835 123.625 122.820 -0.051 0.000 2.594 121 A HA 0.866 5.184 4.320 -0.002 0.000 0.291 121 A C -1.693 175.840 177.584 -0.086 0.000 1.105 121 A CA -0.450 51.558 52.037 -0.049 0.000 0.694 121 A CB 1.782 20.765 19.000 -0.028 0.000 1.291 121 A HN 0.339 nan 8.150 nan 0.000 0.410 122 A N -0.417 122.303 122.820 -0.165 0.000 2.515 122 A HA 0.738 5.057 4.320 -0.002 0.000 0.296 122 A C -1.729 175.544 177.584 -0.518 0.000 1.094 122 A CA -0.403 51.465 52.037 -0.281 0.000 0.718 122 A CB 1.132 19.970 19.000 -0.271 0.000 1.307 122 A HN 1.714 nan 8.150 nan 0.000 0.408 123 Y N 0.885 120.881 120.300 -0.505 0.000 2.335 123 Y HA 0.689 5.237 4.550 -0.002 0.000 0.338 123 Y C -1.679 174.013 175.900 -0.347 0.000 0.977 123 Y CA -1.083 56.769 58.100 -0.415 0.000 1.114 123 Y CB 1.133 39.530 38.460 -0.104 0.000 1.182 123 Y HN 0.470 nan 8.280 nan 0.000 0.463 124 F N 5.083 124.767 119.950 -0.444 0.000 2.402 124 F HA 0.620 5.146 4.527 -0.002 0.000 0.355 124 F C 0.277 175.827 175.800 -0.417 0.000 1.123 124 F CA -1.309 56.521 58.000 -0.282 0.000 1.021 124 F CB 1.048 39.938 39.000 -0.184 0.000 1.160 124 F HN 0.665 nan 8.300 nan 0.000 0.451 125 A N 4.399 127.243 122.820 0.039 0.000 2.396 125 A HA 0.316 4.634 4.320 -0.002 0.000 0.279 125 A C -0.559 177.106 177.584 0.135 0.000 1.165 125 A CA -0.319 51.810 52.037 0.152 0.000 0.824 125 A CB -0.516 18.662 19.000 0.296 0.000 1.100 125 A HN 0.615 nan 8.150 nan 0.000 0.516 126 F N 3.963 123.924 119.950 0.019 0.000 2.538 126 F HA 0.335 4.861 4.527 -0.002 0.000 0.371 126 F C 1.247 177.039 175.800 -0.014 0.000 1.087 126 F CA 1.164 59.152 58.000 -0.020 0.000 1.250 126 F CB 0.971 40.005 39.000 0.057 0.000 1.110 126 F HN 0.522 nan 8.300 nan 0.000 0.570 127 T N 1.377 115.488 114.554 -0.739 0.000 3.442 127 T HA 0.286 4.635 4.350 -0.002 0.000 0.295 127 T C 0.715 174.947 174.700 -0.779 0.000 1.007 127 T CA 0.049 61.820 62.100 -0.548 0.000 0.962 127 T CB -0.118 68.579 68.868 -0.285 0.000 1.187 127 T HN 0.710 nan 8.240 nan 0.000 0.490 128 G N 0.217 108.070 108.800 -1.579 0.000 3.523 128 G HA2 0.581 4.539 3.960 -0.002 0.000 0.270 128 G HA3 0.581 4.539 3.960 -0.002 0.000 0.270 128 G C 0.869 175.548 174.900 -0.369 0.000 1.134 128 G CA 0.007 44.505 45.100 -1.003 0.000 0.825 128 G HN 1.081 nan 8.290 nan 0.000 0.534 129 G N -0.635 108.046 108.800 -0.199 0.000 2.512 129 G HA2 0.214 4.173 3.960 -0.002 0.000 0.210 129 G HA3 0.214 4.173 3.960 -0.002 0.000 0.210 129 G C 1.053 176.076 174.900 0.205 0.000 1.295 129 G CA 0.089 45.207 45.100 0.030 0.000 0.934 129 G HN 1.083 nan 8.290 nan 0.000 0.554 130 A N -1.028 121.882 122.820 0.151 0.000 2.119 130 A HA 0.544 4.863 4.320 -0.002 0.000 0.216 130 A C 2.601 180.280 177.584 0.159 0.000 1.152 130 A CA 2.565 54.688 52.037 0.144 0.000 0.708 130 A CB -0.550 18.499 19.000 0.082 0.000 0.805 130 A HN 2.934 nan 8.150 nan 0.000 0.460 131 G N -2.378 106.539 108.800 0.195 0.000 2.316 131 G HA2 0.007 3.966 3.960 -0.002 0.000 0.203 131 G HA3 0.007 3.966 3.960 -0.002 0.000 0.203 131 G C 1.285 176.254 174.900 0.114 0.000 0.999 131 G CA 0.810 46.002 45.100 0.153 0.000 0.649 131 G HN 1.196 nan 8.290 nan 0.000 0.489 132 A N 0.614 123.486 122.820 0.086 0.000 1.840 132 A HA 0.463 4.782 4.320 -0.002 0.000 0.214 132 A C 2.381 180.006 177.584 0.067 0.000 1.198 132 A CA 1.756 53.830 52.037 0.061 0.000 0.608 132 A CB -0.508 18.518 19.000 0.043 0.000 0.839 132 A HN 0.695 nan 8.150 nan 0.000 0.443 133 L N -0.529 120.732 121.223 0.064 0.000 2.083 133 L HA -0.176 4.162 4.340 -0.002 0.000 0.209 133 L C 3.043 179.951 176.870 0.063 0.000 1.083 133 L CA 0.941 55.811 54.840 0.051 0.000 0.752 133 L CB -0.554 41.524 42.059 0.031 0.000 0.899 133 L HN 0.452 nan 8.230 nan 0.000 0.433 134 A N 0.288 123.165 122.820 0.096 0.000 1.972 134 A HA 0.002 4.320 4.320 -0.002 0.000 0.219 134 A C 1.673 179.362 177.584 0.175 0.000 1.169 134 A CA 1.131 53.220 52.037 0.086 0.000 0.635 134 A CB -0.580 18.539 19.000 0.198 0.000 0.810 134 A HN 0.367 nan 8.150 nan 0.000 0.446 138 I N 3.262 123.934 120.570 0.171 0.000 2.337 138 I HA 0.413 4.581 4.170 -0.002 0.000 0.291 138 I C 1.006 177.167 176.117 0.075 0.000 1.046 138 I CA -0.647 60.715 61.300 0.104 0.000 1.324 138 I CB 1.172 39.216 38.000 0.073 0.000 1.409 138 I HN 0.032 nan 8.210 nan 0.000 0.494 139 K N 4.806 125.243 120.400 0.063 0.000 2.284 139 K HA 0.190 4.509 4.320 -0.002 0.000 0.198 139 K C 0.401 177.033 176.600 0.054 0.000 1.048 139 K CA 0.650 56.969 56.287 0.054 0.000 0.987 139 K CB 0.251 32.779 32.500 0.047 0.000 0.800 139 K HN 0.475 nan 8.250 nan 0.000 0.486 140 K N 0.250 120.685 120.400 0.058 0.000 2.542 140 K HA 0.237 4.556 4.320 -0.002 0.000 0.259 140 K C -1.456 175.195 176.600 0.086 0.000 0.932 140 K CA -0.405 55.926 56.287 0.072 0.000 0.820 140 K CB 2.237 34.775 32.500 0.063 0.000 1.345 140 K HN -0.304 nan 8.250 nan 0.000 0.432 141 V N 3.684 123.676 119.914 0.131 0.000 2.372 141 V HA 0.042 4.160 4.120 -0.002 0.000 0.261 141 V C 1.294 177.484 176.094 0.161 0.000 1.055 141 V CA -0.215 62.188 62.300 0.171 0.000 0.930 141 V CB 0.747 32.739 31.823 0.281 0.000 1.031 141 V HN 0.812 nan 8.190 nan 0.000 0.479 142 K N 3.904 124.367 120.400 0.106 0.000 2.097 142 K HA 0.163 4.481 4.320 -0.002 0.000 0.205 142 K C 0.819 177.464 176.600 0.074 0.000 1.050 142 K CA 1.241 57.572 56.287 0.074 0.000 0.938 142 K CB -0.118 32.404 32.500 0.037 0.000 0.718 142 K HN 1.200 nan 8.250 nan 0.000 0.442 143 G N -2.439 106.396 108.800 0.059 0.000 2.342 143 G HA2 0.419 4.378 3.960 -0.002 0.000 0.297 143 G HA3 0.419 4.378 3.960 -0.002 0.000 0.297 143 G C -1.774 173.045 174.900 -0.135 0.000 1.313 143 G CA -0.002 45.106 45.100 0.014 0.000 0.830 143 G HN 0.503 nan 8.290 nan 0.000 0.506 144 V N -0.206 119.532 119.914 -0.294 0.000 2.808 144 V HA 0.798 4.917 4.120 -0.002 0.000 0.308 144 V C -0.633 175.170 176.094 -0.484 0.000 1.099 144 V CA -0.096 61.813 62.300 -0.653 0.000 0.920 144 V CB 1.693 32.701 31.823 -1.358 0.000 1.014 144 V HN 1.858 nan 8.190 nan 0.000 0.425 145 V N 3.025 122.619 119.914 -0.532 0.000 2.960 145 V HA 0.770 4.888 4.120 -0.002 0.000 0.315 145 V C -0.411 175.507 176.094 -0.293 0.000 1.087 145 V CA -0.751 61.298 62.300 -0.419 0.000 0.982 145 V CB 1.803 33.311 31.823 -0.526 0.000 1.039 145 V HN 1.289 nan 8.190 nan 0.000 0.437 146 W N 0.950 122.110 121.300 -0.232 0.000 5.361 146 W HA -0.166 4.493 4.660 -0.002 0.000 0.385 146 W C 1.015 177.399 176.519 -0.225 0.000 1.458 146 W CA 0.864 58.086 57.345 -0.206 0.000 0.922 146 W CB -2.174 27.148 29.460 -0.231 0.000 2.606 146 W HN 0.987 nan 8.180 nan 0.000 1.450 147 E N 0.259 120.435 120.200 -0.041 0.000 2.265 147 E HA -0.196 4.153 4.350 -0.002 0.000 0.196 147 E C 1.894 178.482 176.600 -0.020 0.000 0.996 147 E CA 1.298 57.631 56.400 -0.113 0.000 0.832 147 E CB -0.126 29.509 29.700 -0.109 0.000 0.756 147 E HN 0.464 nan 8.360 nan 0.000 0.491 148 D N 0.802 121.209 120.400 0.013 0.000 2.309 148 D HA -0.180 4.459 4.640 -0.002 0.000 0.212 148 D C 1.769 178.065 176.300 -0.007 0.000 0.968 148 D CA 0.602 54.608 54.000 0.009 0.000 0.882 148 D CB -0.220 40.584 40.800 0.007 0.000 0.918 148 D HN 0.283 nan 8.370 nan 0.000 0.503 149 L N 0.043 121.257 121.223 -0.015 0.000 2.465 149 L HA 0.154 4.492 4.340 -0.002 0.000 0.224 149 L C 1.503 178.376 176.870 0.005 0.000 1.145 149 L CA 0.569 55.397 54.840 -0.020 0.000 0.834 149 L CB -0.663 41.384 42.059 -0.021 0.000 0.944 149 L HN 0.294 nan 8.230 nan 0.000 0.451 153 E N 0.999 121.248 120.200 0.082 0.000 2.447 153 E HA 0.340 4.689 4.350 -0.002 0.000 0.195 153 E C 1.076 177.705 176.600 0.049 0.000 1.028 153 E CA 0.532 56.964 56.400 0.054 0.000 0.876 153 E CB 0.680 30.395 29.700 0.025 0.000 0.885 153 E HN 0.501 nan 8.360 nan 0.000 0.500 154 A N 1.194 124.035 122.820 0.036 0.000 2.386 154 A HA 0.206 4.524 4.320 -0.002 0.000 0.246 154 A C 0.396 177.848 177.584 -0.219 0.000 1.089 154 A CA -0.243 51.707 52.037 -0.145 0.000 0.790 154 A CB 0.534 19.288 19.000 -0.410 0.000 1.042 154 A HN -0.027 nan 8.150 nan 0.000 0.497 155 V N 1.370 121.051 119.914 -0.389 0.000 2.334 155 V HA 0.142 4.260 4.120 -0.002 0.000 0.267 155 V C -0.843 174.938 176.094 -0.522 0.000 1.040 155 V CA -0.043 61.990 62.300 -0.445 0.000 0.866 155 V CB -0.433 30.921 31.823 -0.782 0.000 1.019 155 V HN 0.739 nan 8.190 nan 0.000 0.468 156 W N 5.484 126.638 121.300 -0.243 0.000 2.338 156 W HA 0.595 5.253 4.660 -0.002 0.000 0.307 156 W C -0.130 176.294 176.519 -0.160 0.000 1.167 156 W CA -0.607 56.603 57.345 -0.225 0.000 1.208 156 W CB 0.885 30.210 29.460 -0.225 0.000 1.228 156 W HN 0.356 nan 8.180 nan 0.000 0.499 157 L N 5.737 126.976 121.223 0.027 0.000 2.255 157 L HA 0.494 4.832 4.340 -0.002 0.000 0.289 157 L C -0.324 176.582 176.870 0.061 0.000 1.046 157 L CA -0.591 54.259 54.840 0.017 0.000 0.816 157 L CB 0.005 42.029 42.059 -0.060 0.000 1.197 157 L HN 0.269 nan 8.230 nan 0.000 0.427 158 L N 2.569 123.820 121.223 0.046 0.000 2.365 158 L HA 0.606 4.945 4.340 -0.002 0.000 0.273 158 L C 0.378 177.251 176.870 0.005 0.000 1.000 158 L CA -0.538 54.315 54.840 0.021 0.000 0.819 158 L CB 1.899 43.938 42.059 -0.034 0.000 1.284 158 L HN 0.665 nan 8.230 nan 0.000 0.418 159 E N 2.937 123.148 120.200 0.019 0.000 2.146 159 E HA 0.587 4.935 4.350 -0.002 0.000 0.282 159 E C -0.567 176.045 176.600 0.021 0.000 0.989 159 E CA -0.582 55.830 56.400 0.020 0.000 0.799 159 E CB 1.710 31.429 29.700 0.033 0.000 1.088 159 E HN 0.487 nan 8.360 nan 0.000 0.397 160 V N -0.799 119.126 119.914 0.019 0.000 2.914 160 V HA 0.857 4.976 4.120 -0.002 0.000 0.314 160 V C -0.365 175.773 176.094 0.074 0.000 1.084 160 V CA -1.002 61.330 62.300 0.053 0.000 0.963 160 V CB 1.965 33.807 31.823 0.031 0.000 1.025 160 V HN 0.764 nan 8.190 nan 0.000 0.432 161 E N 2.306 122.567 120.200 0.101 0.000 2.220 161 E HA 0.569 4.918 4.350 -0.002 0.000 0.256 161 E C -0.291 176.367 176.600 0.097 0.000 0.881 161 E CA -0.763 55.683 56.400 0.076 0.000 0.766 161 E CB 1.164 30.890 29.700 0.043 0.000 1.187 161 E HN 0.724 nan 8.360 nan 0.000 0.419 162 R N 2.729 123.288 120.500 0.099 0.000 3.264 162 R HA -0.222 4.117 4.340 -0.002 0.000 0.251 162 R C -0.739 175.715 176.300 0.257 0.000 0.971 162 R CA 0.390 56.565 56.100 0.124 0.000 0.658 162 R CB -1.714 28.532 30.300 -0.090 0.000 1.095 162 R HN 0.464 nan 8.270 nan 0.000 0.443 163 F N 0.696 120.712 119.950 0.110 0.000 2.538 163 F HA 0.357 4.882 4.527 -0.002 0.000 0.371 163 F C 1.325 177.167 175.800 0.070 0.000 1.087 163 F CA 2.017 60.065 58.000 0.079 0.000 1.250 163 F CB 0.737 39.728 39.000 -0.017 0.000 1.110 163 F HN 0.413 nan 8.300 nan 0.000 0.570 164 G N 5.447 113.903 108.800 -0.573 0.000 2.278 164 G HA2 0.088 4.047 3.960 -0.002 0.000 0.265 164 G HA3 0.088 4.047 3.960 -0.002 0.000 0.265 164 G C -3.195 171.392 174.900 -0.521 0.000 1.329 164 G CA -0.780 43.987 45.100 -0.554 0.000 1.017 164 G HN 0.550 nan 8.290 nan 0.000 0.472 165 P HA 0.548 nan 4.420 nan 0.000 0.274 165 P C -0.325 176.577 177.300 -0.664 0.000 1.231 165 P CA -0.117 62.406 63.100 -0.962 0.000 0.790 165 P CB 1.138 32.420 31.700 -0.697 0.000 0.951 166 C N 1.915 120.896 119.300 -0.532 0.000 2.779 166 C HA 0.602 5.060 4.460 -0.002 0.000 0.314 166 C C 0.003 174.889 174.990 -0.173 0.000 1.231 166 C CA -0.597 58.259 59.018 -0.269 0.000 1.652 166 C CB 1.395 29.053 27.740 -0.137 0.000 2.198 166 C HN 0.434 nan 8.230 nan 0.000 0.483 167 I N 2.103 122.650 120.570 -0.039 0.000 2.404 167 I HA 0.273 4.441 4.170 -0.002 0.000 0.293 167 I C -0.024 176.185 176.117 0.154 0.000 0.992 167 I CA -0.450 60.866 61.300 0.026 0.000 1.149 167 I CB 1.511 39.518 38.000 0.011 0.000 1.315 167 I HN 0.379 nan 8.210 nan 0.000 0.446 168 V N 6.400 126.439 119.914 0.207 0.000 2.450 168 V HA 0.145 4.263 4.120 -0.002 0.000 0.281 168 V C 1.130 177.335 176.094 0.186 0.000 1.019 168 V CA 0.310 62.779 62.300 0.282 0.000 1.062 168 V CB 0.533 32.525 31.823 0.283 0.000 0.979 168 V HN 0.990 nan 8.190 nan 0.000 0.477 169 A N 5.858 128.817 122.820 0.231 0.000 2.211 169 A HA 0.530 4.848 4.320 -0.002 0.000 0.208 169 A C 0.513 178.233 177.584 0.227 0.000 1.250 169 A CA 0.140 52.297 52.037 0.199 0.000 0.935 169 A CB 0.387 19.577 19.000 0.318 0.000 0.982 169 A HN 0.644 nan 8.150 nan 0.000 0.490 170 I N 1.814 122.543 120.570 0.264 0.000 2.499 170 I HA 0.308 4.477 4.170 -0.002 0.000 0.288 170 I C -1.181 174.994 176.117 0.097 0.000 1.048 170 I CA -0.973 60.424 61.300 0.162 0.000 1.062 170 I CB 2.086 40.167 38.000 0.135 0.000 1.238 170 I HN 0.307 nan 8.210 nan 0.000 0.426 171 D N 5.332 125.786 120.400 0.090 0.000 2.539 171 D HA 0.399 5.037 4.640 -0.002 0.000 0.276 171 D C 0.590 176.895 176.300 0.008 0.000 1.206 171 D CA -0.736 53.316 54.000 0.087 0.000 1.081 171 D CB 1.155 42.063 40.800 0.181 0.000 1.142 171 D HN 0.464 nan 8.370 nan 0.000 0.595 172 A N -1.163 121.608 122.820 -0.083 0.000 2.302 172 A HA 0.046 4.364 4.320 -0.002 0.000 0.219 172 A C 0.390 177.643 177.584 -0.551 0.000 1.243 172 A CA -0.067 51.788 52.037 -0.303 0.000 0.856 172 A CB -0.656 18.131 19.000 -0.355 0.000 0.893 172 A HN 0.545 nan 8.150 nan 0.000 0.491 173 H N -1.356 117.728 119.070 0.023 0.000 2.649 173 H HA 0.276 4.831 4.556 -0.002 0.000 0.258 173 H C 1.332 176.673 175.328 0.022 0.000 1.165 173 H CA 0.338 56.400 56.048 0.023 0.000 1.006 173 H CB 0.368 30.146 29.762 0.027 0.000 1.743 173 H HN 0.585 nan 8.280 nan 0.000 0.609 174 G N 1.621 110.465 108.800 0.073 0.000 2.143 174 G HA2 -0.258 3.700 3.960 -0.002 0.000 0.249 174 G HA3 -0.258 3.700 3.960 -0.002 0.000 0.249 174 G C -0.041 174.895 174.900 0.060 0.000 0.981 174 G CA -0.239 44.892 45.100 0.053 0.000 0.665 174 G HN 0.302 nan 8.290 nan 0.000 0.528 175 N N 0.313 119.061 118.700 0.080 0.000 2.473 175 N HA 0.603 5.341 4.740 -0.002 0.000 0.291 175 N C -0.625 174.925 175.510 0.066 0.000 1.083 175 N CA 0.355 53.446 53.050 0.068 0.000 0.951 175 N CB 1.750 40.284 38.487 0.078 0.000 1.164 175 N HN 0.255 nan 8.380 nan 0.000 0.480 176 S N 1.596 117.328 115.700 0.053 0.000 2.575 176 S HA 0.319 4.787 4.470 -0.002 0.000 0.278 176 S C 1.033 175.628 174.600 -0.009 0.000 1.139 176 S CA -0.671 57.571 58.200 0.069 0.000 0.954 176 S CB 0.660 63.929 63.200 0.116 0.000 1.054 176 S HN 0.480 nan 8.310 nan 0.000 0.483 177 L N 3.644 124.783 121.223 -0.140 0.000 2.265 177 L HA -0.074 4.265 4.340 -0.002 0.000 0.215 177 L C 0.887 177.560 176.870 -0.328 0.000 1.117 177 L CA 1.338 55.998 54.840 -0.301 0.000 0.782 177 L CB -0.431 41.333 42.059 -0.493 0.000 0.914 177 L HN 0.780 nan 8.230 nan 0.000 0.441 178 Y N -1.099 119.207 120.300 0.009 0.000 2.466 178 Y HA 0.104 4.653 4.550 -0.002 0.000 0.272 178 Y C 1.431 177.325 175.900 -0.010 0.000 1.169 178 Y CA -0.502 57.596 58.100 -0.004 0.000 1.285 178 Y CB -0.192 38.252 38.460 -0.026 0.000 1.078 178 Y HN 0.035 nan 8.280 nan 0.000 0.523 179 R N 1.720 122.280 120.500 0.099 0.000 2.484 179 R HA 0.178 4.516 4.340 -0.002 0.000 0.293 179 R C 0.298 176.624 176.300 0.042 0.000 1.023 179 R CA 0.207 56.343 56.100 0.061 0.000 1.037 179 R CB 0.262 30.584 30.300 0.036 0.000 0.951 179 R HN 0.111 nan 8.270 nan 0.000 0.418 180 R N 0.000 120.522 120.500 0.036 0.000 2.786 180 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 180 R CA 0.000 56.116 56.100 0.026 0.000 0.921 180 R CB 0.000 30.309 30.300 0.015 0.000 0.687 180 R HN 0.000 nan 8.270 nan 0.000 0.535