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 2guu_1_A DATA FIRST_RESID 21 DATA SEQUENCE LKIKLQKRRD EVNTCLCIGL DPDEADIKSF MQSEKQNGYQ SVKKNLSNSG DATA SEQUENCE XXXXXXXXXX XXXELFAPQM GGQMLLAETP PKEAQEKDEF FYFFNHFCFY DATA SEQUENCE IINETKEYAL AYKMNFAFYL PYGSLGVDVL KNVFDYLHHL NVPTILDIKM DATA SEQUENCE NDIGNTVKHY RKFIFDYLRS DSCTANIYMG TQMLRDICLD XXCKRYYSTF DATA SEQUENCE VLVKTTNADS HIFQNRLSLD GKEAYVVIAE EAQKMAKQLH LEENGEFVGF DATA SEQUENCE VVGANCYDEI KKIRELFPDC YILAPGVGAQ KGDLRKMLCN GYSKNYEKVL DATA SEQUENCE INVGRAITKS GSPQQAAREY HQQIKEVLAE LQ 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 21 L HA 0.000 nan 4.340 nan 0.000 0.249 21 L C 0.000 176.910 176.870 0.066 0.000 1.165 21 L CA 0.000 54.841 54.840 0.001 0.000 0.813 21 L CB 0.000 42.024 42.059 -0.059 0.000 0.961 22 K N 0.428 120.866 120.400 0.064 0.000 2.026 22 K HA 0.003 4.323 4.320 -0.001 0.000 0.208 22 K C 1.871 178.519 176.600 0.081 0.000 1.048 22 K CA 2.269 58.619 56.287 0.105 0.000 0.929 22 K CB -0.184 32.381 32.500 0.108 0.000 0.713 22 K HN 0.374 nan 8.250 nan 0.000 0.439 23 I N 1.236 121.827 120.570 0.036 0.000 2.226 23 I HA -0.281 3.888 4.170 -0.001 0.000 0.245 23 I C 2.564 178.688 176.117 0.012 0.000 1.100 23 I CA 1.171 62.479 61.300 0.014 0.000 1.374 23 I CB -0.198 37.799 38.000 -0.006 0.000 1.057 23 I HN 0.147 nan 8.210 nan 0.000 0.413 24 K N 1.331 121.741 120.400 0.015 0.000 2.032 24 K HA -0.190 4.129 4.320 -0.001 0.000 0.209 24 K C 2.191 178.808 176.600 0.027 0.000 1.048 24 K CA 1.547 57.840 56.287 0.011 0.000 0.927 24 K CB -0.112 32.394 32.500 0.010 0.000 0.712 24 K HN 0.248 nan 8.250 nan 0.000 0.441 25 L N 0.933 122.194 121.223 0.064 0.000 2.056 25 L HA -0.199 4.140 4.340 -0.001 0.000 0.207 25 L C 2.958 179.847 176.870 0.031 0.000 1.078 25 L CA 1.147 56.035 54.840 0.081 0.000 0.749 25 L CB -0.526 41.632 42.059 0.165 0.000 0.901 25 L HN 0.422 nan 8.230 nan 0.000 0.433 26 Q N 1.113 120.925 119.800 0.020 0.000 2.050 26 Q HA -0.241 4.099 4.340 -0.001 0.000 0.202 26 Q C 2.055 178.030 176.000 -0.042 0.000 0.980 26 Q CA 1.776 57.558 55.803 -0.035 0.000 0.840 26 Q CB -0.018 28.703 28.738 -0.028 0.000 0.898 26 Q HN 0.471 nan 8.270 nan 0.000 0.424 27 K N 0.078 120.465 120.400 -0.022 0.000 2.032 27 K HA -0.191 4.128 4.320 -0.001 0.000 0.209 27 K C 2.335 178.924 176.600 -0.019 0.000 1.048 27 K CA 1.505 57.779 56.287 -0.023 0.000 0.927 27 K CB -0.226 32.261 32.500 -0.021 0.000 0.712 27 K HN 0.016 nan 8.250 nan 0.000 0.441 28 R N 1.811 122.304 120.500 -0.012 0.000 2.073 28 R HA -0.100 4.240 4.340 -0.001 0.000 0.234 28 R C 2.156 178.461 176.300 0.007 0.000 1.134 28 R CA 1.522 57.621 56.100 -0.002 0.000 0.952 28 R CB -0.380 29.925 30.300 0.009 0.000 0.850 28 R HN 0.090 nan 8.270 nan 0.000 0.433 29 R N 0.067 120.558 120.500 -0.016 0.000 2.096 29 R HA -0.173 4.166 4.340 -0.001 0.000 0.240 29 R C 1.032 177.323 176.300 -0.015 0.000 1.139 29 R CA 2.270 58.343 56.100 -0.047 0.000 0.952 29 R CB -0.431 29.742 30.300 -0.212 0.000 0.854 29 R HN 0.277 nan 8.270 nan 0.000 0.436 30 D N -0.368 120.012 120.400 -0.033 0.000 2.269 30 D HA -0.142 4.498 4.640 -0.001 0.000 0.208 30 D C 1.662 177.980 176.300 0.030 0.000 0.963 30 D CA 1.026 55.025 54.000 -0.001 0.000 0.864 30 D CB -0.031 40.758 40.800 -0.018 0.000 0.936 30 D HN 0.535 nan 8.370 nan 0.000 0.505 31 E N 0.496 120.710 120.200 0.023 0.000 2.122 31 E HA -0.103 4.247 4.350 -0.001 0.000 0.190 31 E C 1.771 178.400 176.600 0.048 0.000 0.977 31 E CA 0.878 57.291 56.400 0.023 0.000 0.820 31 E CB 0.353 30.051 29.700 -0.002 0.000 0.770 31 E HN 0.186 nan 8.360 nan 0.000 0.462 32 V N -2.048 117.915 119.914 0.082 0.000 3.644 32 V HA 0.182 4.301 4.120 -0.001 0.000 0.267 32 V C 0.158 176.422 176.094 0.283 0.000 1.277 32 V CA 0.202 62.587 62.300 0.141 0.000 1.096 32 V CB -0.258 31.635 31.823 0.117 0.000 0.828 32 V HN 0.246 nan 8.190 nan 0.000 0.446 33 N N 1.041 119.886 118.700 0.242 0.000 2.738 33 N HA -0.162 4.578 4.740 -0.001 0.000 0.249 33 N C 0.117 175.773 175.510 0.243 0.000 1.047 33 N CA 1.504 54.731 53.050 0.295 0.000 0.707 33 N CB -1.443 37.186 38.487 0.236 0.000 0.937 33 N HN 0.784 nan 8.380 nan 0.000 0.545 34 T N -1.497 113.245 114.554 0.314 0.000 2.739 34 T HA 0.470 4.820 4.350 -0.001 0.000 0.303 34 T C 0.122 174.994 174.700 0.288 0.000 1.389 34 T CA 0.039 62.225 62.100 0.143 0.000 1.001 34 T CB 0.983 69.866 68.868 0.026 0.000 1.436 34 T HN 0.328 nan 8.240 nan 0.000 0.500 35 C N 2.176 121.578 119.300 0.170 0.000 3.115 35 C HA 0.685 5.144 4.460 -0.001 0.000 0.277 35 C C 0.262 175.286 174.990 0.058 0.000 1.460 35 C CA -0.725 58.390 59.018 0.161 0.000 1.789 35 C CB -1.871 25.993 27.740 0.207 0.000 2.674 35 C HN 0.699 nan 8.230 nan 0.000 0.582 36 L N 2.233 123.477 121.223 0.035 0.000 2.410 36 L HA 0.437 4.777 4.340 -0.001 0.000 0.273 36 L C 0.021 176.847 176.870 -0.073 0.000 1.144 36 L CA 0.211 55.040 54.840 -0.018 0.000 0.863 36 L CB 0.280 42.352 42.059 0.023 0.000 1.140 36 L HN 0.603 nan 8.230 nan 0.000 0.463 37 C N 7.466 126.693 119.300 -0.122 0.000 2.298 37 C HA 0.526 4.985 4.460 -0.001 0.000 0.323 37 C C -0.012 174.829 174.990 -0.249 0.000 1.284 37 C CA -1.102 57.807 59.018 -0.182 0.000 1.577 37 C CB -0.454 27.209 27.740 -0.128 0.000 2.249 37 C HN 0.676 nan 8.230 nan 0.000 0.497 38 I N 5.903 126.221 120.570 -0.420 0.000 2.416 38 I HA 0.302 4.472 4.170 -0.001 0.000 0.288 38 I C 1.172 177.174 176.117 -0.192 0.000 1.051 38 I CA 0.438 61.516 61.300 -0.371 0.000 1.375 38 I CB 0.419 38.051 38.000 -0.613 0.000 1.407 38 I HN 0.911 nan 8.210 nan 0.000 0.516 39 G N 6.593 115.331 108.800 -0.103 0.000 2.338 39 G HA2 0.462 4.421 3.960 -0.001 0.000 0.298 39 G HA3 0.462 4.421 3.960 -0.001 0.000 0.298 39 G C -0.842 174.067 174.900 0.015 0.000 1.140 39 G CA -0.300 44.779 45.100 -0.035 0.000 0.860 39 G HN 0.457 nan 8.290 nan 0.000 0.470 40 L N 2.295 123.565 121.223 0.079 0.000 2.408 40 L HA 0.497 4.836 4.340 -0.001 0.000 0.257 40 L C -1.075 175.867 176.870 0.120 0.000 1.053 40 L CA -0.903 54.008 54.840 0.119 0.000 0.922 40 L CB 1.265 43.431 42.059 0.178 0.000 1.261 40 L HN 0.294 nan 8.230 nan 0.000 0.458 41 D N 5.389 125.717 120.400 -0.120 0.000 2.517 41 D HA 0.336 4.976 4.640 -0.001 0.000 0.301 41 D C -2.561 173.411 176.300 -0.547 0.000 1.202 41 D CA -1.290 52.338 54.000 -0.621 0.000 0.910 41 D CB 0.920 40.968 40.800 -1.252 0.000 1.021 41 D HN 0.298 nan 8.370 nan 0.000 0.499 42 P HA 0.129 nan 4.420 nan 0.000 0.276 42 P C -0.246 177.051 177.300 -0.005 0.000 1.253 42 P CA -0.353 62.753 63.100 0.009 0.000 0.766 42 P CB 0.888 32.694 31.700 0.175 0.000 0.845 43 D N 0.579 120.984 120.400 0.009 0.000 2.478 43 D HA 0.112 4.752 4.640 -0.001 0.000 0.263 43 D C 1.011 177.296 176.300 -0.025 0.000 1.153 43 D CA -0.694 53.380 54.000 0.122 0.000 1.038 43 D CB 0.519 41.441 40.800 0.204 0.000 1.120 43 D HN 0.307 nan 8.370 nan 0.000 0.564 44 E N -0.544 119.699 120.200 0.073 0.000 2.110 44 E HA -0.202 4.148 4.350 -0.001 0.000 0.193 44 E C 1.934 178.528 176.600 -0.010 0.000 0.988 44 E CA 1.174 57.625 56.400 0.085 0.000 0.804 44 E CB -0.251 29.544 29.700 0.160 0.000 0.745 44 E HN 0.539 nan 8.360 nan 0.000 0.458 45 A N 1.293 124.099 122.820 -0.023 0.000 1.933 45 A HA -0.222 4.098 4.320 -0.001 0.000 0.218 45 A C 1.767 179.276 177.584 -0.124 0.000 1.175 45 A CA 1.825 53.834 52.037 -0.047 0.000 0.628 45 A CB -0.441 18.546 19.000 -0.021 0.000 0.814 45 A HN 0.268 nan 8.150 nan 0.000 0.444 46 D N 0.098 120.365 120.400 -0.222 0.000 2.097 46 D HA -0.123 4.517 4.640 -0.001 0.000 0.195 46 D C 1.897 177.832 176.300 -0.608 0.000 0.989 46 D CA 1.407 55.127 54.000 -0.467 0.000 0.827 46 D CB -0.351 40.031 40.800 -0.697 0.000 0.966 46 D HN 0.539 nan 8.370 nan 0.000 0.456 47 I N 0.848 121.105 120.570 -0.522 0.000 2.202 47 I HA -0.226 3.944 4.170 -0.001 0.000 0.242 47 I C 2.365 178.392 176.117 -0.150 0.000 1.091 47 I CA 1.083 62.135 61.300 -0.412 0.000 1.368 47 I CB -0.110 37.541 38.000 -0.582 0.000 1.058 47 I HN -0.122 nan 8.210 nan 0.000 0.410 48 K N 0.312 120.657 120.400 -0.092 0.000 2.032 48 K HA -0.196 4.124 4.320 -0.001 0.000 0.209 48 K C 2.382 178.933 176.600 -0.081 0.000 1.048 48 K CA 1.873 58.136 56.287 -0.041 0.000 0.927 48 K CB -0.310 32.190 32.500 0.001 0.000 0.712 48 K HN 0.213 nan 8.250 nan 0.000 0.441 49 S N 0.350 116.005 115.700 -0.075 0.000 2.382 49 S HA -0.168 4.302 4.470 -0.001 0.000 0.228 49 S C 1.831 176.414 174.600 -0.029 0.000 1.027 49 S CA 0.922 59.089 58.200 -0.055 0.000 0.991 49 S CB -0.328 62.852 63.200 -0.033 0.000 0.823 49 S HN 0.345 nan 8.310 nan 0.000 0.469 50 F N 1.870 121.724 119.950 -0.161 0.000 2.102 50 F HA 0.022 4.548 4.527 -0.001 0.000 0.298 50 F C 2.320 178.031 175.800 -0.147 0.000 1.105 50 F CA 2.046 59.995 58.000 -0.084 0.000 1.239 50 F CB -0.550 38.475 39.000 0.041 0.000 0.991 50 F HN 0.258 nan 8.300 nan 0.000 0.474 51 M N 0.085 119.517 119.600 -0.280 0.000 2.082 51 M HA -0.321 4.158 4.480 -0.001 0.000 0.258 51 M C 2.414 178.345 176.300 -0.614 0.000 1.069 51 M CA 2.207 56.995 55.300 -0.853 0.000 1.102 51 M CB -0.504 31.637 32.600 -0.766 0.000 1.336 51 M HN 0.378 nan 8.290 nan 0.000 0.404 52 Q N -0.415 119.175 119.800 -0.350 0.000 2.030 52 Q HA -0.219 4.120 4.340 -0.001 0.000 0.204 52 Q C 2.033 177.881 176.000 -0.253 0.000 0.986 52 Q CA 2.571 58.226 55.803 -0.246 0.000 0.843 52 Q CB -0.142 28.505 28.738 -0.151 0.000 0.904 52 Q HN 0.723 nan 8.270 nan 0.000 0.420 53 S N -0.621 114.928 115.700 -0.251 0.000 2.461 53 S HA -0.065 4.404 4.470 -0.001 0.000 0.228 53 S C 1.523 175.929 174.600 -0.323 0.000 1.005 53 S CA 0.602 58.664 58.200 -0.231 0.000 0.942 53 S CB -0.017 63.095 63.200 -0.147 0.000 0.776 53 S HN 0.295 nan 8.310 nan 0.000 0.514 54 E N 1.746 121.673 120.200 -0.456 0.000 2.112 54 E HA 0.029 4.379 4.350 -0.001 0.000 0.190 54 E C 1.985 178.231 176.600 -0.591 0.000 0.979 54 E CA 0.731 56.867 56.400 -0.441 0.000 0.814 54 E CB -0.196 29.306 29.700 -0.331 0.000 0.762 54 E HN 0.636 nan 8.360 nan 0.000 0.460 55 K N 0.740 120.846 120.400 -0.491 0.000 2.026 55 K HA -0.134 4.185 4.320 -0.001 0.000 0.208 55 K C 2.297 178.635 176.600 -0.436 0.000 1.048 55 K CA 1.180 57.171 56.287 -0.493 0.000 0.929 55 K CB -0.074 32.287 32.500 -0.233 0.000 0.713 55 K HN 0.127 nan 8.250 nan 0.000 0.439 56 Q N 0.666 120.284 119.800 -0.304 0.000 2.084 56 Q HA -0.157 4.182 4.340 -0.001 0.000 0.202 56 Q C 1.508 177.378 176.000 -0.216 0.000 0.978 56 Q CA 1.585 57.260 55.803 -0.214 0.000 0.844 56 Q CB -0.203 28.442 28.738 -0.155 0.000 0.898 56 Q HN 0.379 nan 8.270 nan 0.000 0.426 57 N N -0.590 117.959 118.700 -0.252 0.000 2.398 57 N HA 0.037 4.776 4.740 -0.001 0.000 0.188 57 N C 0.582 175.964 175.510 -0.213 0.000 1.122 57 N CA 0.878 53.813 53.050 -0.191 0.000 0.866 57 N CB 0.510 38.909 38.487 -0.147 0.000 0.970 57 N HN 0.232 nan 8.380 nan 0.000 0.462 58 G N 0.155 108.733 108.800 -0.370 0.000 2.182 58 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.248 58 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.248 58 G C -0.353 174.424 174.900 -0.205 0.000 1.042 58 G CA -0.004 44.892 45.100 -0.341 0.000 0.775 58 G HN 0.410 nan 8.290 nan 0.000 0.501 59 Y N -2.853 117.436 120.300 -0.019 0.000 3.689 59 Y HA -0.320 4.230 4.550 -0.001 0.000 0.221 59 Y C 1.913 177.806 175.900 -0.012 0.000 1.247 59 Y CA 1.308 59.405 58.100 -0.006 0.000 1.671 59 Y CB -2.487 36.004 38.460 0.050 0.000 1.521 59 Y HN 0.588 nan 8.280 nan 0.000 0.632 60 Q N -0.435 119.389 119.800 0.040 0.000 2.096 60 Q HA -0.201 4.139 4.340 -0.001 0.000 0.204 60 Q C 2.037 178.096 176.000 0.098 0.000 0.982 60 Q CA 1.933 57.771 55.803 0.058 0.000 0.850 60 Q CB -0.190 28.565 28.738 0.029 0.000 0.901 60 Q HN 0.647 nan 8.270 nan 0.000 0.422 61 S N 0.261 116.011 115.700 0.084 0.000 2.371 61 S HA -0.087 4.383 4.470 -0.001 0.000 0.224 61 S C 2.208 176.951 174.600 0.237 0.000 1.029 61 S CA 0.952 59.267 58.200 0.192 0.000 0.978 61 S CB -0.186 63.096 63.200 0.136 0.000 0.833 61 S HN 0.135 nan 8.310 nan 0.000 0.466 62 V N 2.770 122.775 119.914 0.153 0.000 2.282 62 V HA -0.271 3.849 4.120 -0.001 0.000 0.249 62 V C 2.254 178.362 176.094 0.023 0.000 1.057 62 V CA 1.783 64.057 62.300 -0.043 0.000 1.032 62 V CB -0.707 30.970 31.823 -0.244 0.000 0.645 62 V HN 0.487 nan 8.190 nan 0.000 0.447 63 K N -0.050 120.395 120.400 0.074 0.000 2.103 63 K HA -0.187 4.132 4.320 -0.001 0.000 0.207 63 K C 2.221 178.877 176.600 0.093 0.000 1.048 63 K CA 1.213 57.547 56.287 0.077 0.000 0.930 63 K CB -0.282 32.268 32.500 0.084 0.000 0.716 63 K HN 0.385 nan 8.250 nan 0.000 0.444 64 K N 0.906 121.381 120.400 0.125 0.000 2.097 64 K HA -0.075 4.245 4.320 -0.001 0.000 0.206 64 K C 1.762 178.446 176.600 0.140 0.000 1.049 64 K CA 1.012 57.381 56.287 0.136 0.000 0.933 64 K CB -0.277 32.328 32.500 0.175 0.000 0.717 64 K HN 0.160 nan 8.250 nan 0.000 0.442 65 N N 1.338 120.148 118.700 0.183 0.000 2.149 65 N HA -0.129 4.610 4.740 -0.001 0.000 0.188 65 N C 1.930 177.483 175.510 0.071 0.000 1.019 65 N CA 0.951 54.103 53.050 0.171 0.000 0.857 65 N CB -0.306 38.408 38.487 0.379 0.000 0.997 65 N HN 0.171 nan 8.380 nan 0.000 0.426 66 L N 0.351 121.626 121.223 0.087 0.000 2.156 66 L HA -0.059 4.281 4.340 -0.001 0.000 0.208 66 L C 2.294 179.183 176.870 0.031 0.000 1.095 66 L CA 1.081 55.950 54.840 0.047 0.000 0.770 66 L CB -0.326 41.765 42.059 0.054 0.000 0.914 66 L HN 0.240 nan 8.230 nan 0.000 0.439 67 S N -1.313 114.416 115.700 0.049 0.000 2.421 67 S HA 0.021 4.490 4.470 -0.001 0.000 0.224 67 S C 1.348 175.980 174.600 0.055 0.000 1.035 67 S CA 0.242 58.470 58.200 0.047 0.000 0.953 67 S CB -0.143 63.088 63.200 0.051 0.000 0.810 67 S HN 0.327 nan 8.310 nan 0.000 0.497 68 N N 2.110 120.849 118.700 0.066 0.000 2.279 68 N HA 0.201 4.941 4.740 -0.001 0.000 0.226 68 N C 0.498 176.073 175.510 0.109 0.000 1.126 68 N CA 0.546 53.643 53.050 0.079 0.000 0.846 68 N CB 0.627 39.164 38.487 0.083 0.000 1.050 68 N HN 0.649 nan 8.380 nan 0.000 0.502 69 S N -1.558 114.205 115.700 0.105 0.000 2.614 69 S HA 0.240 4.710 4.470 -0.001 0.000 0.230 69 S C 1.144 175.945 174.600 0.335 0.000 0.952 69 S CA -0.692 57.624 58.200 0.194 0.000 0.949 69 S CB -0.124 63.032 63.200 -0.074 0.000 0.786 69 S HN 0.200 nan 8.310 nan 0.000 0.478 85 L N 2.528 123.846 121.223 0.159 0.000 2.461 85 L HA 0.286 4.625 4.340 -0.001 0.000 0.272 85 L C 0.219 177.107 176.870 0.029 0.000 1.197 85 L CA -0.516 54.401 54.840 0.127 0.000 0.836 85 L CB 0.215 42.296 42.059 0.036 0.000 1.105 85 L HN 0.190 nan 8.230 nan 0.000 0.477 86 F N 2.587 122.358 119.950 -0.298 0.000 2.456 86 F HA 0.431 4.957 4.527 -0.001 0.000 0.358 86 F C 0.243 175.804 175.800 -0.399 0.000 1.095 86 F CA -0.895 56.713 58.000 -0.654 0.000 1.216 86 F CB 0.803 39.351 39.000 -0.753 0.000 1.125 86 F HN 0.415 nan 8.300 nan 0.000 0.549 87 A N 8.104 130.298 122.820 -1.044 0.000 2.316 87 A HA 0.558 4.877 4.320 -0.001 0.000 0.324 87 A C -2.624 174.206 177.584 -1.256 0.000 1.375 87 A CA -1.750 49.761 52.037 -0.877 0.000 0.882 87 A CB -0.421 18.318 19.000 -0.434 0.000 1.152 87 A HN 0.562 nan 8.150 nan 0.000 0.512 88 P HA 0.004 nan 4.420 nan 0.000 0.261 88 P C 0.498 177.627 177.300 -0.286 0.000 1.173 88 P CA 0.419 63.131 63.100 -0.647 0.000 0.760 88 P CB 0.532 32.125 31.700 -0.178 0.000 0.783 89 Q N 1.621 121.352 119.800 -0.115 0.000 2.269 89 Q HA 0.058 4.397 4.340 -0.001 0.000 0.201 89 Q C 0.200 176.226 176.000 0.043 0.000 0.946 89 Q CA 0.899 56.680 55.803 -0.038 0.000 0.877 89 Q CB 0.062 28.796 28.738 -0.006 0.000 0.963 89 Q HN 0.487 nan 8.270 nan 0.000 0.472 90 M N 0.294 119.968 119.600 0.124 0.000 2.055 90 M HA 0.299 4.778 4.480 -0.001 0.000 0.347 90 M C 0.337 176.804 176.300 0.279 0.000 1.123 90 M CA -0.018 55.400 55.300 0.196 0.000 1.035 90 M CB 0.320 33.090 32.600 0.283 0.000 1.484 90 M HN 0.338 nan 8.290 nan 0.000 0.428 91 G N 2.570 111.460 108.800 0.150 0.000 2.295 91 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.287 91 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.287 91 G C 0.878 175.888 174.900 0.183 0.000 1.055 91 G CA 0.373 45.575 45.100 0.171 0.000 0.922 91 G HN 0.980 nan 8.290 nan 0.000 0.503 92 G N -0.516 108.328 108.800 0.074 0.000 2.418 92 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.217 92 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.217 92 G C 1.544 176.453 174.900 0.015 0.000 1.158 92 G CA 1.674 46.772 45.100 -0.005 0.000 0.771 92 G HN 0.618 nan 8.290 nan 0.000 0.545 93 Q N 0.235 120.050 119.800 0.026 0.000 2.061 93 Q HA -0.126 4.214 4.340 -0.001 0.000 0.204 93 Q C 2.522 178.568 176.000 0.077 0.000 0.984 93 Q CA 2.129 57.951 55.803 0.031 0.000 0.846 93 Q CB -0.532 28.217 28.738 0.018 0.000 0.902 93 Q HN 0.746 nan 8.270 nan 0.000 0.421 94 M N -1.046 118.625 119.600 0.118 0.000 2.229 94 M HA -0.017 4.462 4.480 -0.001 0.000 0.264 94 M C 1.588 178.080 176.300 0.319 0.000 1.063 94 M CA 1.686 57.090 55.300 0.172 0.000 1.114 94 M CB -0.407 32.295 32.600 0.170 0.000 1.387 94 M HN 0.066 nan 8.290 nan 0.000 0.420 95 L N -0.008 121.390 121.223 0.291 0.000 2.109 95 L HA -0.019 4.320 4.340 -0.001 0.000 0.207 95 L C 2.171 179.212 176.870 0.284 0.000 1.086 95 L CA 0.957 55.956 54.840 0.266 0.000 0.760 95 L CB -0.584 41.520 42.059 0.074 0.000 0.910 95 L HN 0.385 nan 8.230 nan 0.000 0.437 96 L N -0.305 121.009 121.223 0.151 0.000 2.591 96 L HA 0.170 4.510 4.340 -0.001 0.000 0.228 96 L C 1.339 178.265 176.870 0.094 0.000 1.133 96 L CA -0.577 54.319 54.840 0.093 0.000 0.880 96 L CB -0.419 41.641 42.059 0.001 0.000 1.033 96 L HN 0.096 nan 8.230 nan 0.000 0.450 97 A N 0.276 123.171 122.820 0.126 0.000 2.507 97 A HA -0.011 4.308 4.320 -0.001 0.000 0.235 97 A C 1.339 178.943 177.584 0.033 0.000 1.070 97 A CA -0.116 51.960 52.037 0.064 0.000 0.768 97 A CB 0.301 19.328 19.000 0.044 0.000 1.011 97 A HN 0.216 nan 8.150 nan 0.000 0.502 98 E N 0.263 120.464 120.200 0.002 0.000 2.150 98 E HA -0.060 4.290 4.350 -0.001 0.000 0.193 98 E C 0.106 176.678 176.600 -0.046 0.000 0.985 98 E CA 1.397 57.791 56.400 -0.010 0.000 0.814 98 E CB -0.128 29.567 29.700 -0.007 0.000 0.752 98 E HN 0.661 nan 8.360 nan 0.000 0.466 99 T N 2.689 117.192 114.554 -0.085 0.000 2.881 99 T HA 0.315 4.664 4.350 -0.001 0.000 0.290 99 T C -2.519 172.009 174.700 -0.288 0.000 1.000 99 T CA -1.401 60.598 62.100 -0.169 0.000 0.978 99 T CB 2.488 71.288 68.868 -0.114 0.000 0.997 99 T HN -0.091 nan 8.240 nan 0.000 0.443 100 P HA 0.173 nan 4.420 nan 0.000 0.270 100 P C -2.509 174.451 177.300 -0.567 0.000 1.221 100 P CA -1.044 61.488 63.100 -0.947 0.000 0.788 100 P CB -0.589 30.484 31.700 -1.045 0.000 0.904 101 P HA 0.127 nan 4.420 nan 0.000 0.268 101 P C -0.242 176.993 177.300 -0.108 0.000 1.208 101 P CA 0.137 63.104 63.100 -0.222 0.000 0.777 101 P CB 0.451 32.076 31.700 -0.125 0.000 0.875 102 K N 0.988 121.364 120.400 -0.040 0.000 2.126 102 K HA 0.108 4.427 4.320 -0.001 0.000 0.257 102 K C 1.535 178.162 176.600 0.044 0.000 1.007 102 K CA -0.095 56.195 56.287 0.004 0.000 0.928 102 K CB 0.182 32.683 32.500 0.002 0.000 1.013 102 K HN 0.367 nan 8.250 nan 0.000 0.473 103 E N 0.834 121.067 120.200 0.056 0.000 2.268 103 E HA -0.190 4.159 4.350 -0.001 0.000 0.195 103 E C 1.423 178.058 176.600 0.059 0.000 0.995 103 E CA 0.994 57.437 56.400 0.071 0.000 0.836 103 E CB -0.077 29.658 29.700 0.059 0.000 0.763 103 E HN 0.637 nan 8.360 nan 0.000 0.491 104 A N 1.213 124.059 122.820 0.042 0.000 1.972 104 A HA -0.156 4.164 4.320 -0.001 0.000 0.219 104 A C 1.449 179.058 177.584 0.042 0.000 1.169 104 A CA 0.926 52.984 52.037 0.035 0.000 0.635 104 A CB -0.065 18.950 19.000 0.024 0.000 0.810 104 A HN 0.045 nan 8.150 nan 0.000 0.446 105 Q N 0.316 120.146 119.800 0.050 0.000 3.027 105 Q HA 0.229 4.568 4.340 -0.001 0.000 0.260 105 Q C 0.794 176.854 176.000 0.100 0.000 1.379 105 Q CA -0.025 55.815 55.803 0.062 0.000 1.038 105 Q CB 0.417 29.185 28.738 0.050 0.000 1.578 105 Q HN 0.674 nan 8.270 nan 0.000 0.571 106 E N 1.400 121.657 120.200 0.095 0.000 2.085 106 E HA -0.276 4.073 4.350 -0.001 0.000 0.194 106 E C 1.401 178.108 176.600 0.179 0.000 0.994 106 E CA 1.112 57.585 56.400 0.121 0.000 0.801 106 E CB 0.345 30.088 29.700 0.072 0.000 0.743 106 E HN 0.412 nan 8.360 nan 0.000 0.453 107 K N 0.434 120.925 120.400 0.151 0.000 2.001 107 K HA -0.177 4.143 4.320 -0.001 0.000 0.208 107 K C 1.670 178.442 176.600 0.288 0.000 1.048 107 K CA 1.817 58.224 56.287 0.200 0.000 0.932 107 K CB 0.001 32.576 32.500 0.126 0.000 0.715 107 K HN 0.002 nan 8.250 nan 0.000 0.437 108 D N 0.705 121.230 120.400 0.209 0.000 2.149 108 D HA -0.189 4.451 4.640 -0.001 0.000 0.198 108 D C 1.782 178.283 176.300 0.334 0.000 0.990 108 D CA 1.111 55.250 54.000 0.231 0.000 0.839 108 D CB -0.073 40.802 40.800 0.125 0.000 0.948 108 D HN 0.442 nan 8.370 nan 0.000 0.460 109 E N -0.751 119.631 120.200 0.303 0.000 2.072 109 E HA -0.161 4.188 4.350 -0.001 0.000 0.191 109 E C 1.966 178.887 176.600 0.536 0.000 0.985 109 E CA 0.396 57.020 56.400 0.374 0.000 0.801 109 E CB -0.136 29.763 29.700 0.332 0.000 0.750 109 E HN 0.188 nan 8.360 nan 0.000 0.452 110 F N 0.485 120.628 119.950 0.322 0.000 2.102 110 F HA -0.183 4.344 4.527 -0.001 0.000 0.298 110 F C 1.974 177.986 175.800 0.353 0.000 1.105 110 F CA 1.610 59.776 58.000 0.277 0.000 1.239 110 F CB -0.553 38.521 39.000 0.123 0.000 0.991 110 F HN 0.101 nan 8.300 nan 0.000 0.474 111 F N -0.282 119.835 119.950 0.279 0.000 2.091 111 F HA -0.309 4.218 4.527 -0.000 0.000 0.299 111 F C 2.357 178.226 175.800 0.115 0.000 1.103 111 F CA 2.217 60.327 58.000 0.182 0.000 1.228 111 F CB -1.154 37.963 39.000 0.196 0.000 0.984 111 F HN 0.167 nan 8.300 nan 0.000 0.477 112 Y N -0.330 120.031 120.300 0.101 0.000 2.128 112 Y HA -0.283 4.267 4.550 -0.001 0.000 0.284 112 Y C 1.991 177.777 175.900 -0.191 0.000 1.154 112 Y CA 2.257 60.292 58.100 -0.107 0.000 1.149 112 Y CB -0.800 37.559 38.460 -0.169 0.000 0.976 112 Y HN 0.099 nan 8.280 nan 0.000 0.505 113 F N -2.057 118.037 119.950 0.240 0.000 2.456 113 F HA -0.101 4.425 4.527 -0.001 0.000 0.298 113 F C 2.056 177.920 175.800 0.106 0.000 1.104 113 F CA 0.382 58.525 58.000 0.238 0.000 1.435 113 F CB -0.479 38.683 39.000 0.270 0.000 1.078 113 F HN 0.110 nan 8.300 nan 0.000 0.546 114 F N 1.596 121.411 119.950 -0.224 0.000 2.075 114 F HA -0.202 4.325 4.527 -0.001 0.000 0.297 114 F C 2.242 177.821 175.800 -0.368 0.000 1.113 114 F CA 1.514 59.300 58.000 -0.357 0.000 1.218 114 F CB -1.018 37.651 39.000 -0.552 0.000 0.984 114 F HN -0.069 nan 8.300 nan 0.000 0.472 115 N N -0.490 117.921 118.700 -0.481 0.000 2.084 115 N HA -0.205 4.534 4.740 -0.001 0.000 0.190 115 N C 1.900 176.712 175.510 -1.165 0.000 1.030 115 N CA 1.408 53.850 53.050 -1.013 0.000 0.849 115 N CB -0.631 37.155 38.487 -1.167 0.000 1.012 115 N HN 0.416 nan 8.380 nan 0.000 0.423 116 H N -0.473 118.277 119.070 -0.533 0.000 2.428 116 H HA -0.068 4.488 4.556 -0.001 0.000 0.296 116 H C 1.849 177.061 175.328 -0.193 0.000 1.062 116 H CA 0.513 56.442 56.048 -0.198 0.000 1.350 116 H CB -0.353 29.390 29.762 -0.032 0.000 1.403 116 H HN 0.207 nan 8.280 nan 0.000 0.533 117 F N 1.299 121.014 119.950 -0.393 0.000 2.069 117 F HA -0.259 4.268 4.527 -0.001 0.000 0.298 117 F C 2.488 178.105 175.800 -0.304 0.000 1.113 117 F CA 1.206 58.714 58.000 -0.820 0.000 1.214 117 F CB -0.803 37.870 39.000 -0.545 0.000 0.978 117 F HN 0.078 nan 8.300 nan 0.000 0.474 118 C N 0.432 119.546 119.300 -0.311 0.000 2.413 118 C HA -0.216 4.244 4.460 -0.001 0.000 0.276 118 C C 2.700 177.558 174.990 -0.219 0.000 1.236 118 C CA 0.909 59.741 59.018 -0.309 0.000 1.735 118 C CB -1.785 25.827 27.740 -0.214 0.000 2.031 118 C HN 0.491 nan 8.230 nan 0.000 0.474 119 F N 0.235 120.088 119.950 -0.162 0.000 2.134 119 F HA -0.092 4.434 4.527 -0.001 0.000 0.299 119 F C 2.314 178.099 175.800 -0.025 0.000 1.097 119 F CA 1.243 59.181 58.000 -0.104 0.000 1.264 119 F CB -1.775 37.118 39.000 -0.179 0.000 1.001 119 F HN 0.346 nan 8.300 nan 0.000 0.479 120 Y N 0.708 121.001 120.300 -0.012 0.000 2.145 120 Y HA -0.199 4.351 4.550 -0.001 0.000 0.286 120 Y C 2.241 178.064 175.900 -0.129 0.000 1.145 120 Y CA 1.337 59.410 58.100 -0.044 0.000 1.148 120 Y CB -0.557 37.826 38.460 -0.128 0.000 0.981 120 Y HN -0.091 nan 8.280 nan 0.000 0.507 121 I N 0.650 120.899 120.570 -0.534 0.000 2.208 121 I HA -0.308 3.861 4.170 -0.001 0.000 0.245 121 I C 2.502 178.486 176.117 -0.222 0.000 1.097 121 I CA 1.492 62.468 61.300 -0.540 0.000 1.363 121 I CB -1.314 36.379 38.000 -0.511 0.000 1.051 121 I HN 0.359 nan 8.210 nan 0.000 0.413 122 I N 0.936 121.415 120.570 -0.151 0.000 2.127 122 I HA -0.332 3.837 4.170 -0.001 0.000 0.241 122 I C 2.254 178.350 176.117 -0.036 0.000 1.075 122 I CA 1.406 62.621 61.300 -0.141 0.000 1.334 122 I CB -0.538 37.297 38.000 -0.274 0.000 1.040 122 I HN 0.255 nan 8.210 nan 0.000 0.405 123 N N 0.546 119.257 118.700 0.019 0.000 2.166 123 N HA -0.168 4.572 4.740 -0.001 0.000 0.186 123 N C 1.723 177.232 175.510 -0.001 0.000 1.019 123 N CA 1.105 54.181 53.050 0.044 0.000 0.856 123 N CB -0.315 38.244 38.487 0.119 0.000 0.993 123 N HN 0.372 nan 8.380 nan 0.000 0.426 124 E N -0.228 119.929 120.200 -0.072 0.000 2.204 124 E HA -0.071 4.278 4.350 -0.001 0.000 0.194 124 E C 1.601 178.209 176.600 0.012 0.000 0.989 124 E CA 1.233 57.586 56.400 -0.078 0.000 0.824 124 E CB -0.148 29.386 29.700 -0.277 0.000 0.756 124 E HN 0.610 nan 8.360 nan 0.000 0.477 125 T N -2.415 112.162 114.554 0.039 0.000 3.003 125 T HA 0.100 4.450 4.350 -0.001 0.000 0.261 125 T C 1.579 176.353 174.700 0.123 0.000 1.003 125 T CA -0.125 62.060 62.100 0.143 0.000 0.917 125 T CB 0.147 69.095 68.868 0.133 0.000 1.084 125 T HN 0.140 nan 8.240 nan 0.000 0.522 126 K N 2.368 122.820 120.400 0.086 0.000 2.147 126 K HA -0.147 4.172 4.320 -0.001 0.000 0.205 126 K C 2.042 178.602 176.600 -0.067 0.000 1.049 126 K CA 1.629 57.973 56.287 0.095 0.000 0.936 126 K CB -0.471 32.032 32.500 0.005 0.000 0.722 126 K HN 0.667 nan 8.250 nan 0.000 0.446 127 E N 0.499 120.549 120.200 -0.250 0.000 2.204 127 E HA -0.209 4.141 4.350 -0.001 0.000 0.195 127 E C 0.707 177.022 176.600 -0.475 0.000 0.990 127 E CA 1.036 57.172 56.400 -0.440 0.000 0.821 127 E CB -0.374 28.922 29.700 -0.673 0.000 0.750 127 E HN 0.547 nan 8.360 nan 0.000 0.477 128 Y N 0.827 121.096 120.300 -0.052 0.000 2.458 128 Y HA 0.449 4.998 4.550 -0.001 0.000 0.256 128 Y C 0.676 176.608 175.900 0.054 0.000 1.159 128 Y CA -0.200 57.889 58.100 -0.017 0.000 1.261 128 Y CB 0.569 39.013 38.460 -0.027 0.000 1.119 128 Y HN 0.077 nan 8.280 nan 0.000 0.524 129 A N 0.483 123.343 122.820 0.067 0.000 2.271 129 A HA 0.445 4.765 4.320 -0.001 0.000 0.317 129 A C 0.767 178.337 177.584 -0.023 0.000 1.245 129 A CA -0.431 51.564 52.037 -0.070 0.000 0.857 129 A CB 0.619 19.418 19.000 -0.335 0.000 1.175 129 A HN 0.319 nan 8.150 nan 0.000 0.512 130 L N 2.665 123.883 121.223 -0.009 0.000 2.156 130 L HA 0.387 4.727 4.340 -0.001 0.000 0.208 130 L C 0.841 177.710 176.870 -0.002 0.000 1.095 130 L CA 2.217 57.069 54.840 0.020 0.000 0.770 130 L CB -0.397 41.694 42.059 0.054 0.000 0.914 130 L HN 0.918 nan 8.230 nan 0.000 0.439 131 A N -3.131 119.641 122.820 -0.080 0.000 2.599 131 A HA 0.589 4.909 4.320 -0.001 0.000 0.290 131 A C -1.879 175.570 177.584 -0.225 0.000 1.101 131 A CA -0.532 51.478 52.037 -0.045 0.000 0.674 131 A CB 0.466 19.474 19.000 0.013 0.000 1.277 131 A HN 0.037 nan 8.150 nan 0.000 0.419 132 Y N 0.149 120.393 120.300 -0.093 0.000 2.446 132 Y HA 0.652 5.201 4.550 -0.001 0.000 0.345 132 Y C 0.173 176.004 175.900 -0.114 0.000 0.984 132 Y CA -0.410 57.619 58.100 -0.118 0.000 1.058 132 Y CB 2.427 40.777 38.460 -0.183 0.000 1.220 132 Y HN 0.684 nan 8.280 nan 0.000 0.455 133 K N 3.200 123.628 120.400 0.047 0.000 2.413 133 K HA 0.591 4.910 4.320 -0.001 0.000 0.257 133 K C -1.735 174.923 176.600 0.097 0.000 0.946 133 K CA -0.768 55.548 56.287 0.048 0.000 0.823 133 K CB 0.857 33.362 32.500 0.008 0.000 1.109 133 K HN 0.642 nan 8.250 nan 0.000 0.427 134 M N 3.364 123.047 119.600 0.138 0.000 2.149 134 M HA 0.269 4.748 4.480 -0.001 0.000 0.342 134 M C -0.384 176.132 176.300 0.361 0.000 1.068 134 M CA -0.564 54.883 55.300 0.245 0.000 0.991 134 M CB 1.354 34.052 32.600 0.163 0.000 1.596 134 M HN 0.413 nan 8.290 nan 0.000 0.439 135 N N 2.256 121.231 118.700 0.458 0.000 2.408 135 N HA 0.055 4.794 4.740 -0.001 0.000 0.257 135 N C 0.571 176.556 175.510 0.791 0.000 1.064 135 N CA 0.046 53.423 53.050 0.545 0.000 0.952 135 N CB 0.421 39.225 38.487 0.527 0.000 1.093 135 N HN 0.589 nan 8.380 nan 0.000 0.490 136 F N 4.513 124.726 119.950 0.438 0.000 2.115 136 F HA -0.252 4.275 4.527 -0.001 0.000 0.300 136 F C 2.097 178.165 175.800 0.447 0.000 1.092 136 F CA 1.725 59.977 58.000 0.420 0.000 1.245 136 F CB -0.741 38.419 39.000 0.266 0.000 0.995 136 F HN 0.661 nan 8.300 nan 0.000 0.481 137 A N -0.252 122.744 122.820 0.293 0.000 1.927 137 A HA -0.268 4.052 4.320 -0.001 0.000 0.220 137 A C 2.175 179.695 177.584 -0.107 0.000 1.185 137 A CA 2.037 54.039 52.037 -0.059 0.000 0.639 137 A CB -1.676 17.214 19.000 -0.183 0.000 0.820 137 A HN 0.415 nan 8.150 nan 0.000 0.451 138 F N -2.422 117.636 119.950 0.179 0.000 2.502 138 F HA -0.041 4.485 4.527 -0.001 0.000 0.298 138 F C 1.341 177.179 175.800 0.063 0.000 1.111 138 F CA 0.794 58.828 58.000 0.056 0.000 1.445 138 F CB -0.252 38.744 39.000 -0.006 0.000 1.081 138 F HN 0.302 nan 8.300 nan 0.000 0.558 139 Y N -1.092 119.472 120.300 0.441 0.000 2.524 139 Y HA 0.250 4.799 4.550 -0.001 0.000 0.266 139 Y C 1.431 177.493 175.900 0.270 0.000 1.180 139 Y CA -0.064 58.332 58.100 0.493 0.000 1.244 139 Y CB -0.063 38.672 38.460 0.458 0.000 1.125 139 Y HN 0.031 nan 8.280 nan 0.000 0.524 140 L N -0.620 120.676 121.223 0.122 0.000 2.500 140 L HA 0.152 4.491 4.340 -0.001 0.000 0.219 140 L C -0.766 176.005 176.870 -0.166 0.000 1.057 140 L CA -0.030 54.768 54.840 -0.070 0.000 0.854 140 L CB -0.791 41.103 42.059 -0.275 0.000 1.078 140 L HN 0.026 nan 8.230 nan 0.000 0.480 141 P HA -0.158 nan 4.420 nan 0.000 0.223 141 P C 0.365 177.348 177.300 -0.528 0.000 1.144 141 P CA 1.389 64.151 63.100 -0.563 0.000 0.783 141 P CB -0.049 31.155 31.700 -0.828 0.000 0.771 142 Y N -2.160 118.209 120.300 0.115 0.000 2.485 142 Y HA 0.441 4.991 4.550 -0.001 0.000 0.260 142 Y C 1.761 177.737 175.900 0.126 0.000 1.173 142 Y CA 0.091 58.265 58.100 0.124 0.000 1.252 142 Y CB -0.454 38.161 38.460 0.258 0.000 1.123 142 Y HN -0.049 nan 8.280 nan 0.000 0.524 143 G N 0.875 109.767 108.800 0.153 0.000 2.512 143 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.254 143 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.254 143 G C 1.296 176.304 174.900 0.180 0.000 1.199 143 G CA 0.390 45.563 45.100 0.122 0.000 0.941 143 G HN 0.540 nan 8.290 nan 0.000 0.569 144 S N -0.035 115.753 115.700 0.147 0.000 2.399 144 S HA -0.034 4.435 4.470 -0.001 0.000 0.231 144 S C 2.547 177.288 174.600 0.234 0.000 1.022 144 S CA 1.955 60.247 58.200 0.153 0.000 0.983 144 S CB -0.269 62.987 63.200 0.094 0.000 0.803 144 S HN 1.560 nan 8.310 nan 0.000 0.480 145 L N 2.033 123.423 121.223 0.279 0.000 2.010 145 L HA -0.108 4.231 4.340 -0.001 0.000 0.219 145 L C 2.526 179.694 176.870 0.496 0.000 1.077 145 L CA 2.095 57.171 54.840 0.394 0.000 0.773 145 L CB -1.088 41.251 42.059 0.467 0.000 0.892 145 L HN 0.462 nan 8.230 nan 0.000 0.436 146 G N -1.736 107.385 108.800 0.537 0.000 2.484 146 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.218 146 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.218 146 G C 1.425 176.585 174.900 0.434 0.000 1.130 146 G CA 0.713 46.136 45.100 0.538 0.000 0.784 146 G HN 0.343 nan 8.290 nan 0.000 0.543 147 V N 1.054 121.205 119.914 0.396 0.000 2.453 147 V HA -0.101 4.019 4.120 -0.001 0.000 0.247 147 V C 2.461 178.768 176.094 0.355 0.000 1.048 147 V CA 1.809 64.345 62.300 0.392 0.000 1.049 147 V CB -0.246 31.777 31.823 0.333 0.000 0.672 147 V HN 0.224 nan 8.190 nan 0.000 0.457 148 D N 0.200 120.806 120.400 0.343 0.000 2.144 148 D HA -0.130 4.509 4.640 -0.001 0.000 0.199 148 D C 2.181 178.661 176.300 0.299 0.000 0.984 148 D CA 1.193 55.412 54.000 0.366 0.000 0.834 148 D CB -0.188 40.871 40.800 0.432 0.000 0.955 148 D HN 0.304 nan 8.370 nan 0.000 0.465 149 V N 0.986 121.005 119.914 0.174 0.000 2.295 149 V HA -0.218 3.902 4.120 -0.001 0.000 0.246 149 V C 2.521 178.584 176.094 -0.050 0.000 1.049 149 V CA 1.077 63.268 62.300 -0.180 0.000 1.024 149 V CB -0.458 30.943 31.823 -0.705 0.000 0.648 149 V HN 0.141 nan 8.190 nan 0.000 0.447 150 L N 0.500 121.759 121.223 0.061 0.000 2.042 150 L HA -0.195 4.145 4.340 -0.001 0.000 0.210 150 L C 2.439 179.381 176.870 0.121 0.000 1.076 150 L CA 2.288 57.102 54.840 -0.045 0.000 0.749 150 L CB -0.725 41.305 42.059 -0.047 0.000 0.893 150 L HN 0.267 nan 8.230 nan 0.000 0.432 151 K N 0.048 120.550 120.400 0.170 0.000 2.032 151 K HA -0.203 4.117 4.320 -0.001 0.000 0.209 151 K C 1.926 178.619 176.600 0.156 0.000 1.048 151 K CA 1.921 58.291 56.287 0.137 0.000 0.927 151 K CB -0.579 32.044 32.500 0.204 0.000 0.712 151 K HN 0.376 nan 8.250 nan 0.000 0.441 152 N N 0.063 118.878 118.700 0.191 0.000 2.104 152 N HA -0.136 4.603 4.740 -0.001 0.000 0.190 152 N C 1.764 177.459 175.510 0.309 0.000 1.024 152 N CA 1.464 54.693 53.050 0.298 0.000 0.853 152 N CB -0.443 38.214 38.487 0.284 0.000 1.008 152 N HN 0.043 nan 8.380 nan 0.000 0.424 153 V N 0.555 120.573 119.914 0.173 0.000 2.261 153 V HA -0.212 3.908 4.120 -0.001 0.000 0.246 153 V C 1.926 178.005 176.094 -0.026 0.000 1.047 153 V CA 1.467 63.817 62.300 0.085 0.000 1.015 153 V CB -0.677 31.123 31.823 -0.039 0.000 0.642 153 V HN 0.147 nan 8.190 nan 0.000 0.446 154 F N 0.312 120.215 119.950 -0.079 0.000 2.171 154 F HA -0.161 4.366 4.527 -0.001 0.000 0.300 154 F C 2.325 178.089 175.800 -0.060 0.000 1.090 154 F CA 1.791 59.729 58.000 -0.103 0.000 1.293 154 F CB -0.351 38.551 39.000 -0.163 0.000 1.013 154 F HN 0.196 nan 8.300 nan 0.000 0.486 155 D N -1.050 119.436 120.400 0.144 0.000 2.117 155 D HA -0.219 4.421 4.640 -0.001 0.000 0.197 155 D C 1.982 178.265 176.300 -0.029 0.000 0.987 155 D CA 1.125 55.209 54.000 0.139 0.000 0.829 155 D CB -0.627 40.344 40.800 0.285 0.000 0.961 155 D HN 0.214 nan 8.370 nan 0.000 0.460 156 Y N 1.479 121.411 120.300 -0.613 0.000 2.145 156 Y HA -0.131 4.418 4.550 -0.001 0.000 0.286 156 Y C 2.163 177.760 175.900 -0.504 0.000 1.145 156 Y CA 1.118 58.504 58.100 -1.191 0.000 1.148 156 Y CB -0.639 37.116 38.460 -1.175 0.000 0.981 156 Y HN -0.062 nan 8.280 nan 0.000 0.507 157 L N -0.994 119.957 121.223 -0.453 0.000 2.083 157 L HA -0.261 4.078 4.340 -0.001 0.000 0.209 157 L C 2.678 179.401 176.870 -0.245 0.000 1.083 157 L CA 1.646 56.212 54.840 -0.458 0.000 0.752 157 L CB -0.873 40.917 42.059 -0.449 0.000 0.899 157 L HN 0.323 nan 8.230 nan 0.000 0.433 158 H N -0.539 118.430 119.070 -0.168 0.000 2.353 158 H HA -0.253 4.303 4.556 -0.001 0.000 0.300 158 H C 2.306 177.605 175.328 -0.049 0.000 1.090 158 H CA 2.318 58.328 56.048 -0.063 0.000 1.327 158 H CB 0.087 29.856 29.762 0.012 0.000 1.383 158 H HN 0.429 nan 8.280 nan 0.000 0.508 159 H N 0.473 119.533 119.070 -0.016 0.000 2.321 159 H HA -0.055 4.501 4.556 -0.001 0.000 0.300 159 H C 2.389 177.628 175.328 -0.148 0.000 1.087 159 H CA 1.814 57.853 56.048 -0.015 0.000 1.319 159 H CB -0.369 29.413 29.762 0.034 0.000 1.379 159 H HN 0.259 nan 8.280 nan 0.000 0.501 160 L N -0.221 120.786 121.223 -0.360 0.000 2.478 160 L HA -0.044 4.296 4.340 -0.001 0.000 0.223 160 L C 0.965 177.658 176.870 -0.296 0.000 1.140 160 L CA 0.783 55.380 54.840 -0.406 0.000 0.842 160 L CB -0.359 41.386 42.059 -0.524 0.000 0.953 160 L HN 0.444 nan 8.230 nan 0.000 0.452 161 N N -0.227 118.308 118.700 -0.275 0.000 2.725 161 N HA -0.177 4.562 4.740 -0.001 0.000 0.249 161 N C -0.475 174.933 175.510 -0.170 0.000 1.103 161 N CA 0.352 53.258 53.050 -0.240 0.000 0.707 161 N CB -1.158 37.200 38.487 -0.214 0.000 1.043 161 N HN 0.046 nan 8.380 nan 0.000 0.553 162 V N 0.812 120.625 119.914 -0.169 0.000 2.530 162 V HA 0.318 4.437 4.120 -0.001 0.000 0.282 162 V C -1.632 174.438 176.094 -0.041 0.000 1.048 162 V CA -1.148 61.104 62.300 -0.079 0.000 0.997 162 V CB 1.150 32.944 31.823 -0.048 0.000 0.987 162 V HN 0.133 nan 8.190 nan 0.000 0.477 163 P HA 0.120 nan 4.420 nan 0.000 0.264 163 P C -0.249 177.084 177.300 0.055 0.000 1.183 163 P CA 0.316 63.443 63.100 0.046 0.000 0.763 163 P CB 0.241 31.987 31.700 0.077 0.000 0.807 164 T N 0.716 115.311 114.554 0.068 0.000 2.876 164 T HA 0.789 5.139 4.350 -0.001 0.000 0.289 164 T C -0.425 174.361 174.700 0.144 0.000 1.014 164 T CA -0.790 61.325 62.100 0.026 0.000 0.986 164 T CB 0.871 69.697 68.868 -0.070 0.000 1.021 164 T HN 0.126 nan 8.240 nan 0.000 0.458 165 I N 2.468 123.111 120.570 0.122 0.000 2.499 165 I HA 0.401 4.571 4.170 -0.001 0.000 0.288 165 I C -1.089 175.178 176.117 0.250 0.000 1.048 165 I CA -1.187 60.226 61.300 0.188 0.000 1.062 165 I CB 2.150 40.224 38.000 0.124 0.000 1.238 165 I HN 0.500 nan 8.210 nan 0.000 0.426 166 L N 5.776 127.138 121.223 0.232 0.000 2.257 166 L HA 0.402 4.741 4.340 -0.001 0.000 0.290 166 L C -0.339 176.599 176.870 0.113 0.000 1.044 166 L CA 0.150 55.098 54.840 0.180 0.000 0.810 166 L CB 0.692 42.660 42.059 -0.152 0.000 1.193 166 L HN 0.437 nan 8.230 nan 0.000 0.425 167 D N 4.955 125.461 120.400 0.176 0.000 2.365 167 D HA 0.142 4.782 4.640 -0.001 0.000 0.237 167 D C 0.479 176.905 176.300 0.210 0.000 1.190 167 D CA 0.344 54.446 54.000 0.170 0.000 0.867 167 D CB 0.783 41.689 40.800 0.177 0.000 1.050 167 D HN 0.689 nan 8.370 nan 0.000 0.491 168 I N 1.820 122.473 120.570 0.137 0.000 4.774 168 I HA 0.105 4.274 4.170 -0.001 0.000 0.330 168 I C 0.121 176.288 176.117 0.083 0.000 1.287 168 I CA -0.259 61.128 61.300 0.145 0.000 1.311 168 I CB 0.138 38.140 38.000 0.002 0.000 1.315 168 I HN 0.233 nan 8.210 nan 0.000 0.459 169 K N 2.307 122.746 120.400 0.065 0.000 3.077 169 K HA -0.204 4.115 4.320 -0.001 0.000 0.264 169 K C 0.180 176.778 176.600 -0.003 0.000 1.008 169 K CA 0.787 57.108 56.287 0.058 0.000 0.740 169 K CB -1.784 30.765 32.500 0.081 0.000 1.273 169 K HN 0.555 nan 8.250 nan 0.000 0.477 170 M N 0.764 120.311 119.600 -0.089 0.000 2.248 170 M HA 0.216 4.696 4.480 -0.001 0.000 0.337 170 M C -0.052 176.175 176.300 -0.122 0.000 1.121 170 M CA 0.757 55.897 55.300 -0.266 0.000 1.155 170 M CB 0.519 32.812 32.600 -0.512 0.000 1.514 170 M HN 0.279 nan 8.290 nan 0.000 0.452 171 N N 0.188 118.834 118.700 -0.090 0.000 2.516 171 N HA 0.695 5.434 4.740 -0.001 0.000 0.268 171 N C -1.900 173.689 175.510 0.132 0.000 1.096 171 N CA -0.868 52.211 53.050 0.048 0.000 0.954 171 N CB 1.909 40.444 38.487 0.080 0.000 1.676 171 N HN 0.814 nan 8.380 nan 0.000 0.490 172 D N 0.200 120.692 120.400 0.153 0.000 3.010 172 D HA 0.268 4.907 4.640 -0.001 0.000 0.353 172 D C -0.957 175.414 176.300 0.118 0.000 1.415 172 D CA -0.501 53.596 54.000 0.162 0.000 0.864 172 D CB 1.227 42.172 40.800 0.242 0.000 1.445 172 D HN 0.580 nan 8.370 nan 0.000 0.516 173 I N -0.919 119.708 120.570 0.096 0.000 2.945 173 I HA 0.507 4.677 4.170 -0.001 0.000 0.292 173 I C 1.654 177.819 176.117 0.081 0.000 1.093 173 I CA -0.038 61.304 61.300 0.069 0.000 1.336 173 I CB 0.667 38.696 38.000 0.048 0.000 1.435 173 I HN 0.412 nan 8.210 nan 0.000 0.593 174 G N 2.505 111.343 108.800 0.063 0.000 2.529 174 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.219 174 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.219 174 G C 1.323 176.269 174.900 0.077 0.000 1.177 174 G CA 1.363 46.501 45.100 0.063 0.000 0.773 174 G HN 0.946 nan 8.290 nan 0.000 0.573 175 N N -0.179 118.565 118.700 0.073 0.000 2.166 175 N HA -0.121 4.618 4.740 -0.001 0.000 0.186 175 N C 2.121 177.732 175.510 0.167 0.000 1.019 175 N CA 1.757 54.865 53.050 0.097 0.000 0.856 175 N CB -0.106 38.425 38.487 0.073 0.000 0.993 175 N HN 0.285 nan 8.380 nan 0.000 0.426 176 T N 0.510 115.135 114.554 0.117 0.000 2.770 176 T HA -0.025 4.325 4.350 -0.001 0.000 0.263 176 T C 2.047 176.838 174.700 0.152 0.000 1.039 176 T CA 0.663 62.816 62.100 0.088 0.000 1.142 176 T CB -0.196 68.692 68.868 0.033 0.000 0.868 176 T HN 0.016 nan 8.240 nan 0.000 0.435 177 V N 1.831 121.871 119.914 0.209 0.000 2.453 177 V HA -0.253 3.866 4.120 -0.001 0.000 0.252 177 V C 2.395 178.610 176.094 0.202 0.000 1.068 177 V CA 1.646 64.115 62.300 0.283 0.000 1.070 177 V CB -0.571 31.372 31.823 0.201 0.000 0.664 177 V HN 0.511 nan 8.190 nan 0.000 0.461 178 K N -0.811 119.658 120.400 0.116 0.000 2.113 178 K HA -0.225 4.094 4.320 -0.001 0.000 0.208 178 K C 2.044 178.591 176.600 -0.088 0.000 1.047 178 K CA 2.004 58.284 56.287 -0.011 0.000 0.928 178 K CB -0.299 32.140 32.500 -0.102 0.000 0.716 178 K HN 0.606 nan 8.250 nan 0.000 0.446 179 H N -1.155 117.906 119.070 -0.014 0.000 2.395 179 H HA -0.040 4.515 4.556 -0.001 0.000 0.299 179 H C 1.595 176.910 175.328 -0.022 0.000 1.070 179 H CA 1.396 57.407 56.048 -0.063 0.000 1.356 179 H CB -0.177 29.490 29.762 -0.157 0.000 1.401 179 H HN 0.239 nan 8.280 nan 0.000 0.524 180 Y N 0.528 120.911 120.300 0.137 0.000 2.145 180 Y HA -0.244 4.306 4.550 -0.001 0.000 0.286 180 Y C 2.843 178.777 175.900 0.056 0.000 1.145 180 Y CA 1.043 59.201 58.100 0.098 0.000 1.148 180 Y CB 0.011 38.517 38.460 0.077 0.000 0.981 180 Y HN 0.047 nan 8.280 nan 0.000 0.507 181 R N 1.006 121.634 120.500 0.213 0.000 2.119 181 R HA -0.244 4.096 4.340 -0.001 0.000 0.246 181 R C 2.000 178.330 176.300 0.050 0.000 1.146 181 R CA 2.100 58.281 56.100 0.135 0.000 0.962 181 R CB -0.151 30.186 30.300 0.063 0.000 0.863 181 R HN 0.317 nan 8.270 nan 0.000 0.442 182 K N -0.590 119.834 120.400 0.040 0.000 2.026 182 K HA -0.180 4.140 4.320 -0.001 0.000 0.208 182 K C 1.950 178.606 176.600 0.093 0.000 1.048 182 K CA 1.641 57.949 56.287 0.036 0.000 0.929 182 K CB -0.381 32.122 32.500 0.006 0.000 0.713 182 K HN 0.116 nan 8.250 nan 0.000 0.439 183 F N 2.001 121.920 119.950 -0.051 0.000 2.046 183 F HA -0.190 4.337 4.527 -0.001 0.000 0.297 183 F C 1.870 177.562 175.800 -0.179 0.000 1.123 183 F CA 1.416 59.369 58.000 -0.078 0.000 1.199 183 F CB -0.349 38.590 39.000 -0.101 0.000 0.972 183 F HN -0.107 nan 8.300 nan 0.000 0.474 184 I N -1.248 119.035 120.570 -0.478 0.000 2.202 184 I HA -0.287 3.883 4.170 -0.001 0.000 0.242 184 I C 1.987 177.558 176.117 -0.909 0.000 1.091 184 I CA 1.429 62.168 61.300 -0.934 0.000 1.368 184 I CB -0.501 36.910 38.000 -0.982 0.000 1.058 184 I HN 0.074 nan 8.210 nan 0.000 0.410 185 F N -0.040 119.689 119.950 -0.369 0.000 2.559 185 F HA 0.023 4.550 4.527 -0.001 0.000 0.286 185 F C 2.069 177.742 175.800 -0.213 0.000 1.108 185 F CA 0.419 58.194 58.000 -0.375 0.000 1.436 185 F CB -0.262 38.228 39.000 -0.849 0.000 1.130 185 F HN -0.028 nan 8.300 nan 0.000 0.584 186 D N -1.135 119.258 120.400 -0.013 0.000 2.202 186 D HA -0.121 4.518 4.640 -0.001 0.000 0.214 186 D C 1.883 178.180 176.300 -0.006 0.000 0.967 186 D CA 1.073 55.089 54.000 0.027 0.000 0.871 186 D CB -0.660 40.175 40.800 0.058 0.000 1.020 186 D HN 0.176 nan 8.370 nan 0.000 0.474 187 Y N 1.470 121.688 120.300 -0.136 0.000 2.153 187 Y HA 0.022 4.572 4.550 -0.001 0.000 0.289 187 Y C 2.183 177.938 175.900 -0.241 0.000 1.119 187 Y CA 1.240 59.260 58.100 -0.133 0.000 1.116 187 Y CB -0.333 38.105 38.460 -0.038 0.000 1.004 187 Y HN -0.168 nan 8.280 nan 0.000 0.501 188 L N -0.035 120.900 121.223 -0.480 0.000 2.313 188 L HA -0.040 4.299 4.340 -0.001 0.000 0.214 188 L C 0.631 177.277 176.870 -0.374 0.000 1.119 188 L CA 0.847 55.303 54.840 -0.641 0.000 0.809 188 L CB -0.299 41.033 42.059 -1.211 0.000 0.933 188 L HN 0.192 nan 8.230 nan 0.000 0.449 189 R N -0.202 120.142 120.500 -0.260 0.000 3.525 189 R HA -0.150 4.190 4.340 -0.001 0.000 0.276 189 R C 0.435 176.792 176.300 0.094 0.000 1.116 189 R CA 0.359 56.434 56.100 -0.041 0.000 0.745 189 R CB -2.318 27.937 30.300 -0.075 0.000 1.185 189 R HN 0.228 nan 8.270 nan 0.000 0.454 190 S N 0.045 115.691 115.700 -0.091 0.000 2.568 190 S HA 0.007 4.477 4.470 -0.001 0.000 0.282 190 S C 1.255 175.999 174.600 0.240 0.000 1.338 190 S CA -0.511 57.718 58.200 0.048 0.000 1.045 190 S CB 0.727 63.728 63.200 -0.331 0.000 0.873 190 S HN 0.189 nan 8.310 nan 0.000 0.516 191 D N 1.306 121.868 120.400 0.271 0.000 2.183 191 D HA 0.057 4.697 4.640 -0.001 0.000 0.203 191 D C 0.719 177.244 176.300 0.374 0.000 0.969 191 D CA 1.075 55.244 54.000 0.281 0.000 0.842 191 D CB 0.124 41.033 40.800 0.182 0.000 0.957 191 D HN 0.617 nan 8.370 nan 0.000 0.484 192 S N -1.341 114.555 115.700 0.327 0.000 2.643 192 S HA 0.595 5.064 4.470 -0.001 0.000 0.270 192 S C -0.509 174.193 174.600 0.171 0.000 1.166 192 S CA -0.964 57.441 58.200 0.340 0.000 0.815 192 S CB 2.061 65.428 63.200 0.278 0.000 1.139 192 S HN 0.317 nan 8.310 nan 0.000 0.472 193 C N -0.280 119.152 119.300 0.219 0.000 3.318 193 C HA 0.981 5.440 4.460 -0.001 0.000 0.329 193 C C 0.075 175.215 174.990 0.249 0.000 1.449 193 C CA -0.103 58.985 59.018 0.117 0.000 1.397 193 C CB 0.725 28.416 27.740 -0.082 0.000 1.810 193 C HN 1.321 nan 8.230 nan 0.000 0.449 194 T N -0.502 114.156 114.554 0.173 0.000 2.925 194 T HA 0.845 5.194 4.350 -0.001 0.000 0.285 194 T C -0.330 174.444 174.700 0.124 0.000 1.021 194 T CA 0.126 62.346 62.100 0.199 0.000 1.042 194 T CB 1.470 70.434 68.868 0.160 0.000 1.037 194 T HN 2.251 nan 8.240 nan 0.000 0.481 195 A N 1.767 124.669 122.820 0.137 0.000 2.572 195 A HA 0.731 5.051 4.320 -0.001 0.000 0.295 195 A C -1.110 176.542 177.584 0.114 0.000 1.072 195 A CA -0.961 51.133 52.037 0.094 0.000 0.691 195 A CB 1.678 20.734 19.000 0.093 0.000 1.291 195 A HN 0.823 nan 8.150 nan 0.000 0.404 196 N N 1.508 120.265 118.700 0.096 0.000 2.443 196 N HA 0.387 5.126 4.740 -0.001 0.000 0.269 196 N C -0.237 175.350 175.510 0.129 0.000 0.985 196 N CA -0.552 52.569 53.050 0.119 0.000 0.921 196 N CB 1.153 39.703 38.487 0.105 0.000 1.195 196 N HN 0.728 nan 8.380 nan 0.000 0.492 197 I N 1.548 122.204 120.570 0.143 0.000 3.856 197 I HA 0.195 4.364 4.170 -0.001 0.000 0.333 197 I C 0.928 177.119 176.117 0.124 0.000 1.525 197 I CA -0.662 60.710 61.300 0.120 0.000 1.173 197 I CB -0.335 37.726 38.000 0.101 0.000 1.175 197 I HN 0.346 nan 8.210 nan 0.000 0.424 198 Y N 2.159 122.483 120.300 0.041 0.000 2.193 198 Y HA -0.231 4.319 4.550 -0.001 0.000 0.285 198 Y C 2.208 178.116 175.900 0.013 0.000 1.166 198 Y CA 1.937 60.048 58.100 0.019 0.000 1.181 198 Y CB -0.132 38.327 38.460 -0.001 0.000 0.976 198 Y HN 0.260 nan 8.280 nan 0.000 0.520 199 M N -0.149 119.406 119.600 -0.075 0.000 2.358 199 M HA 0.047 4.527 4.480 -0.001 0.000 0.264 199 M C 0.959 177.181 176.300 -0.131 0.000 1.064 199 M CA 1.340 56.552 55.300 -0.146 0.000 1.093 199 M CB -0.428 32.172 32.600 -0.001 0.000 1.401 199 M HN 0.456 nan 8.290 nan 0.000 0.440 200 G N -1.075 107.682 108.800 -0.072 0.000 2.340 200 G HA2 -0.076 3.884 3.960 -0.001 0.000 0.527 200 G HA3 -0.076 3.884 3.960 -0.001 0.000 0.527 200 G C 0.075 174.979 174.900 0.006 0.000 1.381 200 G CA -0.230 44.846 45.100 -0.039 0.000 1.001 200 G HN 0.161 nan 8.290 nan 0.000 0.626 201 T N -2.431 112.132 114.554 0.015 0.000 3.065 201 T HA 0.112 4.462 4.350 -0.001 0.000 0.252 201 T C 1.880 176.596 174.700 0.026 0.000 1.099 201 T CA 1.575 63.693 62.100 0.031 0.000 1.063 201 T CB 0.376 69.266 68.868 0.037 0.000 0.948 201 T HN 0.610 nan 8.240 nan 0.000 0.506 202 Q N 1.308 121.119 119.800 0.019 0.000 2.226 202 Q HA 0.078 4.418 4.340 -0.001 0.000 0.204 202 Q C 2.151 178.165 176.000 0.023 0.000 0.975 202 Q CA 1.222 57.036 55.803 0.018 0.000 0.866 202 Q CB -0.673 28.073 28.738 0.013 0.000 0.915 202 Q HN 0.608 nan 8.270 nan 0.000 0.440 203 M N -0.581 119.037 119.600 0.030 0.000 2.192 203 M HA -0.231 4.249 4.480 -0.001 0.000 0.259 203 M C 1.403 177.728 176.300 0.041 0.000 1.071 203 M CA 1.486 56.812 55.300 0.043 0.000 1.082 203 M CB -0.098 32.533 32.600 0.053 0.000 1.373 203 M HN 0.379 nan 8.290 nan 0.000 0.408 204 L N -0.709 120.533 121.223 0.033 0.000 2.191 204 L HA -0.222 4.117 4.340 -0.001 0.000 0.212 204 L C 2.689 179.564 176.870 0.008 0.000 1.103 204 L CA 0.942 55.795 54.840 0.022 0.000 0.769 204 L CB -0.870 41.199 42.059 0.016 0.000 0.908 204 L HN 0.359 nan 8.230 nan 0.000 0.438 205 R N 0.375 120.880 120.500 0.008 0.000 2.152 205 R HA -0.164 4.175 4.340 -0.001 0.000 0.232 205 R C 1.090 177.381 176.300 -0.014 0.000 1.117 205 R CA 1.516 57.611 56.100 -0.008 0.000 0.981 205 R CB -0.153 30.147 30.300 -0.001 0.000 0.870 205 R HN 0.419 nan 8.270 nan 0.000 0.451 206 D N -0.336 120.070 120.400 0.010 0.000 2.367 206 D HA -0.035 4.605 4.640 -0.001 0.000 0.207 206 D C 1.471 177.789 176.300 0.031 0.000 1.034 206 D CA 0.240 54.250 54.000 0.017 0.000 0.861 206 D CB 0.333 41.154 40.800 0.035 0.000 0.943 206 D HN 0.212 nan 8.370 nan 0.000 0.515 207 I N -0.199 120.393 120.570 0.038 0.000 3.081 207 I HA -0.041 4.129 4.170 -0.001 0.000 0.274 207 I C 1.639 177.749 176.117 -0.010 0.000 1.178 207 I CA 0.811 62.146 61.300 0.059 0.000 1.460 207 I CB 0.259 38.322 38.000 0.105 0.000 1.137 207 I HN -0.139 nan 8.210 nan 0.000 0.443 208 C N 0.633 119.919 119.300 -0.024 0.000 2.696 208 C HA 0.412 4.872 4.460 -0.001 0.000 0.264 208 C C 0.446 175.381 174.990 -0.092 0.000 1.288 208 C CA -0.290 58.691 59.018 -0.063 0.000 1.717 208 C CB -1.268 26.425 27.740 -0.078 0.000 1.893 208 C HN 0.207 nan 8.230 nan 0.000 0.577 209 L N 0.415 121.583 121.223 -0.092 0.000 2.409 209 L HA 0.468 4.808 4.340 -0.001 0.000 0.262 209 L C -0.211 176.613 176.870 -0.076 0.000 0.992 209 L CA 0.026 54.705 54.840 -0.269 0.000 0.817 209 L CB 0.969 42.817 42.059 -0.353 0.000 1.350 209 L HN -0.024 nan 8.230 nan 0.000 0.411 214 K N 0.319 120.620 120.400 -0.164 0.000 2.387 214 K HA 0.283 4.603 4.320 -0.001 0.000 0.197 214 K C 0.177 176.751 176.600 -0.045 0.000 1.127 214 K CA 0.069 56.332 56.287 -0.039 0.000 0.950 214 K CB 0.291 32.779 32.500 -0.021 0.000 1.017 214 K HN 0.231 nan 8.250 nan 0.000 0.519 215 R N 0.605 120.965 120.500 -0.233 0.000 2.474 215 R HA 0.379 4.718 4.340 -0.001 0.000 0.295 215 R C -0.956 174.886 176.300 -0.763 0.000 0.980 215 R CA -0.574 55.317 56.100 -0.349 0.000 0.934 215 R CB 0.595 30.700 30.300 -0.325 0.000 1.101 215 R HN -0.009 nan 8.270 nan 0.000 0.469 216 Y N 1.618 121.438 120.300 -0.799 0.000 2.462 216 Y HA 0.464 5.013 4.550 -0.001 0.000 0.346 216 Y C -0.558 174.707 175.900 -1.058 0.000 0.976 216 Y CA -0.707 56.959 58.100 -0.723 0.000 1.044 216 Y CB 1.894 40.118 38.460 -0.393 0.000 1.230 216 Y HN 0.414 nan 8.280 nan 0.000 0.455 217 Y N -0.464 119.622 120.300 -0.356 0.000 2.553 217 Y HA 0.571 5.121 4.550 -0.001 0.000 0.347 217 Y C -0.256 175.321 175.900 -0.539 0.000 1.019 217 Y CA -1.241 56.479 58.100 -0.635 0.000 1.032 217 Y CB 2.142 39.746 38.460 -1.426 0.000 1.284 217 Y HN 0.388 nan 8.280 nan 0.000 0.466 218 S N 0.502 115.979 115.700 -0.371 0.000 2.565 218 S HA 0.717 5.186 4.470 -0.001 0.000 0.290 218 S C -0.478 173.923 174.600 -0.332 0.000 1.150 218 S CA -0.560 57.267 58.200 -0.621 0.000 1.058 218 S CB 1.697 64.156 63.200 -1.235 0.000 1.032 218 S HN 0.626 nan 8.310 nan 0.000 0.510 219 T N 1.470 115.780 114.554 -0.408 0.000 2.883 219 T HA 0.688 5.037 4.350 -0.001 0.000 0.301 219 T C -1.925 172.614 174.700 -0.268 0.000 1.158 219 T CA -0.518 61.499 62.100 -0.138 0.000 1.007 219 T CB 0.437 69.320 68.868 0.026 0.000 1.186 219 T HN 0.348 nan 8.240 nan 0.000 0.499 220 F N 2.607 122.609 119.950 0.087 0.000 2.449 220 F HA 0.547 5.074 4.527 -0.001 0.000 0.342 220 F C 0.377 176.254 175.800 0.128 0.000 1.127 220 F CA -0.877 57.197 58.000 0.125 0.000 0.975 220 F CB 1.841 40.937 39.000 0.160 0.000 1.146 220 F HN 0.396 nan 8.300 nan 0.000 0.444 221 V N 2.342 122.439 119.914 0.304 0.000 2.567 221 V HA 0.485 4.604 4.120 -0.001 0.000 0.289 221 V C -0.052 176.226 176.094 0.308 0.000 1.049 221 V CA -1.073 61.390 62.300 0.272 0.000 0.969 221 V CB 1.291 33.263 31.823 0.248 0.000 0.995 221 V HN 0.612 nan 8.190 nan 0.000 0.471 222 L N 4.333 125.692 121.223 0.227 0.000 2.477 222 L HA 0.164 4.503 4.340 -0.001 0.000 0.272 222 L C 0.940 177.923 176.870 0.187 0.000 1.157 222 L CA -0.014 54.941 54.840 0.191 0.000 0.889 222 L CB 0.857 43.004 42.059 0.146 0.000 1.158 222 L HN 0.673 nan 8.230 nan 0.000 0.473 223 V N 2.116 122.132 119.914 0.170 0.000 2.735 223 V HA 0.145 4.264 4.120 -0.001 0.000 0.234 223 V C 0.294 176.446 176.094 0.097 0.000 1.121 223 V CA 0.668 63.042 62.300 0.123 0.000 1.160 223 V CB 0.284 32.129 31.823 0.036 0.000 0.908 223 V HN 0.668 nan 8.190 nan 0.000 0.495 224 K N 1.383 121.802 120.400 0.032 0.000 2.507 224 K HA 0.521 4.840 4.320 -0.001 0.000 0.251 224 K C -0.549 176.034 176.600 -0.029 0.000 0.943 224 K CA -0.100 56.156 56.287 -0.051 0.000 0.794 224 K CB 1.696 34.062 32.500 -0.224 0.000 1.188 224 K HN 0.491 nan 8.250 nan 0.000 0.428 225 T N -0.676 113.866 114.554 -0.020 0.000 2.949 225 T HA 0.313 4.663 4.350 -0.001 0.000 0.287 225 T C 1.038 175.718 174.700 -0.034 0.000 1.034 225 T CA -0.188 61.907 62.100 -0.009 0.000 1.018 225 T CB 1.319 70.200 68.868 0.021 0.000 1.135 225 T HN 0.577 nan 8.240 nan 0.000 0.532 226 T N -1.561 112.978 114.554 -0.025 0.000 3.067 226 T HA 0.032 4.382 4.350 -0.001 0.000 0.261 226 T C 0.883 175.568 174.700 -0.024 0.000 1.110 226 T CA -0.227 61.850 62.100 -0.039 0.000 1.113 226 T CB -0.672 68.179 68.868 -0.027 0.000 0.917 226 T HN 0.793 nan 8.240 nan 0.000 0.499 227 N N 1.804 120.496 118.700 -0.013 0.000 2.416 227 N HA 0.194 4.934 4.740 -0.001 0.000 0.246 227 N C 1.392 176.894 175.510 -0.013 0.000 1.260 227 N CA 0.415 53.459 53.050 -0.011 0.000 0.897 227 N CB 1.107 39.586 38.487 -0.013 0.000 1.110 227 N HN 0.190 nan 8.380 nan 0.000 0.439 228 A N 0.981 123.799 122.820 -0.003 0.000 1.972 228 A HA -0.220 4.099 4.320 -0.001 0.000 0.219 228 A C 1.280 178.888 177.584 0.040 0.000 1.169 228 A CA 1.764 53.816 52.037 0.026 0.000 0.635 228 A CB -0.461 18.554 19.000 0.025 0.000 0.810 228 A HN 0.878 nan 8.150 nan 0.000 0.446 229 D N -0.469 119.884 120.400 -0.078 0.000 2.388 229 D HA -0.001 4.638 4.640 -0.001 0.000 0.221 229 D C 1.346 177.366 176.300 -0.466 0.000 1.133 229 D CA 0.832 54.648 54.000 -0.305 0.000 0.831 229 D CB -0.638 40.001 40.800 -0.268 0.000 0.962 229 D HN 0.420 nan 8.370 nan 0.000 0.502 230 S N 0.787 116.360 115.700 -0.212 0.000 2.469 230 S HA -0.238 4.232 4.470 -0.001 0.000 0.238 230 S C 1.859 176.364 174.600 -0.159 0.000 0.998 230 S CA 0.792 58.902 58.200 -0.149 0.000 0.957 230 S CB -1.149 62.021 63.200 -0.050 0.000 0.764 230 S HN 0.602 nan 8.310 nan 0.000 0.514 231 H N 2.016 121.033 119.070 -0.088 0.000 2.495 231 H HA 0.089 4.644 4.556 -0.001 0.000 0.287 231 H C 2.196 177.471 175.328 -0.089 0.000 1.033 231 H CA 1.068 57.077 56.048 -0.064 0.000 1.307 231 H CB -0.787 28.942 29.762 -0.055 0.000 1.401 231 H HN 0.698 nan 8.280 nan 0.000 0.555 232 I N -1.674 118.533 120.570 -0.605 0.000 2.335 232 I HA -0.200 3.970 4.170 -0.001 0.000 0.251 232 I C 1.204 177.074 176.117 -0.411 0.000 1.129 232 I CA 1.595 62.557 61.300 -0.564 0.000 1.402 232 I CB -0.470 37.000 38.000 -0.882 0.000 1.069 232 I HN -0.069 nan 8.210 nan 0.000 0.424 233 F N 0.651 120.580 119.950 -0.035 0.000 2.592 233 F HA 0.237 4.764 4.527 -0.001 0.000 0.280 233 F C 2.510 178.349 175.800 0.065 0.000 1.083 233 F CA 0.022 58.032 58.000 0.016 0.000 1.365 233 F CB -0.742 38.252 39.000 -0.010 0.000 1.100 233 F HN -0.066 nan 8.300 nan 0.000 0.633 234 Q N 0.334 120.264 119.800 0.217 0.000 2.297 234 Q HA -0.070 4.270 4.340 -0.001 0.000 0.204 234 Q C 0.909 177.068 176.000 0.265 0.000 0.962 234 Q CA 1.551 57.486 55.803 0.220 0.000 0.879 234 Q CB -0.179 28.646 28.738 0.145 0.000 0.947 234 Q HN 0.468 nan 8.270 nan 0.000 0.462 235 N N -1.216 117.611 118.700 0.213 0.000 2.503 235 N HA 0.067 4.807 4.740 -0.001 0.000 0.210 235 N C 1.207 176.822 175.510 0.175 0.000 1.077 235 N CA -0.183 53.004 53.050 0.229 0.000 0.855 235 N CB 0.392 38.991 38.487 0.188 0.000 1.323 235 N HN -0.078 nan 8.380 nan 0.000 0.452 236 R N 0.735 121.328 120.500 0.155 0.000 2.090 236 R HA 0.120 4.460 4.340 -0.001 0.000 0.228 236 R C 0.275 176.654 176.300 0.131 0.000 1.110 236 R CA 0.382 56.559 56.100 0.129 0.000 0.973 236 R CB -0.737 29.631 30.300 0.115 0.000 0.869 236 R HN 0.254 nan 8.270 nan 0.000 0.440 237 L N 1.670 122.990 121.223 0.163 0.000 2.417 237 L HA 0.077 4.417 4.340 -0.001 0.000 0.268 237 L C 0.598 177.535 176.870 0.110 0.000 1.158 237 L CA -0.015 54.912 54.840 0.145 0.000 0.819 237 L CB 0.933 43.098 42.059 0.176 0.000 1.112 237 L HN 0.151 nan 8.230 nan 0.000 0.458 238 S N 2.540 118.288 115.700 0.080 0.000 2.625 238 S HA 0.781 5.251 4.470 -0.001 0.000 0.271 238 S C -1.324 173.299 174.600 0.038 0.000 1.161 238 S CA -0.910 57.321 58.200 0.052 0.000 0.820 238 S CB 2.075 65.302 63.200 0.044 0.000 1.137 238 S HN 0.403 nan 8.310 nan 0.000 0.470 239 L N 1.078 122.313 121.223 0.020 0.000 2.476 239 L HA 0.608 4.948 4.340 -0.001 0.000 0.269 239 L C -1.232 175.642 176.870 0.007 0.000 0.965 239 L CA 0.272 55.121 54.840 0.015 0.000 0.845 239 L CB 1.040 43.108 42.059 0.014 0.000 1.259 239 L HN 0.837 nan 8.230 nan 0.000 0.403 240 D N 4.653 125.059 120.400 0.009 0.000 2.689 240 D HA -0.176 4.464 4.640 -0.001 0.000 0.237 240 D C 1.139 177.440 176.300 0.001 0.000 1.148 240 D CA 1.689 55.692 54.000 0.005 0.000 0.656 240 D CB -1.069 39.732 40.800 0.002 0.000 1.050 240 D HN 1.349 nan 8.370 nan 0.000 0.426 241 G N -0.781 108.022 108.800 0.005 0.000 2.253 241 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.251 241 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.251 241 G C 0.342 175.237 174.900 -0.008 0.000 0.998 241 G CA 0.610 45.711 45.100 0.002 0.000 0.621 241 G HN 0.479 nan 8.290 nan 0.000 0.524 242 K N 1.485 121.873 120.400 -0.020 0.000 2.211 242 K HA 0.421 4.741 4.320 -0.001 0.000 0.275 242 K C 0.310 176.877 176.600 -0.054 0.000 1.024 242 K CA -0.473 55.782 56.287 -0.053 0.000 0.887 242 K CB 1.242 33.703 32.500 -0.065 0.000 1.084 242 K HN 0.437 nan 8.250 nan 0.000 0.463 243 E N 0.889 121.036 120.200 -0.088 0.000 2.418 243 E HA -0.065 4.284 4.350 -0.001 0.000 0.261 243 E C 1.064 177.626 176.600 -0.064 0.000 1.070 243 E CA -0.125 56.254 56.400 -0.036 0.000 0.931 243 E CB 0.690 30.418 29.700 0.048 0.000 0.954 243 E HN 0.708 nan 8.360 nan 0.000 0.439 244 A N 2.799 125.660 122.820 0.068 0.000 1.927 244 A HA -0.278 4.042 4.320 -0.001 0.000 0.220 244 A C 1.998 179.626 177.584 0.073 0.000 1.185 244 A CA 2.233 54.325 52.037 0.091 0.000 0.639 244 A CB -1.006 18.093 19.000 0.164 0.000 0.820 244 A HN 0.824 nan 8.150 nan 0.000 0.451 245 Y N -1.123 119.208 120.300 0.052 0.000 2.293 245 Y HA -0.009 4.541 4.550 -0.001 0.000 0.291 245 Y C 1.887 177.782 175.900 -0.008 0.000 1.137 245 Y CA 1.121 59.234 58.100 0.022 0.000 1.202 245 Y CB -0.846 37.623 38.460 0.014 0.000 0.990 245 Y HN 0.001 nan 8.280 nan 0.000 0.537 246 V N 0.221 119.734 119.914 -0.668 0.000 2.323 246 V HA -0.228 3.892 4.120 -0.001 0.000 0.244 246 V C 2.507 178.519 176.094 -0.136 0.000 1.041 246 V CA 1.580 63.607 62.300 -0.455 0.000 1.025 246 V CB -0.651 30.858 31.823 -0.522 0.000 0.656 246 V HN 0.411 nan 8.190 nan 0.000 0.451 247 V N 0.110 119.964 119.914 -0.101 0.000 2.287 247 V HA -0.305 3.814 4.120 -0.001 0.000 0.248 247 V C 2.228 178.334 176.094 0.020 0.000 1.053 247 V CA 2.365 64.657 62.300 -0.014 0.000 1.027 247 V CB -0.567 31.255 31.823 -0.002 0.000 0.646 247 V HN 0.435 nan 8.190 nan 0.000 0.447 248 I N 0.286 120.870 120.570 0.022 0.000 2.163 248 I HA -0.291 3.879 4.170 -0.001 0.000 0.243 248 I C 2.671 178.808 176.117 0.034 0.000 1.085 248 I CA 1.633 62.964 61.300 0.052 0.000 1.347 248 I CB -0.587 37.466 38.000 0.088 0.000 1.044 248 I HN 0.312 nan 8.210 nan 0.000 0.408 249 A N 0.315 123.086 122.820 -0.082 0.000 1.877 249 A HA -0.243 4.076 4.320 -0.001 0.000 0.216 249 A C 2.217 179.790 177.584 -0.018 0.000 1.186 249 A CA 1.802 53.654 52.037 -0.308 0.000 0.620 249 A CB -0.644 17.953 19.000 -0.672 0.000 0.822 249 A HN 0.447 nan 8.150 nan 0.000 0.443 250 E N -0.535 119.789 120.200 0.207 0.000 2.058 250 E HA -0.194 4.156 4.350 -0.001 0.000 0.194 250 E C 2.041 178.753 176.600 0.185 0.000 0.997 250 E CA 1.245 57.837 56.400 0.321 0.000 0.801 250 E CB -0.151 29.683 29.700 0.223 0.000 0.746 250 E HN 0.532 nan 8.360 nan 0.000 0.450 251 E N 0.335 120.606 120.200 0.117 0.000 2.106 251 E HA -0.135 4.214 4.350 -0.001 0.000 0.192 251 E C 2.007 178.662 176.600 0.092 0.000 0.984 251 E CA 0.858 57.311 56.400 0.088 0.000 0.806 251 E CB -0.189 29.549 29.700 0.062 0.000 0.750 251 E HN 0.225 nan 8.360 nan 0.000 0.458 252 A N 1.499 124.388 122.820 0.116 0.000 1.877 252 A HA -0.207 4.112 4.320 -0.001 0.000 0.216 252 A C 2.124 179.754 177.584 0.077 0.000 1.186 252 A CA 1.322 53.431 52.037 0.121 0.000 0.620 252 A CB -0.335 18.813 19.000 0.248 0.000 0.822 252 A HN 0.092 nan 8.150 nan 0.000 0.443 253 Q N -0.309 119.546 119.800 0.091 0.000 2.167 253 Q HA -0.148 4.192 4.340 -0.001 0.000 0.202 253 Q C 2.000 178.047 176.000 0.078 0.000 0.970 253 Q CA 1.686 57.528 55.803 0.064 0.000 0.855 253 Q CB -0.443 28.362 28.738 0.111 0.000 0.911 253 Q HN 0.826 nan 8.270 nan 0.000 0.438 254 K N 0.264 120.723 120.400 0.098 0.000 2.044 254 K HA -0.215 4.105 4.320 -0.001 0.000 0.210 254 K C 2.036 178.659 176.600 0.037 0.000 1.049 254 K CA 1.770 58.097 56.287 0.068 0.000 0.927 254 K CB -0.079 32.464 32.500 0.071 0.000 0.713 254 K HN 0.068 nan 8.250 nan 0.000 0.443 255 M N 0.676 120.299 119.600 0.038 0.000 2.132 255 M HA 0.012 4.491 4.480 -0.001 0.000 0.263 255 M C 1.908 178.214 176.300 0.010 0.000 1.065 255 M CA 1.775 57.090 55.300 0.025 0.000 1.122 255 M CB -0.372 32.245 32.600 0.030 0.000 1.365 255 M HN 0.237 nan 8.290 nan 0.000 0.411 256 A N 0.204 123.024 122.820 -0.001 0.000 1.917 256 A HA -0.248 4.072 4.320 -0.001 0.000 0.219 256 A C 2.181 179.741 177.584 -0.041 0.000 1.182 256 A CA 2.230 54.253 52.037 -0.022 0.000 0.633 256 A CB -0.749 18.226 19.000 -0.042 0.000 0.819 256 A HN 0.632 nan 8.150 nan 0.000 0.448 257 K N -0.717 119.652 120.400 -0.051 0.000 2.057 257 K HA -0.137 4.182 4.320 -0.001 0.000 0.206 257 K C 2.254 178.730 176.600 -0.207 0.000 1.050 257 K CA 1.490 57.700 56.287 -0.128 0.000 0.935 257 K CB -0.208 32.245 32.500 -0.078 0.000 0.715 257 K HN 0.617 nan 8.250 nan 0.000 0.439 258 Q N 0.513 120.271 119.800 -0.070 0.000 2.226 258 Q HA -0.074 4.266 4.340 -0.001 0.000 0.204 258 Q C 1.791 177.862 176.000 0.119 0.000 0.975 258 Q CA 0.893 56.702 55.803 0.010 0.000 0.866 258 Q CB 0.030 28.793 28.738 0.042 0.000 0.915 258 Q HN 0.318 nan 8.270 nan 0.000 0.440 259 L N -0.613 120.657 121.223 0.079 0.000 2.558 259 L HA 0.034 4.374 4.340 -0.001 0.000 0.225 259 L C 0.006 177.046 176.870 0.284 0.000 1.128 259 L CA 0.034 54.972 54.840 0.162 0.000 0.868 259 L CB -0.111 41.999 42.059 0.086 0.000 1.006 259 L HN 0.399 nan 8.230 nan 0.000 0.454 260 H N -1.062 118.038 119.070 0.049 0.000 2.820 260 H HA -0.193 4.363 4.556 -0.001 0.000 0.295 260 H C 1.500 176.799 175.328 -0.049 0.000 1.187 260 H CA 0.465 56.515 56.048 0.004 0.000 1.144 260 H CB -1.534 28.226 29.762 -0.002 0.000 1.354 260 H HN 0.371 nan 8.280 nan 0.000 0.395 261 L N -0.019 121.230 121.223 0.044 0.000 2.012 261 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 261 L C 2.412 179.219 176.870 -0.104 0.000 1.073 261 L CA 1.746 56.580 54.840 -0.011 0.000 0.748 261 L CB -0.338 41.711 42.059 -0.015 0.000 0.891 261 L HN 0.355 nan 8.230 nan 0.000 0.431 262 E N 0.163 120.324 120.200 -0.065 0.000 2.152 262 E HA -0.183 4.167 4.350 -0.001 0.000 0.192 262 E C 1.924 178.481 176.600 -0.072 0.000 0.983 262 E CA 0.849 57.222 56.400 -0.045 0.000 0.818 262 E CB -0.037 29.663 29.700 -0.001 0.000 0.758 262 E HN 0.604 nan 8.360 nan 0.000 0.467 263 E N 0.844 120.992 120.200 -0.085 0.000 2.265 263 E HA -0.111 4.238 4.350 -0.001 0.000 0.196 263 E C 1.110 177.599 176.600 -0.185 0.000 0.996 263 E CA 0.541 56.884 56.400 -0.096 0.000 0.832 263 E CB -0.049 29.627 29.700 -0.040 0.000 0.756 263 E HN 0.160 nan 8.360 nan 0.000 0.491 264 N N -0.340 118.180 118.700 -0.300 0.000 2.238 264 N HA 0.070 4.810 4.740 -0.001 0.000 0.222 264 N C 0.570 175.901 175.510 -0.297 0.000 1.133 264 N CA 0.646 53.424 53.050 -0.452 0.000 0.854 264 N CB 1.587 39.409 38.487 -1.107 0.000 1.041 264 N HN 0.255 nan 8.380 nan 0.000 0.510 265 G N 0.735 109.427 108.800 -0.180 0.000 2.136 265 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.242 265 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.242 265 G C -0.059 174.777 174.900 -0.107 0.000 0.989 265 G CA 0.113 45.146 45.100 -0.111 0.000 0.682 265 G HN 0.262 nan 8.290 nan 0.000 0.522 266 E N -1.075 119.042 120.200 -0.137 0.000 2.423 266 E HA 0.848 5.198 4.350 -0.001 0.000 0.269 266 E C -0.210 176.284 176.600 -0.176 0.000 0.948 266 E CA -0.491 55.766 56.400 -0.239 0.000 0.802 266 E CB 1.796 31.338 29.700 -0.264 0.000 1.339 266 E HN 0.622 nan 8.360 nan 0.000 0.445 267 F N -2.746 117.016 119.950 -0.313 0.000 2.686 267 F HA 0.626 5.153 4.527 -0.001 0.000 0.311 267 F C -1.114 174.472 175.800 -0.357 0.000 1.128 267 F CA -1.252 56.546 58.000 -0.337 0.000 0.946 267 F CB 0.697 39.409 39.000 -0.480 0.000 1.336 267 F HN 0.024 nan 8.300 nan 0.000 0.457 268 V N 2.096 121.956 119.914 -0.090 0.000 2.328 268 V HA 0.732 4.851 4.120 -0.001 0.000 0.278 268 V C 0.475 176.415 176.094 -0.256 0.000 1.021 268 V CA -0.090 62.094 62.300 -0.194 0.000 0.838 268 V CB 0.519 32.241 31.823 -0.168 0.000 0.999 268 V HN 1.173 nan 8.190 nan 0.000 0.447 269 G N 3.137 111.779 108.800 -0.264 0.000 2.568 269 G HA2 0.723 4.682 3.960 -0.001 0.000 0.293 269 G HA3 0.723 4.682 3.960 -0.001 0.000 0.293 269 G C -1.344 173.435 174.900 -0.201 0.000 1.347 269 G CA -0.399 44.507 45.100 -0.322 0.000 1.039 269 G HN 0.358 nan 8.290 nan 0.000 0.523 270 F N -0.988 119.193 119.950 0.386 0.000 2.556 270 F HA 0.439 4.966 4.527 -0.001 0.000 0.314 270 F C -0.011 175.967 175.800 0.297 0.000 1.106 270 F CA -1.141 57.019 58.000 0.267 0.000 0.911 270 F CB 2.317 41.401 39.000 0.140 0.000 1.190 270 F HN 0.143 nan 8.300 nan 0.000 0.448 271 V N 4.326 124.489 119.914 0.415 0.000 2.385 271 V HA 0.508 4.627 4.120 -0.001 0.000 0.269 271 V C -0.399 175.795 176.094 0.167 0.000 1.043 271 V CA -0.533 61.901 62.300 0.224 0.000 0.906 271 V CB 1.143 33.059 31.823 0.156 0.000 0.995 271 V HN 0.510 nan 8.190 nan 0.000 0.467 272 V N 4.284 124.267 119.914 0.116 0.000 2.482 272 V HA 0.571 4.690 4.120 -0.001 0.000 0.295 272 V C 0.745 176.836 176.094 -0.005 0.000 1.026 272 V CA -0.577 61.752 62.300 0.049 0.000 0.856 272 V CB 1.767 33.630 31.823 0.068 0.000 1.001 272 V HN 0.926 nan 8.190 nan 0.000 0.424 273 G N 2.888 111.658 108.800 -0.051 0.000 2.414 273 G HA2 0.361 4.320 3.960 -0.001 0.000 0.236 273 G HA3 0.361 4.320 3.960 -0.001 0.000 0.236 273 G C 1.087 175.915 174.900 -0.121 0.000 1.293 273 G CA 0.279 45.331 45.100 -0.078 0.000 0.869 273 G HN 1.140 nan 8.290 nan 0.000 0.556 274 A N 2.040 124.803 122.820 -0.096 0.000 2.125 274 A HA -0.101 4.219 4.320 -0.001 0.000 0.219 274 A C 2.024 179.465 177.584 -0.238 0.000 1.156 274 A CA 1.593 53.580 52.037 -0.083 0.000 0.671 274 A CB -0.208 18.782 19.000 -0.018 0.000 0.794 274 A HN 0.739 nan 8.150 nan 0.000 0.459 275 N N -1.103 117.379 118.700 -0.363 0.000 2.280 275 N HA 0.034 4.774 4.740 -0.001 0.000 0.192 275 N C -0.142 174.755 175.510 -1.021 0.000 1.109 275 N CA 0.223 52.856 53.050 -0.695 0.000 0.855 275 N CB -0.888 37.444 38.487 -0.257 0.000 0.974 275 N HN 0.246 nan 8.380 nan 0.000 0.482 276 C N 2.304 121.189 119.300 -0.692 0.000 2.478 276 C HA 0.358 4.818 4.460 -0.001 0.000 0.471 276 C C 0.920 175.694 174.990 -0.360 0.000 1.146 276 C CA -0.915 57.834 59.018 -0.448 0.000 1.532 276 C CB -2.323 25.253 27.740 -0.274 0.000 1.622 276 C HN 0.246 nan 8.230 nan 0.000 0.568 277 Y N 0.484 120.771 120.300 -0.021 0.000 2.145 277 Y HA -0.159 4.391 4.550 -0.001 0.000 0.286 277 Y C 2.073 177.974 175.900 0.001 0.000 1.145 277 Y CA 1.567 59.665 58.100 -0.004 0.000 1.148 277 Y CB -0.506 37.954 38.460 0.000 0.000 0.981 277 Y HN 0.387 nan 8.280 nan 0.000 0.507 278 D N 0.105 120.578 120.400 0.121 0.000 2.097 278 D HA -0.141 4.498 4.640 -0.001 0.000 0.195 278 D C 1.954 178.288 176.300 0.058 0.000 0.989 278 D CA 1.566 55.616 54.000 0.082 0.000 0.827 278 D CB -0.248 40.588 40.800 0.059 0.000 0.966 278 D HN 0.378 nan 8.370 nan 0.000 0.456 279 E N 0.300 120.467 120.200 -0.055 0.000 2.106 279 E HA -0.049 4.301 4.350 -0.001 0.000 0.192 279 E C 2.183 178.799 176.600 0.026 0.000 0.984 279 E CA 0.173 56.493 56.400 -0.134 0.000 0.806 279 E CB -0.106 29.258 29.700 -0.559 0.000 0.750 279 E HN 0.284 nan 8.360 nan 0.000 0.458 280 I N 0.640 121.221 120.570 0.019 0.000 2.315 280 I HA -0.298 3.872 4.170 -0.001 0.000 0.248 280 I C 2.217 178.407 176.117 0.122 0.000 1.117 280 I CA 1.149 62.496 61.300 0.079 0.000 1.404 280 I CB 0.045 38.087 38.000 0.070 0.000 1.071 280 I HN 0.042 nan 8.210 nan 0.000 0.419 281 K N 0.942 121.413 120.400 0.118 0.000 2.026 281 K HA -0.289 4.031 4.320 -0.001 0.000 0.208 281 K C 2.225 178.897 176.600 0.120 0.000 1.048 281 K CA 1.814 58.171 56.287 0.116 0.000 0.929 281 K CB -0.067 32.496 32.500 0.104 0.000 0.713 281 K HN 0.023 nan 8.250 nan 0.000 0.439 282 K N 0.648 121.133 120.400 0.143 0.000 2.057 282 K HA -0.107 4.213 4.320 -0.001 0.000 0.207 282 K C 1.908 178.607 176.600 0.165 0.000 1.049 282 K CA 1.290 57.669 56.287 0.154 0.000 0.931 282 K CB -0.100 32.546 32.500 0.244 0.000 0.714 282 K HN 0.103 nan 8.250 nan 0.000 0.440 283 I N 0.896 121.603 120.570 0.228 0.000 2.252 283 I HA -0.164 4.006 4.170 -0.001 0.000 0.245 283 I C 2.338 178.652 176.117 0.328 0.000 1.102 283 I CA 1.183 62.665 61.300 0.303 0.000 1.385 283 I CB -1.028 37.111 38.000 0.232 0.000 1.064 283 I HN 0.218 nan 8.210 nan 0.000 0.414 284 R N 1.361 121.994 120.500 0.222 0.000 2.096 284 R HA -0.185 4.155 4.340 -0.001 0.000 0.235 284 R C 2.178 178.547 176.300 0.115 0.000 1.127 284 R CA 1.630 57.834 56.100 0.174 0.000 0.968 284 R CB -0.549 29.828 30.300 0.128 0.000 0.861 284 R HN 0.432 nan 8.270 nan 0.000 0.440 285 E N 0.069 120.317 120.200 0.080 0.000 2.038 285 E HA -0.194 4.156 4.350 -0.001 0.000 0.195 285 E C 1.847 178.409 176.600 -0.063 0.000 1.000 285 E CA 1.775 58.185 56.400 0.017 0.000 0.803 285 E CB -0.142 29.566 29.700 0.013 0.000 0.750 285 E HN 0.420 nan 8.360 nan 0.000 0.448 286 L N -0.526 120.606 121.223 -0.151 0.000 2.141 286 L HA -0.068 4.272 4.340 -0.001 0.000 0.209 286 L C 0.570 177.001 176.870 -0.732 0.000 1.094 286 L CA 0.607 55.140 54.840 -0.512 0.000 0.763 286 L CB -0.052 41.533 42.059 -0.790 0.000 0.908 286 L HN 0.058 nan 8.230 nan 0.000 0.437 287 F N -1.313 118.695 119.950 0.096 0.000 2.550 287 F HA 0.342 4.868 4.527 -0.001 0.000 0.348 287 F C -1.775 174.071 175.800 0.076 0.000 1.219 287 F CA -1.956 56.116 58.000 0.121 0.000 1.203 287 F CB 0.249 39.403 39.000 0.257 0.000 1.436 287 F HN -0.253 nan 8.300 nan 0.000 0.541 288 P HA -0.162 nan 4.420 nan 0.000 0.217 288 P C 0.629 177.940 177.300 0.018 0.000 1.148 288 P CA 1.550 64.685 63.100 0.058 0.000 0.828 288 P CB 0.298 32.008 31.700 0.018 0.000 0.783 289 D N -1.869 118.550 120.400 0.032 0.000 2.395 289 D HA 0.033 4.673 4.640 -0.001 0.000 0.213 289 D C 0.541 176.769 176.300 -0.119 0.000 1.110 289 D CA -0.018 53.943 54.000 -0.065 0.000 0.835 289 D CB -0.602 40.177 40.800 -0.034 0.000 0.965 289 D HN 0.251 nan 8.370 nan 0.000 0.505 290 C N 0.042 119.338 119.300 -0.007 0.000 2.649 290 C HA 0.372 4.831 4.460 -0.001 0.000 0.377 290 C C 0.449 175.314 174.990 -0.209 0.000 1.321 290 C CA -0.961 58.032 59.018 -0.040 0.000 2.368 290 C CB -0.697 27.112 27.740 0.115 0.000 2.597 290 C HN 0.156 nan 8.230 nan 0.000 0.678 291 Y N 1.380 121.497 120.300 -0.306 0.000 2.335 291 Y HA 0.645 5.194 4.550 -0.001 0.000 0.339 291 Y C 0.610 176.551 175.900 0.068 0.000 0.987 291 Y CA -0.409 57.531 58.100 -0.268 0.000 1.140 291 Y CB 0.758 38.719 38.460 -0.832 0.000 1.173 291 Y HN 0.522 nan 8.280 nan 0.000 0.486 292 I N 4.952 125.676 120.570 0.256 0.000 2.404 292 I HA 0.268 4.438 4.170 -0.001 0.000 0.293 292 I C -1.103 175.144 176.117 0.217 0.000 0.992 292 I CA -1.007 60.472 61.300 0.298 0.000 1.149 292 I CB 1.754 39.883 38.000 0.215 0.000 1.315 292 I HN 0.365 nan 8.210 nan 0.000 0.446 293 L N 6.923 128.217 121.223 0.118 0.000 2.298 293 L HA 0.754 5.093 4.340 -0.001 0.000 0.284 293 L C -0.412 176.427 176.870 -0.051 0.000 1.013 293 L CA -0.184 54.559 54.840 -0.162 0.000 0.824 293 L CB 1.230 42.875 42.059 -0.690 0.000 1.221 293 L HN 0.661 nan 8.230 nan 0.000 0.418 294 A N 7.642 130.436 122.820 -0.044 0.000 2.431 294 A HA 0.791 5.110 4.320 -0.001 0.000 0.318 294 A C -2.749 174.809 177.584 -0.043 0.000 1.330 294 A CA -1.204 50.822 52.037 -0.019 0.000 0.804 294 A CB 0.074 19.080 19.000 0.010 0.000 1.135 294 A HN 0.556 nan 8.150 nan 0.000 0.483 295 P HA 0.590 nan 4.420 nan 0.000 0.280 295 P C 0.744 178.021 177.300 -0.039 0.000 1.272 295 P CA 0.701 63.773 63.100 -0.046 0.000 0.819 295 P CB 1.556 33.239 31.700 -0.028 0.000 1.122 296 G N -1.239 107.538 108.800 -0.038 0.000 2.260 296 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.179 296 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.179 296 G C -0.276 174.616 174.900 -0.013 0.000 1.002 296 G CA -0.286 44.799 45.100 -0.024 0.000 0.677 296 G HN 0.497 nan 8.290 nan 0.000 0.486 297 V N 1.317 121.211 119.914 -0.034 0.000 2.555 297 V HA 0.606 4.726 4.120 -0.001 0.000 0.286 297 V C 1.462 177.530 176.094 -0.045 0.000 1.044 297 V CA 1.685 63.971 62.300 -0.023 0.000 1.026 297 V CB 0.614 32.397 31.823 -0.066 0.000 0.981 297 V HN 1.938 nan 8.190 nan 0.000 0.480 298 G N 4.685 113.514 108.800 0.048 0.000 3.110 298 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.238 298 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.238 298 G C 1.077 176.020 174.900 0.070 0.000 1.647 298 G CA 0.187 45.342 45.100 0.091 0.000 1.146 298 G HN 1.248 nan 8.290 nan 0.000 0.545 299 A N 0.027 122.872 122.820 0.042 0.000 1.948 299 A HA 0.018 4.338 4.320 -0.001 0.000 0.220 299 A C 2.100 179.709 177.584 0.041 0.000 1.177 299 A CA 2.555 54.618 52.037 0.043 0.000 0.636 299 A CB -0.494 18.527 19.000 0.036 0.000 0.815 299 A HN 0.732 nan 8.150 nan 0.000 0.449 300 Q N -1.199 118.621 119.800 0.032 0.000 2.280 300 Q HA 0.143 4.483 4.340 -0.001 0.000 0.201 300 Q C -0.490 175.534 176.000 0.039 0.000 0.890 300 Q CA 0.083 55.905 55.803 0.031 0.000 0.947 300 Q CB 0.253 29.003 28.738 0.020 0.000 1.081 300 Q HN 0.645 nan 8.270 nan 0.000 0.502 301 K N -0.873 119.558 120.400 0.052 0.000 3.160 301 K HA -0.156 4.164 4.320 -0.001 0.000 0.280 301 K C 0.271 176.923 176.600 0.087 0.000 1.154 301 K CA 0.357 56.685 56.287 0.068 0.000 0.822 301 K CB -2.233 30.302 32.500 0.059 0.000 1.239 301 K HN 0.412 nan 8.250 nan 0.000 0.489 302 G N 1.470 110.318 108.800 0.080 0.000 2.491 302 G HA2 0.077 4.036 3.960 -0.001 0.000 0.238 302 G HA3 0.077 4.036 3.960 -0.001 0.000 0.238 302 G C -0.288 174.714 174.900 0.170 0.000 1.277 302 G CA -0.221 44.949 45.100 0.117 0.000 0.851 302 G HN 0.230 nan 8.290 nan 0.000 0.573 303 D N 2.206 122.778 120.400 0.287 0.000 2.453 303 D HA 0.022 4.662 4.640 -0.001 0.000 0.223 303 D C 1.610 178.010 176.300 0.166 0.000 1.183 303 D CA -0.427 53.680 54.000 0.178 0.000 0.933 303 D CB 0.718 41.543 40.800 0.041 0.000 1.038 303 D HN 0.254 nan 8.370 nan 0.000 0.513 304 L N 4.591 125.888 121.223 0.123 0.000 2.013 304 L HA -0.194 4.145 4.340 -0.001 0.000 0.212 304 L C 2.463 179.377 176.870 0.075 0.000 1.073 304 L CA 1.450 56.354 54.840 0.106 0.000 0.753 304 L CB -0.091 42.041 42.059 0.123 0.000 0.890 304 L HN 0.349 nan 8.230 nan 0.000 0.432 305 R N 0.070 120.592 120.500 0.036 0.000 2.073 305 R HA -0.242 4.098 4.340 -0.001 0.000 0.234 305 R C 2.437 178.732 176.300 -0.009 0.000 1.134 305 R CA 1.976 58.076 56.100 -0.001 0.000 0.952 305 R CB -0.356 29.926 30.300 -0.030 0.000 0.850 305 R HN 0.365 nan 8.270 nan 0.000 0.433 306 K N 0.631 121.006 120.400 -0.041 0.000 2.057 306 K HA -0.189 4.130 4.320 -0.001 0.000 0.207 306 K C 2.352 178.987 176.600 0.058 0.000 1.049 306 K CA 2.051 58.271 56.287 -0.112 0.000 0.931 306 K CB -0.138 32.094 32.500 -0.446 0.000 0.714 306 K HN 0.334 nan 8.250 nan 0.000 0.440 307 M N -0.167 119.562 119.600 0.214 0.000 2.132 307 M HA -0.080 4.400 4.480 -0.001 0.000 0.263 307 M C 1.947 178.341 176.300 0.156 0.000 1.065 307 M CA 1.360 56.823 55.300 0.272 0.000 1.122 307 M CB -0.544 32.208 32.600 0.254 0.000 1.365 307 M HN 0.056 nan 8.290 nan 0.000 0.411 308 L N 0.810 122.101 121.223 0.114 0.000 2.056 308 L HA -0.079 4.261 4.340 -0.001 0.000 0.207 308 L C 2.223 179.165 176.870 0.121 0.000 1.078 308 L CA 1.570 56.475 54.840 0.109 0.000 0.749 308 L CB -0.916 41.187 42.059 0.073 0.000 0.901 308 L HN 0.639 nan 8.230 nan 0.000 0.433 309 C N -0.057 119.279 119.300 0.061 0.000 2.413 309 C HA -0.148 4.311 4.460 -0.001 0.000 0.276 309 C C 2.536 177.581 174.990 0.091 0.000 1.236 309 C CA 1.113 60.149 59.018 0.030 0.000 1.735 309 C CB -1.407 26.319 27.740 -0.023 0.000 2.031 309 C HN 0.623 nan 8.230 nan 0.000 0.474 310 N N 0.543 119.305 118.700 0.104 0.000 2.188 310 N HA -0.032 4.708 4.740 -0.001 0.000 0.184 310 N C 1.629 177.222 175.510 0.140 0.000 1.018 310 N CA 1.617 54.739 53.050 0.120 0.000 0.858 310 N CB -0.514 38.059 38.487 0.143 0.000 0.989 310 N HN 0.613 nan 8.380 nan 0.000 0.426 311 G N -1.550 107.341 108.800 0.151 0.000 3.284 311 G HA2 -0.057 3.903 3.960 -0.001 0.000 0.236 311 G HA3 -0.057 3.903 3.960 -0.001 0.000 0.236 311 G C -0.155 174.834 174.900 0.148 0.000 1.158 311 G CA -0.466 44.719 45.100 0.142 0.000 0.774 311 G HN 0.235 nan 8.290 nan 0.000 0.545 312 Y N 2.187 122.515 120.300 0.046 0.000 2.810 312 Y HA 0.294 4.843 4.550 -0.001 0.000 0.332 312 Y C 0.397 176.316 175.900 0.032 0.000 1.243 312 Y CA -0.050 58.072 58.100 0.036 0.000 1.537 312 Y CB 0.640 39.114 38.460 0.024 0.000 1.265 312 Y HN 0.038 nan 8.280 nan 0.000 0.572 313 S N 5.215 120.540 115.700 -0.624 0.000 2.526 313 S HA 0.300 4.769 4.470 -0.001 0.000 0.293 313 S C 0.642 174.628 174.600 -1.023 0.000 1.092 313 S CA -0.499 57.285 58.200 -0.693 0.000 0.980 313 S CB 1.127 64.118 63.200 -0.350 0.000 1.048 313 S HN 0.846 nan 8.310 nan 0.000 0.483 314 K N 3.098 123.057 120.400 -0.734 0.000 2.147 314 K HA -0.019 4.301 4.320 -0.001 0.000 0.205 314 K C 0.024 176.535 176.600 -0.149 0.000 1.049 314 K CA 1.146 57.236 56.287 -0.327 0.000 0.936 314 K CB -0.372 32.091 32.500 -0.061 0.000 0.722 314 K HN 0.476 nan 8.250 nan 0.000 0.446 315 N N 2.020 120.582 118.700 -0.230 0.000 2.739 315 N HA -0.016 4.723 4.740 -0.001 0.000 0.266 315 N C -0.243 175.109 175.510 -0.264 0.000 1.168 315 N CA -0.115 52.783 53.050 -0.253 0.000 1.055 315 N CB 0.406 38.740 38.487 -0.255 0.000 1.393 315 N HN 0.442 nan 8.380 nan 0.000 0.514 316 Y N 0.465 120.672 120.300 -0.155 0.000 2.529 316 Y HA 0.089 4.638 4.550 -0.001 0.000 0.290 316 Y C 1.817 177.669 175.900 -0.080 0.000 1.177 316 Y CA -0.068 57.955 58.100 -0.129 0.000 1.305 316 Y CB -0.085 38.347 38.460 -0.046 0.000 1.047 316 Y HN 0.243 nan 8.280 nan 0.000 0.522 317 E N 2.033 122.126 120.200 -0.178 0.000 2.472 317 E HA -0.177 4.172 4.350 -0.001 0.000 0.200 317 E C 0.768 177.353 176.600 -0.025 0.000 1.046 317 E CA 0.806 57.181 56.400 -0.042 0.000 0.871 317 E CB -0.280 29.399 29.700 -0.036 0.000 0.806 317 E HN 0.602 nan 8.360 nan 0.000 0.533 318 K N 0.670 120.957 120.400 -0.189 0.000 2.444 318 K HA 0.153 4.473 4.320 -0.001 0.000 0.193 318 K C -0.169 176.376 176.600 -0.092 0.000 1.024 318 K CA 0.104 56.191 56.287 -0.332 0.000 1.077 318 K CB 0.880 33.035 32.500 -0.576 0.000 0.833 318 K HN -0.053 nan 8.250 nan 0.000 0.517 319 V N 2.569 122.486 119.914 0.004 0.000 2.327 319 V HA 0.221 4.340 4.120 -0.001 0.000 0.272 319 V C -0.543 175.591 176.094 0.068 0.000 1.019 319 V CA -0.657 61.678 62.300 0.057 0.000 0.814 319 V CB 1.061 32.926 31.823 0.070 0.000 1.040 319 V HN 0.137 nan 8.190 nan 0.000 0.440 320 L N 5.542 126.799 121.223 0.058 0.000 2.325 320 L HA 0.452 4.791 4.340 -0.001 0.000 0.284 320 L C -0.081 176.777 176.870 -0.020 0.000 1.089 320 L CA 0.042 54.893 54.840 0.018 0.000 0.836 320 L CB 0.754 42.804 42.059 -0.015 0.000 1.184 320 L HN 0.493 nan 8.230 nan 0.000 0.444 321 I N 4.201 124.757 120.570 -0.022 0.000 2.281 321 I HA 0.105 4.275 4.170 -0.001 0.000 0.293 321 I C 0.468 176.523 176.117 -0.103 0.000 1.085 321 I CA -0.025 61.246 61.300 -0.049 0.000 1.257 321 I CB 0.314 38.294 38.000 -0.032 0.000 1.430 321 I HN 0.619 nan 8.210 nan 0.000 0.489 322 N N 6.576 125.209 118.700 -0.111 0.000 2.458 322 N HA 0.259 4.999 4.740 -0.001 0.000 0.270 322 N C -1.240 174.164 175.510 -0.177 0.000 1.102 322 N CA -0.151 52.817 53.050 -0.135 0.000 0.967 322 N CB 1.418 39.840 38.487 -0.108 0.000 1.078 322 N HN 0.250 nan 8.380 nan 0.000 0.471 323 V N 3.123 122.902 119.914 -0.225 0.000 2.409 323 V HA 0.394 4.514 4.120 -0.001 0.000 0.290 323 V C 1.021 177.007 176.094 -0.180 0.000 1.017 323 V CA -0.655 61.474 62.300 -0.284 0.000 0.841 323 V CB 1.127 32.599 31.823 -0.585 0.000 1.003 323 V HN 0.861 nan 8.190 nan 0.000 0.426 324 G N 3.495 112.223 108.800 -0.120 0.000 2.600 324 G HA2 0.068 4.028 3.960 -0.001 0.000 0.225 324 G HA3 0.068 4.028 3.960 -0.001 0.000 0.225 324 G C 1.167 176.044 174.900 -0.040 0.000 1.623 324 G CA -0.066 44.989 45.100 -0.076 0.000 0.903 324 G HN 0.542 nan 8.290 nan 0.000 0.574 325 R N 0.573 121.059 120.500 -0.023 0.000 2.105 325 R HA 0.004 4.343 4.340 -0.001 0.000 0.239 325 R C 2.817 179.145 176.300 0.046 0.000 1.135 325 R CA 1.146 57.257 56.100 0.017 0.000 0.967 325 R CB -0.374 29.940 30.300 0.023 0.000 0.861 325 R HN 0.343 nan 8.270 nan 0.000 0.442 326 A N 0.532 123.376 122.820 0.040 0.000 2.076 326 A HA -0.142 4.178 4.320 -0.001 0.000 0.220 326 A C 1.919 179.582 177.584 0.132 0.000 1.160 326 A CA 1.276 53.376 52.037 0.104 0.000 0.653 326 A CB -0.323 18.769 19.000 0.153 0.000 0.801 326 A HN 0.232 nan 8.150 nan 0.000 0.455 327 I N -1.309 119.305 120.570 0.073 0.000 2.900 327 I HA -0.094 4.076 4.170 -0.001 0.000 0.251 327 I C 2.721 178.886 176.117 0.080 0.000 1.102 327 I CA 1.300 62.645 61.300 0.075 0.000 1.457 327 I CB -0.539 37.478 38.000 0.028 0.000 1.285 327 I HN 0.403 nan 8.210 nan 0.000 0.459 328 T N -1.044 113.559 114.554 0.082 0.000 2.881 328 T HA -0.131 4.218 4.350 -0.001 0.000 0.270 328 T C 1.542 176.385 174.700 0.238 0.000 1.068 328 T CA 1.123 63.324 62.100 0.168 0.000 1.131 328 T CB -0.287 68.700 68.868 0.198 0.000 0.871 328 T HN 0.231 nan 8.240 nan 0.000 0.479 329 K N 1.795 122.287 120.400 0.154 0.000 2.372 329 K HA 0.227 4.547 4.320 -0.001 0.000 0.200 329 K C 0.789 177.465 176.600 0.127 0.000 1.022 329 K CA -0.117 56.252 56.287 0.137 0.000 1.125 329 K CB 0.485 33.040 32.500 0.091 0.000 0.855 329 K HN 0.534 nan 8.250 nan 0.000 0.524 330 S N -0.905 114.873 115.700 0.130 0.000 2.614 330 S HA 0.189 4.659 4.470 -0.001 0.000 0.265 330 S C 1.453 176.129 174.600 0.128 0.000 1.303 330 S CA -0.406 57.860 58.200 0.111 0.000 1.000 330 S CB 1.435 64.695 63.200 0.101 0.000 0.935 330 S HN 0.206 nan 8.310 nan 0.000 0.551 331 G N 0.012 108.874 108.800 0.104 0.000 2.432 331 G HA2 0.043 4.003 3.960 -0.001 0.000 0.219 331 G HA3 0.043 4.003 3.960 -0.001 0.000 0.219 331 G C 0.526 175.509 174.900 0.138 0.000 1.135 331 G CA 0.741 45.909 45.100 0.113 0.000 0.767 331 G HN 0.926 nan 8.290 nan 0.000 0.550 332 S N 0.352 116.120 115.700 0.114 0.000 2.652 332 S HA 0.489 4.959 4.470 -0.001 0.000 0.252 332 S C -1.550 173.099 174.600 0.082 0.000 1.219 332 S CA -1.216 57.052 58.200 0.113 0.000 1.151 332 S CB 2.012 65.262 63.200 0.083 0.000 1.080 332 S HN -0.042 nan 8.310 nan 0.000 0.481 333 P HA -0.203 nan 4.420 nan 0.000 0.216 333 P C 1.416 178.726 177.300 0.016 0.000 1.150 333 P CA 0.982 64.092 63.100 0.017 0.000 0.837 333 P CB 0.157 31.803 31.700 -0.090 0.000 0.786 334 Q N -0.217 119.595 119.800 0.021 0.000 2.061 334 Q HA -0.263 4.077 4.340 -0.001 0.000 0.204 334 Q C 2.459 178.479 176.000 0.033 0.000 0.984 334 Q CA 1.843 57.695 55.803 0.082 0.000 0.846 334 Q CB -0.260 28.543 28.738 0.108 0.000 0.902 334 Q HN 0.053 nan 8.270 nan 0.000 0.421 335 Q N -0.104 119.703 119.800 0.012 0.000 2.083 335 Q HA -0.029 4.311 4.340 -0.001 0.000 0.198 335 Q C 1.789 177.745 176.000 -0.073 0.000 0.969 335 Q CA 1.654 57.433 55.803 -0.040 0.000 0.838 335 Q CB -0.460 28.271 28.738 -0.010 0.000 0.900 335 Q HN 0.461 nan 8.270 nan 0.000 0.436 336 A N 0.544 123.355 122.820 -0.015 0.000 1.873 336 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 336 A C 2.298 179.914 177.584 0.053 0.000 1.193 336 A CA 2.380 54.432 52.037 0.024 0.000 0.629 336 A CB -1.362 17.697 19.000 0.098 0.000 0.826 336 A HN 0.516 nan 8.150 nan 0.000 0.447 337 A N -0.811 122.019 122.820 0.016 0.000 1.877 337 A HA -0.175 4.145 4.320 -0.001 0.000 0.216 337 A C 2.280 179.700 177.584 -0.273 0.000 1.186 337 A CA 1.765 53.799 52.037 -0.004 0.000 0.620 337 A CB -0.556 18.487 19.000 0.071 0.000 0.822 337 A HN 0.546 nan 8.150 nan 0.000 0.443 338 R N -0.176 119.944 120.500 -0.632 0.000 2.091 338 R HA -0.197 4.142 4.340 -0.001 0.000 0.238 338 R C 2.056 178.155 176.300 -0.334 0.000 1.136 338 R CA 1.952 57.529 56.100 -0.872 0.000 0.959 338 R CB -0.279 29.619 30.300 -0.670 0.000 0.856 338 R HN 0.721 nan 8.270 nan 0.000 0.437 339 E N -0.943 119.117 120.200 -0.233 0.000 2.051 339 E HA -0.216 4.134 4.350 -0.001 0.000 0.192 339 E C 1.857 178.323 176.600 -0.223 0.000 0.991 339 E CA 1.551 57.816 56.400 -0.225 0.000 0.799 339 E CB -0.161 29.361 29.700 -0.296 0.000 0.748 339 E HN 0.395 nan 8.360 nan 0.000 0.449 340 Y N 0.123 120.374 120.300 -0.082 0.000 2.242 340 Y HA -0.218 4.332 4.550 -0.001 0.000 0.291 340 Y C 2.443 178.315 175.900 -0.047 0.000 1.137 340 Y CA 1.491 59.557 58.100 -0.056 0.000 1.181 340 Y CB -0.423 38.009 38.460 -0.046 0.000 0.989 340 Y HN 0.265 nan 8.280 nan 0.000 0.527 341 H N 0.096 119.166 119.070 0.001 0.000 2.319 341 H HA -0.222 4.334 4.556 -0.001 0.000 0.299 341 H C 2.081 177.394 175.328 -0.026 0.000 1.092 341 H CA 2.094 58.135 56.048 -0.012 0.000 1.302 341 H CB 0.074 29.801 29.762 -0.058 0.000 1.373 341 H HN 0.323 nan 8.280 nan 0.000 0.497 342 Q N 0.803 120.634 119.800 0.052 0.000 2.079 342 Q HA -0.124 4.215 4.340 -0.001 0.000 0.200 342 Q C 2.489 178.453 176.000 -0.060 0.000 0.974 342 Q CA 1.759 57.564 55.803 0.002 0.000 0.840 342 Q CB -0.113 28.616 28.738 -0.015 0.000 0.898 342 Q HN 0.580 nan 8.270 nan 0.000 0.430 343 Q N -0.472 119.288 119.800 -0.066 0.000 2.084 343 Q HA -0.109 4.230 4.340 -0.001 0.000 0.202 343 Q C 2.141 178.104 176.000 -0.061 0.000 0.978 343 Q CA 1.593 57.358 55.803 -0.062 0.000 0.844 343 Q CB -0.133 28.572 28.738 -0.055 0.000 0.898 343 Q HN 0.438 nan 8.270 nan 0.000 0.426 344 I N 0.787 121.318 120.570 -0.065 0.000 2.179 344 I HA -0.311 3.859 4.170 -0.001 0.000 0.242 344 I C 2.490 178.500 176.117 -0.179 0.000 1.088 344 I CA 1.199 62.435 61.300 -0.106 0.000 1.357 344 I CB -0.262 37.669 38.000 -0.114 0.000 1.051 344 I HN 0.153 nan 8.210 nan 0.000 0.409 345 K N 1.265 121.534 120.400 -0.218 0.000 2.044 345 K HA -0.265 4.054 4.320 -0.001 0.000 0.210 345 K C 1.955 178.472 176.600 -0.138 0.000 1.049 345 K CA 1.983 58.148 56.287 -0.203 0.000 0.927 345 K CB -0.067 32.340 32.500 -0.154 0.000 0.713 345 K HN 0.325 nan 8.250 nan 0.000 0.443 346 E N -0.217 119.921 120.200 -0.103 0.000 2.047 346 E HA -0.155 4.194 4.350 -0.001 0.000 0.191 346 E C 2.005 178.549 176.600 -0.094 0.000 0.987 346 E CA 1.433 57.783 56.400 -0.083 0.000 0.799 346 E CB 0.068 29.729 29.700 -0.066 0.000 0.752 346 E HN 0.111 nan 8.360 nan 0.000 0.449 347 V N 1.378 121.233 119.914 -0.098 0.000 2.358 347 V HA -0.232 3.887 4.120 -0.001 0.000 0.246 347 V C 2.251 178.261 176.094 -0.141 0.000 1.047 347 V CA 1.369 63.607 62.300 -0.103 0.000 1.035 347 V CB -0.375 31.404 31.823 -0.074 0.000 0.658 347 V HN 0.277 nan 8.190 nan 0.000 0.452 348 L N -0.069 121.061 121.223 -0.156 0.000 2.141 348 L HA -0.125 4.215 4.340 -0.001 0.000 0.209 348 L C 2.675 179.453 176.870 -0.153 0.000 1.094 348 L CA 1.270 56.005 54.840 -0.176 0.000 0.763 348 L CB -0.694 41.189 42.059 -0.292 0.000 0.908 348 L HN 0.370 nan 8.230 nan 0.000 0.437 349 A N 0.048 122.791 122.820 -0.128 0.000 1.873 349 A HA -0.213 4.107 4.320 -0.001 0.000 0.215 349 A C 2.132 179.654 177.584 -0.104 0.000 1.186 349 A CA 1.478 53.459 52.037 -0.092 0.000 0.616 349 A CB -0.421 18.536 19.000 -0.071 0.000 0.823 349 A HN 0.410 nan 8.150 nan 0.000 0.442 350 E N -0.324 119.805 120.200 -0.119 0.000 2.114 350 E HA -0.214 4.135 4.350 -0.001 0.000 0.199 350 E C 1.786 178.281 176.600 -0.175 0.000 1.008 350 E CA 1.485 57.809 56.400 -0.125 0.000 0.810 350 E CB -0.298 29.327 29.700 -0.124 0.000 0.739 350 E HN 0.630 nan 8.360 nan 0.000 0.456 351 L N 0.530 121.589 121.223 -0.272 0.000 2.446 351 L HA -0.001 4.338 4.340 -0.001 0.000 0.219 351 L C 1.739 178.364 176.870 -0.409 0.000 1.116 351 L CA -0.095 54.454 54.840 -0.484 0.000 0.844 351 L CB -0.064 41.436 42.059 -0.932 0.000 0.970 351 L HN 0.162 nan 8.230 nan 0.000 0.457 352 Q N 0.000 119.685 119.800 -0.192 0.000 2.315 352 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 352 Q CA 0.000 55.792 55.803 -0.018 0.000 1.022 352 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 352 Q HN 0.000 nan 8.270 nan 0.000 0.481