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 2a1f_1_B DATA FIRST_RESID 1 DATA SEQUENCE LSQPIYKRIL LKLSGEALQG EDGLGIDPAI LDRMAVEIKE LVEMGVEVSV DATA SEQUENCE VLGGGNLFRG AKLAKAGMNR VVGDHMGMLA TVMNGLAMRD SLFRADVNAK DATA SEQUENCE LMSAFQLNGI CDTYNWSEAI KMLREKRVVI FSAGTGNPFF TTDSTACLRG DATA SEQUENCE IEIEADVVLK ATKVDGVYDC XXXXXXXAKL YKNLSYAEVI DKELKVMDLS DATA SEQUENCE AFTLARDHGM PIRVFNMGKP GALRQVVTGT EEGTTICEG 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.863 176.870 -0.011 0.000 1.165 1 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 1 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 2 S N 2.139 117.831 115.700 -0.014 0.000 2.558 2 S HA 0.217 4.687 4.470 0.000 0.000 0.293 2 S C 0.178 174.765 174.600 -0.023 0.000 1.292 2 S CA -0.251 57.937 58.200 -0.020 0.000 1.063 2 S CB 0.247 63.433 63.200 -0.023 0.000 0.831 2 S HN 0.319 nan 8.310 nan 0.000 0.499 3 Q N 1.937 121.720 119.800 -0.029 0.000 2.256 3 Q HA 0.369 4.709 4.340 0.000 0.000 0.232 3 Q C -2.493 173.481 176.000 -0.042 0.000 0.965 3 Q CA -2.170 53.616 55.803 -0.029 0.000 0.908 3 Q CB 0.112 28.833 28.738 -0.028 0.000 1.209 3 Q HN 0.461 nan 8.270 nan 0.000 0.489 4 P HA 0.034 nan 4.420 nan 0.000 0.271 4 P C 0.142 177.385 177.300 -0.095 0.000 1.216 4 P CA 0.326 63.402 63.100 -0.040 0.000 0.771 4 P CB 0.209 31.910 31.700 0.002 0.000 0.864 5 I N -1.177 119.267 120.570 -0.210 0.000 3.956 5 I HA 0.302 4.472 4.170 0.000 0.000 0.333 5 I C -0.472 175.366 176.117 -0.465 0.000 1.302 5 I CA -0.083 60.997 61.300 -0.367 0.000 1.122 5 I CB -0.278 37.419 38.000 -0.505 0.000 1.013 5 I HN 0.122 nan 8.210 nan 0.000 0.405 6 Y N 0.523 120.815 120.300 -0.012 0.000 2.512 6 Y HA 0.468 5.018 4.550 0.000 0.000 0.348 6 Y C 0.794 176.694 175.900 -0.000 0.000 0.990 6 Y CA -1.031 57.066 58.100 -0.005 0.000 1.033 6 Y CB 2.075 40.530 38.460 -0.009 0.000 1.259 6 Y HN -0.257 nan 8.280 nan 0.000 0.461 7 K N 0.922 121.426 120.400 0.173 0.000 2.202 7 K HA 0.154 4.475 4.320 0.000 0.000 0.201 7 K C 0.314 176.968 176.600 0.090 0.000 1.051 7 K CA 0.590 56.937 56.287 0.101 0.000 0.977 7 K CB 0.613 33.158 32.500 0.075 0.000 0.792 7 K HN 0.483 nan 8.250 nan 0.000 0.469 8 R N 1.254 121.811 120.500 0.095 0.000 2.533 8 R HA 0.325 4.665 4.340 0.000 0.000 0.288 8 R C -1.486 174.824 176.300 0.017 0.000 1.039 8 R CA -0.440 55.695 56.100 0.058 0.000 0.909 8 R CB 1.109 31.446 30.300 0.062 0.000 1.195 8 R HN 0.089 nan 8.270 nan 0.000 0.438 9 I N 1.294 121.860 120.570 -0.006 0.000 2.846 9 I HA 0.594 4.764 4.170 0.000 0.000 0.307 9 I C -1.593 174.518 176.117 -0.011 0.000 1.053 9 I CA -1.285 59.971 61.300 -0.074 0.000 1.050 9 I CB 2.279 40.212 38.000 -0.112 0.000 1.239 9 I HN 0.564 nan 8.210 nan 0.000 0.439 10 L N 5.140 126.356 121.223 -0.013 0.000 2.325 10 L HA 0.539 4.879 4.340 0.000 0.000 0.281 10 L C -1.413 175.483 176.870 0.044 0.000 1.004 10 L CA -0.820 54.050 54.840 0.051 0.000 0.823 10 L CB 1.617 43.730 42.059 0.090 0.000 1.236 10 L HN 0.698 nan 8.230 nan 0.000 0.415 11 L N 5.995 127.256 121.223 0.064 0.000 2.264 11 L HA 0.422 4.762 4.340 0.000 0.000 0.287 11 L C -0.397 176.534 176.870 0.102 0.000 1.039 11 L CA -0.039 54.859 54.840 0.097 0.000 0.829 11 L CB 0.659 42.776 42.059 0.097 0.000 1.211 11 L HN 0.496 nan 8.230 nan 0.000 0.427 12 K N 6.297 126.764 120.400 0.110 0.000 2.276 12 K HA 0.381 4.701 4.320 0.000 0.000 0.285 12 K C -1.489 175.154 176.600 0.071 0.000 1.062 12 K CA -0.299 56.041 56.287 0.088 0.000 0.918 12 K CB 0.390 32.940 32.500 0.083 0.000 1.055 12 K HN 0.716 nan 8.250 nan 0.000 0.477 13 L N 3.194 124.449 121.223 0.052 0.000 2.341 13 L HA 0.258 4.598 4.340 0.000 0.000 0.278 13 L C 0.450 177.333 176.870 0.022 0.000 1.005 13 L CA -0.873 53.983 54.840 0.026 0.000 0.818 13 L CB 1.891 43.966 42.059 0.027 0.000 1.259 13 L HN 0.690 nan 8.230 nan 0.000 0.418 14 S N 1.069 116.773 115.700 0.008 0.000 2.579 14 S HA 0.149 4.619 4.470 0.000 0.000 0.275 14 S C 1.327 175.936 174.600 0.015 0.000 1.345 14 S CA -0.087 58.121 58.200 0.013 0.000 1.031 14 S CB 1.437 64.639 63.200 0.002 0.000 0.892 14 S HN 0.813 nan 8.310 nan 0.000 0.529 15 G N 1.292 110.107 108.800 0.024 0.000 2.442 15 G HA2 -0.196 3.764 3.960 0.000 0.000 0.219 15 G HA3 -0.196 3.764 3.960 0.000 0.000 0.219 15 G C 1.058 175.968 174.900 0.017 0.000 1.141 15 G CA 0.902 46.018 45.100 0.027 0.000 0.763 15 G HN 0.811 nan 8.290 nan 0.000 0.554 16 E N 0.656 120.862 120.200 0.009 0.000 2.209 16 E HA 0.031 4.381 4.350 0.000 0.000 0.196 16 E C 2.683 179.280 176.600 -0.004 0.000 0.993 16 E CA 0.889 57.290 56.400 0.000 0.000 0.819 16 E CB -0.330 29.366 29.700 -0.007 0.000 0.745 16 E HN 0.414 nan 8.360 nan 0.000 0.477 17 A N 0.326 123.142 122.820 -0.008 0.000 2.070 17 A HA -0.128 4.192 4.320 0.000 0.000 0.220 17 A C 1.856 179.439 177.584 -0.001 0.000 1.159 17 A CA 0.988 53.017 52.037 -0.013 0.000 0.656 17 A CB -0.406 18.581 19.000 -0.021 0.000 0.800 17 A HN 0.243 nan 8.150 nan 0.000 0.453 18 L N -1.138 120.089 121.223 0.007 0.000 2.529 18 L HA 0.076 4.416 4.340 0.000 0.000 0.223 18 L C 0.713 177.590 176.870 0.012 0.000 1.113 18 L CA -0.211 54.636 54.840 0.012 0.000 0.861 18 L CB -0.371 41.698 42.059 0.018 0.000 1.012 18 L HN 0.378 nan 8.230 nan 0.000 0.461 19 Q N 0.966 120.771 119.800 0.008 0.000 2.364 19 Q HA 0.221 4.561 4.340 0.000 0.000 0.267 19 Q C 0.654 176.657 176.000 0.005 0.000 0.999 19 Q CA 0.051 55.858 55.803 0.007 0.000 0.886 19 Q CB 1.133 29.873 28.738 0.003 0.000 1.243 19 Q HN 0.276 nan 8.270 nan 0.000 0.415 20 G N 1.088 109.892 108.800 0.007 0.000 2.535 20 G HA2 -0.005 3.955 3.960 0.000 0.000 0.282 20 G HA3 -0.005 3.955 3.960 0.000 0.000 0.282 20 G C 0.556 175.457 174.900 0.003 0.000 1.350 20 G CA -0.112 44.991 45.100 0.006 0.000 1.039 20 G HN 0.861 nan 8.290 nan 0.000 0.509 21 E N -0.599 119.602 120.200 0.003 0.000 2.097 21 E HA -0.213 4.137 4.350 0.000 0.000 0.196 21 E C 1.270 177.869 176.600 -0.000 0.000 1.000 21 E CA 1.895 58.295 56.400 0.000 0.000 0.804 21 E CB -0.423 29.278 29.700 0.001 0.000 0.740 21 E HN 0.560 nan 8.360 nan 0.000 0.454 22 D N 0.103 120.504 120.400 0.001 0.000 2.371 22 D HA 0.117 4.757 4.640 0.000 0.000 0.234 22 D C 1.056 177.356 176.300 0.000 0.000 1.049 22 D CA 0.636 54.637 54.000 0.001 0.000 0.907 22 D CB 0.061 40.862 40.800 0.003 0.000 0.891 22 D HN 0.413 nan 8.370 nan 0.000 0.531 23 G N -0.147 108.653 108.800 -0.001 0.000 2.176 23 G HA2 -0.260 3.700 3.960 0.000 0.000 0.252 23 G HA3 -0.260 3.700 3.960 0.000 0.000 0.252 23 G C -0.156 174.743 174.900 -0.001 0.000 1.024 23 G CA 0.331 45.430 45.100 -0.003 0.000 0.755 23 G HN 0.421 nan 8.290 nan 0.000 0.507 24 L N -1.995 119.231 121.223 0.004 0.000 2.622 24 L HA 0.689 5.029 4.340 0.000 0.000 0.258 24 L C 1.175 178.054 176.870 0.014 0.000 0.996 24 L CA 0.529 55.374 54.840 0.008 0.000 0.858 24 L CB 1.576 43.640 42.059 0.008 0.000 1.449 24 L HN 1.631 nan 8.230 nan 0.000 0.411 25 G N 1.944 110.756 108.800 0.020 0.000 2.574 25 G HA2 -0.279 3.681 3.960 0.000 0.000 0.286 25 G HA3 -0.279 3.681 3.960 0.000 0.000 0.286 25 G C -0.475 174.439 174.900 0.023 0.000 1.212 25 G CA 0.331 45.447 45.100 0.025 0.000 0.979 25 G HN 0.696 nan 8.290 nan 0.000 0.557 26 I N 1.002 121.585 120.570 0.022 0.000 2.447 26 I HA 0.299 4.470 4.170 0.000 0.000 0.287 26 I C -0.982 175.146 176.117 0.018 0.000 1.023 26 I CA -0.568 60.745 61.300 0.021 0.000 1.083 26 I CB 1.976 39.989 38.000 0.023 0.000 1.245 26 I HN 0.453 nan 8.210 nan 0.000 0.434 27 D N 8.799 129.208 120.400 0.016 0.000 2.339 27 D HA 0.214 4.854 4.640 0.000 0.000 0.241 27 D C -1.735 174.575 176.300 0.017 0.000 1.183 27 D CA -1.943 52.066 54.000 0.015 0.000 0.859 27 D CB 2.007 42.815 40.800 0.013 0.000 1.067 27 D HN 0.189 nan 8.370 nan 0.000 0.484 28 P HA -0.101 nan 4.420 nan 0.000 0.216 28 P C 0.934 178.246 177.300 0.020 0.000 1.150 28 P CA 1.044 64.156 63.100 0.020 0.000 0.837 28 P CB 0.264 31.976 31.700 0.020 0.000 0.786 29 A N -0.652 122.178 122.820 0.017 0.000 1.930 29 A HA -0.134 4.186 4.320 0.000 0.000 0.217 29 A C 2.219 179.813 177.584 0.017 0.000 1.175 29 A CA 1.224 53.270 52.037 0.016 0.000 0.627 29 A CB -1.505 17.503 19.000 0.014 0.000 0.815 29 A HN 0.111 nan 8.150 nan 0.000 0.443 30 I N -0.909 119.671 120.570 0.017 0.000 2.315 30 I HA -0.200 3.970 4.170 0.000 0.000 0.248 30 I C 2.395 178.524 176.117 0.021 0.000 1.117 30 I CA 0.985 62.296 61.300 0.017 0.000 1.404 30 I CB -0.195 37.814 38.000 0.014 0.000 1.071 30 I HN 0.360 nan 8.210 nan 0.000 0.419 31 L N 0.782 122.018 121.223 0.021 0.000 2.072 31 L HA -0.172 4.168 4.340 0.000 0.000 0.205 31 L C 1.810 178.695 176.870 0.026 0.000 1.079 31 L CA 1.983 56.838 54.840 0.024 0.000 0.752 31 L CB -0.664 41.410 42.059 0.025 0.000 0.906 31 L HN 0.135 nan 8.230 nan 0.000 0.436 32 D N -0.987 119.427 120.400 0.024 0.000 2.183 32 D HA -0.131 4.509 4.640 0.000 0.000 0.203 32 D C 2.201 178.513 176.300 0.021 0.000 0.969 32 D CA 0.474 54.487 54.000 0.023 0.000 0.842 32 D CB -0.210 40.602 40.800 0.020 0.000 0.957 32 D HN 0.203 nan 8.370 nan 0.000 0.484 33 R N 0.573 121.086 120.500 0.022 0.000 2.080 33 R HA -0.075 4.266 4.340 0.000 0.000 0.236 33 R C 2.146 178.464 176.300 0.030 0.000 1.137 33 R CA 1.040 57.154 56.100 0.024 0.000 0.943 33 R CB -0.483 29.832 30.300 0.025 0.000 0.846 33 R HN 0.231 nan 8.270 nan 0.000 0.431 34 M N -0.137 119.483 119.600 0.033 0.000 2.149 34 M HA -0.159 4.321 4.480 0.000 0.000 0.261 34 M C 2.431 178.752 176.300 0.035 0.000 1.064 34 M CA 1.838 57.162 55.300 0.040 0.000 1.102 34 M CB -0.359 32.265 32.600 0.040 0.000 1.369 34 M HN 0.242 nan 8.290 nan 0.000 0.408 35 A N -0.147 122.689 122.820 0.028 0.000 1.902 35 A HA -0.105 4.215 4.320 0.000 0.000 0.217 35 A C 2.221 179.815 177.584 0.016 0.000 1.181 35 A CA 1.599 53.650 52.037 0.022 0.000 0.623 35 A CB -0.934 18.079 19.000 0.022 0.000 0.818 35 A HN 0.307 nan 8.150 nan 0.000 0.443 36 V N 0.114 120.038 119.914 0.016 0.000 2.343 36 V HA -0.266 3.854 4.120 0.000 0.000 0.247 36 V C 2.387 178.491 176.094 0.016 0.000 1.051 36 V CA 2.280 64.587 62.300 0.012 0.000 1.036 36 V CB -0.826 31.004 31.823 0.012 0.000 0.654 36 V HN 0.640 nan 8.190 nan 0.000 0.451 37 E N -0.217 119.998 120.200 0.026 0.000 2.106 37 E HA -0.161 4.189 4.350 0.000 0.000 0.192 37 E C 2.178 178.795 176.600 0.029 0.000 0.984 37 E CA 1.277 57.696 56.400 0.033 0.000 0.806 37 E CB -0.146 29.585 29.700 0.051 0.000 0.750 37 E HN 0.565 nan 8.360 nan 0.000 0.458 38 I N 1.188 121.775 120.570 0.028 0.000 2.252 38 I HA -0.260 3.911 4.170 0.000 0.000 0.245 38 I C 2.590 178.714 176.117 0.012 0.000 1.102 38 I CA 0.992 62.305 61.300 0.022 0.000 1.385 38 I CB -0.182 37.830 38.000 0.020 0.000 1.064 38 I HN 0.021 nan 8.210 nan 0.000 0.414 39 K N 1.539 121.943 120.400 0.008 0.000 2.063 39 K HA -0.241 4.079 4.320 0.000 0.000 0.208 39 K C 2.008 178.609 176.600 0.001 0.000 1.048 39 K CA 1.979 58.266 56.287 -0.000 0.000 0.928 39 K CB -0.098 32.399 32.500 -0.006 0.000 0.713 39 K HN 0.490 nan 8.250 nan 0.000 0.442 40 E N 0.793 120.996 120.200 0.005 0.000 2.204 40 E HA -0.187 4.163 4.350 0.000 0.000 0.194 40 E C 2.083 178.687 176.600 0.007 0.000 0.989 40 E CA 0.803 57.206 56.400 0.005 0.000 0.824 40 E CB -0.332 29.372 29.700 0.007 0.000 0.756 40 E HN 0.355 nan 8.360 nan 0.000 0.477 41 L N 1.083 122.312 121.223 0.011 0.000 2.017 41 L HA -0.144 4.196 4.340 0.000 0.000 0.208 41 L C 2.655 179.532 176.870 0.011 0.000 1.073 41 L CA 0.869 55.717 54.840 0.013 0.000 0.745 41 L CB -0.527 41.542 42.059 0.017 0.000 0.894 41 L HN 0.040 nan 8.230 nan 0.000 0.432 42 V N 0.040 119.958 119.914 0.007 0.000 2.343 42 V HA -0.270 3.850 4.120 0.000 0.000 0.247 42 V C 2.350 178.445 176.094 0.002 0.000 1.051 42 V CA 1.771 64.074 62.300 0.004 0.000 1.036 42 V CB -0.504 31.319 31.823 -0.001 0.000 0.654 42 V HN 0.455 nan 8.190 nan 0.000 0.451 43 E N -0.425 119.775 120.200 0.000 0.000 2.265 43 E HA -0.158 4.192 4.350 0.000 0.000 0.196 43 E C 1.947 178.547 176.600 0.000 0.000 0.996 43 E CA 1.077 57.476 56.400 -0.002 0.000 0.832 43 E CB -0.136 29.562 29.700 -0.004 0.000 0.756 43 E HN 0.571 nan 8.360 nan 0.000 0.491 44 M N -0.902 118.700 119.600 0.003 0.000 2.561 44 M HA 0.141 4.621 4.480 0.000 0.000 0.238 44 M C 1.088 177.392 176.300 0.007 0.000 1.131 44 M CA 0.551 55.853 55.300 0.004 0.000 1.046 44 M CB 0.841 33.444 32.600 0.005 0.000 1.532 44 M HN 0.247 nan 8.290 nan 0.000 0.497 45 G N 0.748 109.553 108.800 0.008 0.000 2.157 45 G HA2 -0.199 3.761 3.960 0.000 0.000 0.248 45 G HA3 -0.199 3.761 3.960 0.000 0.000 0.248 45 G C 0.060 174.972 174.900 0.020 0.000 0.979 45 G CA -0.232 44.875 45.100 0.011 0.000 0.650 45 G HN 0.318 nan 8.290 nan 0.000 0.529 46 V N 0.961 120.890 119.914 0.024 0.000 2.614 46 V HA 0.348 4.468 4.120 0.000 0.000 0.291 46 V C 0.696 176.806 176.094 0.028 0.000 1.049 46 V CA -0.115 62.206 62.300 0.036 0.000 1.038 46 V CB 1.404 33.254 31.823 0.045 0.000 0.980 46 V HN 0.402 nan 8.190 nan 0.000 0.481 47 E N 3.168 123.387 120.200 0.033 0.000 2.194 47 E HA 0.428 4.778 4.350 0.000 0.000 0.284 47 E C -1.070 175.543 176.600 0.021 0.000 1.035 47 E CA -0.341 56.074 56.400 0.025 0.000 0.836 47 E CB 1.625 31.344 29.700 0.032 0.000 1.070 47 E HN 0.476 nan 8.360 nan 0.000 0.401 48 V N 3.255 123.173 119.914 0.006 0.000 2.409 48 V HA 0.280 4.400 4.120 0.000 0.000 0.291 48 V C -0.081 175.993 176.094 -0.034 0.000 1.020 48 V CA -0.661 61.636 62.300 -0.004 0.000 0.848 48 V CB 1.416 33.236 31.823 -0.005 0.000 0.990 48 V HN 0.728 nan 8.190 nan 0.000 0.430 49 S N 4.130 119.814 115.700 -0.026 0.000 2.568 49 S HA 0.887 5.357 4.470 0.000 0.000 0.302 49 S C -0.888 173.678 174.600 -0.057 0.000 1.082 49 S CA -0.770 57.367 58.200 -0.105 0.000 1.009 49 S CB 2.136 65.331 63.200 -0.008 0.000 1.069 49 S HN 0.423 nan 8.310 nan 0.000 0.500 50 V N 2.047 121.881 119.914 -0.133 0.000 2.525 50 V HA 0.458 4.578 4.120 0.000 0.000 0.299 50 V C -0.658 175.445 176.094 0.015 0.000 1.034 50 V CA -0.741 61.539 62.300 -0.034 0.000 0.863 50 V CB 1.659 33.456 31.823 -0.042 0.000 0.999 50 V HN 0.848 nan 8.190 nan 0.000 0.423 51 V N 6.493 126.472 119.914 0.109 0.000 2.394 51 V HA 0.513 4.633 4.120 0.000 0.000 0.282 51 V C -0.201 175.936 176.094 0.072 0.000 1.031 51 V CA -0.344 62.032 62.300 0.127 0.000 0.881 51 V CB 1.560 33.466 31.823 0.138 0.000 0.982 51 V HN 0.655 nan 8.190 nan 0.000 0.451 52 L N 4.158 125.414 121.223 0.056 0.000 2.329 52 L HA 0.750 5.090 4.340 0.000 0.000 0.279 52 L C 0.875 177.770 176.870 0.042 0.000 1.014 52 L CA -0.236 54.630 54.840 0.042 0.000 0.814 52 L CB 1.757 43.836 42.059 0.032 0.000 1.257 52 L HN 0.731 nan 8.230 nan 0.000 0.424 53 G N 0.448 109.274 108.800 0.042 0.000 2.588 53 G HA2 0.451 4.411 3.960 0.000 0.000 0.281 53 G HA3 0.451 4.411 3.960 0.000 0.000 0.281 53 G C 0.548 175.480 174.900 0.054 0.000 1.236 53 G CA 0.107 45.236 45.100 0.048 0.000 0.969 53 G HN 0.774 nan 8.290 nan 0.000 0.504 54 G N -1.749 107.093 108.800 0.070 0.000 3.528 54 G HA2 0.352 4.313 3.960 0.000 0.000 0.266 54 G HA3 0.352 4.313 3.960 0.000 0.000 0.266 54 G C 1.139 176.099 174.900 0.101 0.000 1.004 54 G CA 0.976 46.131 45.100 0.091 0.000 0.853 54 G HN 0.956 nan 8.290 nan 0.000 0.501 55 G N 1.824 110.663 108.800 0.065 0.000 2.598 55 G HA2 -0.152 3.808 3.960 0.000 0.000 0.215 55 G HA3 -0.152 3.808 3.960 0.000 0.000 0.215 55 G C 1.535 176.448 174.900 0.022 0.000 1.131 55 G CA 1.029 46.150 45.100 0.035 0.000 0.785 55 G HN 0.492 nan 8.290 nan 0.000 0.539 56 N N 0.577 119.298 118.700 0.034 0.000 2.396 56 N HA -0.000 4.740 4.740 0.000 0.000 0.180 56 N C 1.811 177.347 175.510 0.043 0.000 1.028 56 N CA 0.667 53.734 53.050 0.028 0.000 0.893 56 N CB -0.214 38.288 38.487 0.026 0.000 0.967 56 N HN 0.394 nan 8.380 nan 0.000 0.440 57 L N -2.174 119.094 121.223 0.076 0.000 2.500 57 L HA 0.360 4.700 4.340 0.000 0.000 0.219 57 L C -0.398 176.588 176.870 0.193 0.000 1.057 57 L CA -0.028 54.878 54.840 0.110 0.000 0.854 57 L CB 0.418 42.542 42.059 0.109 0.000 1.078 57 L HN -0.011 nan 8.230 nan 0.000 0.480 58 F N 0.809 120.771 119.950 0.019 0.000 2.607 58 F HA 0.538 5.065 4.527 0.000 0.000 0.322 58 F C -0.919 174.890 175.800 0.016 0.000 1.176 58 F CA -0.777 57.234 58.000 0.019 0.000 0.977 58 F CB 1.123 40.138 39.000 0.025 0.000 1.242 58 F HN -0.288 nan 8.300 nan 0.000 0.465 59 R N 3.243 123.304 120.500 -0.731 0.000 2.393 59 R HA 0.430 4.770 4.340 0.000 0.000 0.315 59 R C 0.835 176.528 176.300 -1.012 0.000 0.952 59 R CA -0.335 55.368 56.100 -0.662 0.000 0.842 59 R CB 1.431 31.552 30.300 -0.298 0.000 1.163 59 R HN 0.922 nan 8.270 nan 0.000 0.450 60 G N 1.465 109.796 108.800 -0.782 0.000 2.534 60 G HA2 -0.158 3.803 3.960 0.000 0.000 0.217 60 G HA3 -0.158 3.803 3.960 0.000 0.000 0.217 60 G C 1.281 176.063 174.900 -0.196 0.000 1.128 60 G CA 0.758 45.586 45.100 -0.455 0.000 0.784 60 G HN 0.634 nan 8.290 nan 0.000 0.542 61 A N 1.724 124.435 122.820 -0.181 0.000 1.870 61 A HA -0.219 4.101 4.320 0.000 0.000 0.219 61 A C 2.297 179.844 177.584 -0.062 0.000 1.224 61 A CA 2.274 54.255 52.037 -0.094 0.000 0.650 61 A CB -0.543 18.403 19.000 -0.090 0.000 0.836 61 A HN 0.402 nan 8.150 nan 0.000 0.454 62 K N -0.668 119.689 120.400 -0.071 0.000 2.026 62 K HA -0.063 4.257 4.320 0.000 0.000 0.208 62 K C 2.006 178.602 176.600 -0.007 0.000 1.048 62 K CA 1.526 57.792 56.287 -0.034 0.000 0.929 62 K CB -0.450 32.031 32.500 -0.031 0.000 0.713 62 K HN 0.470 nan 8.250 nan 0.000 0.439 63 L N 0.746 121.974 121.223 0.008 0.000 2.046 63 L HA -0.209 4.131 4.340 0.000 0.000 0.208 63 L C 2.631 179.529 176.870 0.047 0.000 1.077 63 L CA 1.155 56.027 54.840 0.054 0.000 0.747 63 L CB -0.559 41.579 42.059 0.132 0.000 0.896 63 L HN 0.249 nan 8.230 nan 0.000 0.432 64 A N -0.023 122.819 122.820 0.036 0.000 1.902 64 A HA -0.272 4.048 4.320 0.000 0.000 0.217 64 A C 2.286 179.881 177.584 0.018 0.000 1.181 64 A CA 2.054 54.110 52.037 0.032 0.000 0.623 64 A CB -0.423 18.591 19.000 0.023 0.000 0.818 64 A HN 0.244 nan 8.150 nan 0.000 0.443 65 K N 0.253 120.657 120.400 0.006 0.000 2.097 65 K HA 0.006 4.326 4.320 0.000 0.000 0.206 65 K C 1.784 178.389 176.600 0.007 0.000 1.049 65 K CA 1.573 57.862 56.287 0.002 0.000 0.933 65 K CB -0.502 31.995 32.500 -0.005 0.000 0.717 65 K HN 0.341 nan 8.250 nan 0.000 0.442 66 A N -0.957 121.871 122.820 0.012 0.000 2.168 66 A HA 0.223 4.543 4.320 0.000 0.000 0.215 66 A C 1.420 179.014 177.584 0.017 0.000 1.152 66 A CA 1.064 53.110 52.037 0.015 0.000 0.716 66 A CB -0.414 18.597 19.000 0.019 0.000 0.794 66 A HN 0.551 nan 8.150 nan 0.000 0.465 67 G N -1.802 107.010 108.800 0.020 0.000 2.159 67 G HA2 -0.178 3.782 3.960 0.000 0.000 0.170 67 G HA3 -0.178 3.782 3.960 0.000 0.000 0.170 67 G C 0.218 175.134 174.900 0.027 0.000 1.007 67 G CA 0.016 45.129 45.100 0.020 0.000 0.672 67 G HN 0.690 nan 8.290 nan 0.000 0.507 68 M N 1.387 121.009 119.600 0.036 0.000 2.260 68 M HA 0.209 4.689 4.480 0.000 0.000 0.348 68 M C 0.654 176.978 176.300 0.040 0.000 1.342 68 M CA 0.064 55.390 55.300 0.042 0.000 1.040 68 M CB 0.086 32.726 32.600 0.066 0.000 1.810 68 M HN 0.332 nan 8.290 nan 0.000 0.453 69 N N 2.767 121.484 118.700 0.029 0.000 2.411 69 N HA -0.080 4.660 4.740 0.000 0.000 0.261 69 N C 0.821 176.344 175.510 0.021 0.000 1.248 69 N CA -0.123 52.943 53.050 0.026 0.000 0.885 69 N CB 0.675 39.169 38.487 0.011 0.000 1.062 69 N HN 0.677 nan 8.380 nan 0.000 0.471 70 R N 3.267 123.802 120.500 0.059 0.000 2.152 70 R HA -0.097 4.243 4.340 0.000 0.000 0.232 70 R C 1.208 177.451 176.300 -0.095 0.000 1.117 70 R CA 1.366 57.507 56.100 0.068 0.000 0.981 70 R CB -0.461 29.966 30.300 0.213 0.000 0.870 70 R HN 0.577 nan 8.270 nan 0.000 0.451 71 V N -0.375 119.433 119.914 -0.177 0.000 2.255 71 V HA -0.271 3.849 4.120 0.000 0.000 0.247 71 V C 2.275 178.071 176.094 -0.497 0.000 1.051 71 V CA 2.007 64.029 62.300 -0.463 0.000 1.018 71 V CB -0.513 31.099 31.823 -0.351 0.000 0.641 71 V HN 0.215 nan 8.190 nan 0.000 0.445 72 V N 0.944 120.709 119.914 -0.249 0.000 2.343 72 V HA -0.197 3.923 4.120 0.000 0.000 0.247 72 V C 2.655 178.686 176.094 -0.104 0.000 1.051 72 V CA 2.193 64.407 62.300 -0.143 0.000 1.036 72 V CB -1.530 30.268 31.823 -0.042 0.000 0.654 72 V HN 0.623 nan 8.190 nan 0.000 0.451 73 G N -0.335 108.439 108.800 -0.043 0.000 2.422 73 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 73 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 73 G C 1.227 176.159 174.900 0.053 0.000 1.146 73 G CA 1.039 46.186 45.100 0.079 0.000 0.769 73 G HN 0.505 nan 8.290 nan 0.000 0.547 74 D N -0.179 120.181 120.400 -0.068 0.000 2.178 74 D HA -0.018 4.622 4.640 0.000 0.000 0.202 74 D C 2.035 178.345 176.300 0.016 0.000 0.974 74 D CA 0.659 54.620 54.000 -0.065 0.000 0.841 74 D CB -0.352 40.313 40.800 -0.225 0.000 0.953 74 D HN 0.547 nan 8.370 nan 0.000 0.478 75 H N -0.405 118.632 119.070 -0.054 0.000 2.357 75 H HA 0.020 4.576 4.556 0.000 0.000 0.301 75 H C 2.174 177.464 175.328 -0.063 0.000 1.082 75 H CA 0.672 56.696 56.048 -0.040 0.000 1.342 75 H CB 0.138 29.840 29.762 -0.101 0.000 1.389 75 H HN 0.058 nan 8.280 nan 0.000 0.511 76 M N -0.133 119.433 119.600 -0.057 0.000 2.086 76 M HA -0.115 4.365 4.480 0.000 0.000 0.261 76 M C 2.754 178.934 176.300 -0.200 0.000 1.067 76 M CA 1.545 56.663 55.300 -0.303 0.000 1.116 76 M CB -0.280 31.825 32.600 -0.826 0.000 1.348 76 M HN 0.385 nan 8.290 nan 0.000 0.407 77 G N 0.065 108.848 108.800 -0.028 0.000 2.440 77 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 77 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 77 G C 1.531 176.502 174.900 0.117 0.000 1.154 77 G CA 0.829 46.019 45.100 0.150 0.000 0.767 77 G HN 0.349 nan 8.290 nan 0.000 0.552 78 M N -0.176 119.506 119.600 0.138 0.000 2.117 78 M HA 0.059 4.539 4.480 0.000 0.000 0.262 78 M C 2.569 178.961 176.300 0.153 0.000 1.065 78 M CA 1.079 56.474 55.300 0.158 0.000 1.114 78 M CB -0.336 32.454 32.600 0.317 0.000 1.361 78 M HN 0.162 nan 8.290 nan 0.000 0.408 79 L N -0.445 120.889 121.223 0.185 0.000 2.083 79 L HA -0.167 4.173 4.340 0.000 0.000 0.209 79 L C 2.809 179.726 176.870 0.078 0.000 1.083 79 L CA 1.074 56.003 54.840 0.149 0.000 0.752 79 L CB -0.981 41.125 42.059 0.078 0.000 0.899 79 L HN 0.300 nan 8.230 nan 0.000 0.433 80 A N 0.458 123.315 122.820 0.062 0.000 1.908 80 A HA -0.256 4.064 4.320 0.000 0.000 0.218 80 A C 2.462 180.084 177.584 0.064 0.000 1.181 80 A CA 2.428 54.507 52.037 0.071 0.000 0.627 80 A CB -1.080 17.989 19.000 0.116 0.000 0.818 80 A HN 0.544 nan 8.150 nan 0.000 0.445 81 T N -2.486 112.103 114.554 0.059 0.000 2.881 81 T HA -0.084 4.266 4.350 0.000 0.000 0.270 81 T C 1.613 176.326 174.700 0.022 0.000 1.068 81 T CA 1.522 63.644 62.100 0.038 0.000 1.131 81 T CB -0.676 68.206 68.868 0.023 0.000 0.871 81 T HN 0.120 nan 8.240 nan 0.000 0.479 82 V N 1.366 121.294 119.914 0.023 0.000 2.379 82 V HA -0.050 4.070 4.120 0.000 0.000 0.245 82 V C 2.778 178.888 176.094 0.026 0.000 1.044 82 V CA 1.773 64.085 62.300 0.019 0.000 1.036 82 V CB -0.766 31.079 31.823 0.037 0.000 0.664 82 V HN 0.427 nan 8.190 nan 0.000 0.453 83 M N 0.351 119.971 119.600 0.034 0.000 2.117 83 M HA -0.167 4.313 4.480 0.000 0.000 0.262 83 M C 2.201 178.517 176.300 0.027 0.000 1.065 83 M CA 1.751 57.070 55.300 0.031 0.000 1.114 83 M CB -0.638 31.983 32.600 0.036 0.000 1.361 83 M HN 0.341 nan 8.290 nan 0.000 0.408 84 N N 0.542 119.261 118.700 0.031 0.000 2.120 84 N HA -0.096 4.644 4.740 0.000 0.000 0.188 84 N C 1.825 177.347 175.510 0.020 0.000 1.024 84 N CA 1.695 54.761 53.050 0.028 0.000 0.852 84 N CB -0.783 37.723 38.487 0.032 0.000 1.003 84 N HN 0.457 nan 8.380 nan 0.000 0.424 85 G N 1.283 110.093 108.800 0.016 0.000 2.440 85 G HA2 -0.184 3.776 3.960 0.000 0.000 0.218 85 G HA3 -0.184 3.776 3.960 0.000 0.000 0.218 85 G C 1.725 176.629 174.900 0.006 0.000 1.154 85 G CA 0.441 45.546 45.100 0.007 0.000 0.767 85 G HN 0.241 nan 8.290 nan 0.000 0.552 86 L N 0.496 121.725 121.223 0.010 0.000 2.056 86 L HA 0.006 4.346 4.340 0.000 0.000 0.207 86 L C 3.404 180.279 176.870 0.009 0.000 1.078 86 L CA 0.953 55.797 54.840 0.006 0.000 0.749 86 L CB -0.343 41.719 42.059 0.006 0.000 0.901 86 L HN 0.302 nan 8.230 nan 0.000 0.433 87 A N -0.497 122.332 122.820 0.015 0.000 1.902 87 A HA -0.272 4.048 4.320 0.000 0.000 0.217 87 A C 2.229 179.828 177.584 0.025 0.000 1.181 87 A CA 2.007 54.056 52.037 0.020 0.000 0.623 87 A CB -0.490 18.523 19.000 0.022 0.000 0.818 87 A HN 0.351 nan 8.150 nan 0.000 0.443 88 M N -0.276 119.337 119.600 0.021 0.000 2.117 88 M HA -0.083 4.397 4.480 0.000 0.000 0.262 88 M C 2.082 178.398 176.300 0.027 0.000 1.065 88 M CA 1.875 57.188 55.300 0.022 0.000 1.114 88 M CB -0.552 32.056 32.600 0.013 0.000 1.361 88 M HN 0.449 nan 8.290 nan 0.000 0.408 89 R N -0.376 120.136 120.500 0.020 0.000 2.080 89 R HA -0.229 4.111 4.340 0.000 0.000 0.236 89 R C 1.916 178.254 176.300 0.063 0.000 1.137 89 R CA 2.375 58.492 56.100 0.028 0.000 0.943 89 R CB -0.733 29.572 30.300 0.008 0.000 0.846 89 R HN 0.570 nan 8.270 nan 0.000 0.431 90 D N -0.725 119.704 120.400 0.048 0.000 2.144 90 D HA -0.130 4.510 4.640 0.000 0.000 0.199 90 D C 1.848 178.231 176.300 0.139 0.000 0.984 90 D CA 1.427 55.473 54.000 0.076 0.000 0.834 90 D CB -0.036 40.782 40.800 0.030 0.000 0.955 90 D HN 0.108 nan 8.370 nan 0.000 0.465 91 S N -1.176 114.577 115.700 0.090 0.000 2.368 91 S HA -0.045 4.425 4.470 0.000 0.000 0.224 91 S C 1.947 176.594 174.600 0.078 0.000 1.029 91 S CA 0.645 58.892 58.200 0.077 0.000 0.988 91 S CB -0.248 62.981 63.200 0.049 0.000 0.838 91 S HN 0.287 nan 8.310 nan 0.000 0.462 92 L N -0.008 121.262 121.223 0.079 0.000 2.056 92 L HA -0.044 4.296 4.340 0.000 0.000 0.207 92 L C 2.218 179.134 176.870 0.076 0.000 1.078 92 L CA 1.556 56.432 54.840 0.060 0.000 0.749 92 L CB -0.602 41.486 42.059 0.048 0.000 0.901 92 L HN 0.384 nan 8.230 nan 0.000 0.433 93 F N 0.913 120.860 119.950 -0.006 0.000 2.095 93 F HA -0.246 4.281 4.527 0.000 0.000 0.298 93 F C 2.684 178.482 175.800 -0.002 0.000 1.104 93 F CA 1.564 59.561 58.000 -0.005 0.000 1.232 93 F CB -0.173 38.824 39.000 -0.005 0.000 0.987 93 F HN -0.141 nan 8.300 nan 0.000 0.475 94 R N 0.072 120.627 120.500 0.092 0.000 2.152 94 R HA -0.049 4.291 4.340 0.000 0.000 0.232 94 R C 2.031 178.268 176.300 -0.106 0.000 1.117 94 R CA 0.916 57.003 56.100 -0.022 0.000 0.981 94 R CB -0.599 29.763 30.300 0.104 0.000 0.870 94 R HN 0.383 nan 8.270 nan 0.000 0.451 95 A N 0.937 123.713 122.820 -0.074 0.000 2.278 95 A HA 0.009 4.329 4.320 0.000 0.000 0.212 95 A C -0.373 177.146 177.584 -0.109 0.000 1.213 95 A CA 0.137 52.132 52.037 -0.070 0.000 0.840 95 A CB 0.121 19.104 19.000 -0.028 0.000 0.866 95 A HN 0.324 nan 8.150 nan 0.000 0.489 96 D N -0.756 119.524 120.400 -0.200 0.000 2.716 96 D HA -0.119 4.521 4.640 0.000 0.000 0.239 96 D C -0.573 175.657 176.300 -0.116 0.000 1.125 96 D CA 0.983 54.856 54.000 -0.212 0.000 0.681 96 D CB -1.827 38.874 40.800 -0.165 0.000 1.070 96 D HN 0.232 nan 8.370 nan 0.000 0.432 97 V N 1.060 120.925 119.914 -0.080 0.000 2.448 97 V HA 0.234 4.354 4.120 0.000 0.000 0.295 97 V C 0.669 176.766 176.094 0.005 0.000 1.025 97 V CA -0.998 61.285 62.300 -0.029 0.000 0.859 97 V CB 2.007 33.823 31.823 -0.012 0.000 0.988 97 V HN 0.125 nan 8.190 nan 0.000 0.431 98 N N 3.589 122.294 118.700 0.008 0.000 2.438 98 N HA 0.387 5.127 4.740 0.000 0.000 0.267 98 N C -0.338 175.186 175.510 0.023 0.000 1.222 98 N CA 0.392 53.459 53.050 0.030 0.000 0.930 98 N CB 1.143 39.640 38.487 0.016 0.000 1.083 98 N HN 0.950 nan 8.380 nan 0.000 0.476 99 A N 3.626 126.470 122.820 0.039 0.000 2.475 99 A HA 0.668 4.988 4.320 0.000 0.000 0.301 99 A C -0.897 176.691 177.584 0.006 0.000 1.059 99 A CA -0.799 51.245 52.037 0.011 0.000 0.710 99 A CB 1.524 20.532 19.000 0.013 0.000 1.288 99 A HN 0.526 nan 8.150 nan 0.000 0.408 100 K N 0.886 121.272 120.400 -0.024 0.000 2.371 100 K HA 0.567 4.887 4.320 0.000 0.000 0.251 100 K C -1.746 174.828 176.600 -0.043 0.000 0.934 100 K CA -0.715 55.558 56.287 -0.023 0.000 0.798 100 K CB 2.459 34.946 32.500 -0.021 0.000 1.204 100 K HN 0.541 nan 8.250 nan 0.000 0.427 101 L N 2.880 124.091 121.223 -0.020 0.000 2.296 101 L HA 0.499 4.839 4.340 0.000 0.000 0.286 101 L C -0.804 176.084 176.870 0.031 0.000 1.023 101 L CA -0.109 54.723 54.840 -0.013 0.000 0.812 101 L CB 1.062 43.118 42.059 -0.004 0.000 1.223 101 L HN 0.606 nan 8.230 nan 0.000 0.421 102 M N 3.444 123.091 119.600 0.079 0.000 2.456 102 M HA 0.458 4.938 4.480 0.000 0.000 0.324 102 M C -0.508 175.890 176.300 0.164 0.000 1.124 102 M CA -0.404 55.005 55.300 0.181 0.000 0.959 102 M CB 2.164 34.997 32.600 0.389 0.000 1.692 102 M HN 0.666 nan 8.290 nan 0.000 0.444 103 S N 0.623 116.395 115.700 0.119 0.000 2.526 103 S HA 0.653 5.123 4.470 0.000 0.000 0.293 103 S C 0.639 175.229 174.600 -0.016 0.000 1.092 103 S CA -0.252 57.942 58.200 -0.009 0.000 0.980 103 S CB 1.758 64.939 63.200 -0.032 0.000 1.048 103 S HN 0.789 nan 8.310 nan 0.000 0.483 104 A N 4.168 126.865 122.820 -0.205 0.000 1.948 104 A HA 0.111 4.431 4.320 0.000 0.000 0.220 104 A C 0.448 178.022 177.584 -0.017 0.000 1.177 104 A CA 1.080 53.017 52.037 -0.167 0.000 0.636 104 A CB -0.720 18.094 19.000 -0.311 0.000 0.815 104 A HN 0.772 nan 8.150 nan 0.000 0.449 105 F N 0.036 120.008 119.950 0.037 0.000 2.411 105 F HA 0.326 4.853 4.527 0.000 0.000 0.350 105 F C 0.707 176.524 175.800 0.029 0.000 1.114 105 F CA -0.923 57.087 58.000 0.017 0.000 1.135 105 F CB 0.689 39.682 39.000 -0.011 0.000 1.120 105 F HN 0.172 nan 8.300 nan 0.000 0.495 106 Q N 4.431 124.357 119.800 0.210 0.000 2.262 106 Q HA 0.107 4.447 4.340 0.000 0.000 0.298 106 Q C -1.122 174.951 176.000 0.120 0.000 1.083 106 Q CA 0.286 56.164 55.803 0.127 0.000 0.962 106 Q CB 0.401 29.190 28.738 0.085 0.000 1.104 106 Q HN 0.740 nan 8.270 nan 0.000 0.376 107 L N 5.441 126.721 121.223 0.096 0.000 2.470 107 L HA 0.339 4.679 4.340 0.000 0.000 0.253 107 L C -0.496 176.401 176.870 0.045 0.000 1.163 107 L CA -0.433 54.454 54.840 0.077 0.000 0.932 107 L CB 0.848 42.963 42.059 0.093 0.000 1.213 107 L HN 0.682 nan 8.230 nan 0.000 0.485 108 N N 1.450 120.170 118.700 0.033 0.000 2.411 108 N HA 0.142 4.882 4.740 0.000 0.000 0.261 108 N C 1.176 176.694 175.510 0.013 0.000 1.248 108 N CA 1.020 54.082 53.050 0.019 0.000 0.885 108 N CB 0.643 39.137 38.487 0.013 0.000 1.062 108 N HN 0.804 nan 8.380 nan 0.000 0.471 109 G N 1.839 110.644 108.800 0.008 0.000 2.199 109 G HA2 -0.274 3.687 3.960 0.000 0.000 0.254 109 G HA3 -0.274 3.687 3.960 0.000 0.000 0.254 109 G C 0.680 175.580 174.900 -0.000 0.000 0.982 109 G CA 0.157 45.258 45.100 0.001 0.000 0.632 109 G HN 0.568 nan 8.290 nan 0.000 0.529 110 I N -0.054 120.521 120.570 0.008 0.000 3.136 110 I HA 0.257 4.428 4.170 0.000 0.000 0.262 110 I C 1.562 177.683 176.117 0.007 0.000 1.132 110 I CA 1.185 62.490 61.300 0.008 0.000 1.450 110 I CB 0.479 38.491 38.000 0.021 0.000 1.315 110 I HN 0.673 nan 8.210 nan 0.000 0.460 111 C N -1.767 117.544 119.300 0.017 0.000 3.272 111 C HA 0.488 4.948 4.460 0.000 0.000 0.363 111 C C -1.129 173.877 174.990 0.028 0.000 1.514 111 C CA -1.165 57.864 59.018 0.018 0.000 1.185 111 C CB 0.912 28.665 27.740 0.022 0.000 1.716 111 C HN 0.140 nan 8.230 nan 0.000 0.440 112 D N 1.265 121.685 120.400 0.032 0.000 2.339 112 D HA 0.517 5.157 4.640 0.000 0.000 0.245 112 D C 0.060 176.400 176.300 0.067 0.000 1.115 112 D CA 0.604 54.628 54.000 0.040 0.000 0.917 112 D CB 1.133 41.955 40.800 0.036 0.000 1.192 112 D HN 0.715 nan 8.370 nan 0.000 0.428 113 T N 1.483 116.075 114.554 0.063 0.000 2.856 113 T HA 0.085 4.435 4.350 0.000 0.000 0.292 113 T C -0.284 174.485 174.700 0.114 0.000 0.980 113 T CA -0.306 61.848 62.100 0.091 0.000 1.091 113 T CB 0.194 69.105 68.868 0.071 0.000 0.936 113 T HN 0.201 nan 8.240 nan 0.000 0.503 114 Y N 3.915 124.248 120.300 0.055 0.000 2.526 114 Y HA 0.234 4.785 4.550 0.000 0.000 0.330 114 Y C 0.435 176.376 175.900 0.068 0.000 1.156 114 Y CA -0.028 58.118 58.100 0.077 0.000 1.419 114 Y CB 0.329 38.818 38.460 0.048 0.000 1.250 114 Y HN 0.584 nan 8.280 nan 0.000 0.540 115 N N 7.267 125.493 118.700 -0.790 0.000 2.503 115 N HA 0.011 4.751 4.740 0.000 0.000 0.287 115 N C 0.499 175.521 175.510 -0.813 0.000 1.096 115 N CA -0.621 52.053 53.050 -0.627 0.000 0.936 115 N CB 0.533 38.846 38.487 -0.289 0.000 1.570 115 N HN 0.953 nan 8.380 nan 0.000 0.504 116 W N 3.823 124.681 121.300 -0.738 0.000 2.338 116 W HA -0.150 4.510 4.660 0.000 0.000 0.304 116 W C 1.201 177.616 176.519 -0.172 0.000 1.212 116 W CA 1.730 58.848 57.345 -0.378 0.000 1.264 116 W CB -1.511 27.883 29.460 -0.109 0.000 1.142 116 W HN 0.514 nan 8.180 nan 0.000 0.512 117 S N 0.462 115.410 115.700 -1.252 0.000 2.414 117 S HA -0.141 4.329 4.470 0.000 0.000 0.227 117 S C 1.609 175.899 174.600 -0.517 0.000 1.022 117 S CA 1.098 58.622 58.200 -1.127 0.000 0.958 117 S CB -0.537 61.803 63.200 -1.434 0.000 0.797 117 S HN 0.108 nan 8.310 nan 0.000 0.493 118 E N 2.118 122.070 120.200 -0.414 0.000 2.106 118 E HA 0.042 4.392 4.350 0.000 0.000 0.192 118 E C 2.379 178.897 176.600 -0.136 0.000 0.984 118 E CA 1.163 57.423 56.400 -0.233 0.000 0.806 118 E CB -0.732 28.852 29.700 -0.193 0.000 0.750 118 E HN 0.678 nan 8.360 nan 0.000 0.458 119 A N 1.339 124.095 122.820 -0.107 0.000 1.877 119 A HA -0.142 4.178 4.320 0.000 0.000 0.216 119 A C 2.347 179.966 177.584 0.057 0.000 1.186 119 A CA 1.073 53.151 52.037 0.067 0.000 0.620 119 A CB -0.671 18.520 19.000 0.317 0.000 0.822 119 A HN 0.166 nan 8.150 nan 0.000 0.443 120 I N -0.478 120.101 120.570 0.015 0.000 2.208 120 I HA -0.318 3.852 4.170 0.000 0.000 0.245 120 I C 2.490 178.592 176.117 -0.025 0.000 1.097 120 I CA 1.826 63.133 61.300 0.012 0.000 1.363 120 I CB -0.302 37.687 38.000 -0.017 0.000 1.051 120 I HN 0.314 nan 8.210 nan 0.000 0.413 121 K N 0.357 120.711 120.400 -0.076 0.000 2.063 121 K HA -0.167 4.154 4.320 0.000 0.000 0.208 121 K C 2.131 178.708 176.600 -0.038 0.000 1.048 121 K CA 1.543 57.790 56.287 -0.066 0.000 0.928 121 K CB -0.171 32.272 32.500 -0.094 0.000 0.713 121 K HN 0.272 nan 8.250 nan 0.000 0.442 122 M N 0.516 120.098 119.600 -0.031 0.000 2.175 122 M HA -0.144 4.336 4.480 0.000 0.000 0.264 122 M C 2.076 178.371 176.300 -0.008 0.000 1.063 122 M CA 1.427 56.716 55.300 -0.019 0.000 1.119 122 M CB -0.286 32.303 32.600 -0.017 0.000 1.377 122 M HN 0.116 nan 8.290 nan 0.000 0.415 123 L N -0.444 120.782 121.223 0.006 0.000 2.046 123 L HA -0.197 4.143 4.340 0.000 0.000 0.208 123 L C 2.579 179.455 176.870 0.011 0.000 1.077 123 L CA 1.359 56.208 54.840 0.015 0.000 0.747 123 L CB -0.530 41.555 42.059 0.044 0.000 0.896 123 L HN 0.259 nan 8.230 nan 0.000 0.432 124 R N 0.134 120.638 120.500 0.007 0.000 2.120 124 R HA -0.143 4.197 4.340 0.000 0.000 0.234 124 R C 1.729 178.028 176.300 -0.001 0.000 1.123 124 R CA 1.082 57.184 56.100 0.004 0.000 0.975 124 R CB -0.160 30.139 30.300 -0.002 0.000 0.866 124 R HN 0.434 nan 8.270 nan 0.000 0.446 125 E N 0.737 120.933 120.200 -0.006 0.000 2.512 125 E HA -0.043 4.307 4.350 0.000 0.000 0.195 125 E C -0.267 176.330 176.600 -0.004 0.000 1.083 125 E CA 0.121 56.517 56.400 -0.007 0.000 0.873 125 E CB 0.150 29.843 29.700 -0.011 0.000 0.897 125 E HN 0.150 nan 8.360 nan 0.000 0.514 126 K N 0.400 120.799 120.400 -0.002 0.000 3.192 126 K HA -0.209 4.111 4.320 0.000 0.000 0.278 126 K C -0.487 176.111 176.600 -0.005 0.000 1.164 126 K CA 0.429 56.716 56.287 -0.001 0.000 0.816 126 K CB -1.418 31.082 32.500 0.000 0.000 1.256 126 K HN 0.139 nan 8.250 nan 0.000 0.497 127 R N 0.598 121.093 120.500 -0.008 0.000 2.404 127 R HA 0.353 4.693 4.340 0.000 0.000 0.291 127 R C 0.252 176.537 176.300 -0.025 0.000 1.025 127 R CA -0.791 55.301 56.100 -0.013 0.000 0.991 127 R CB 1.272 31.563 30.300 -0.014 0.000 1.053 127 R HN -0.098 nan 8.270 nan 0.000 0.479 128 V N 4.035 123.931 119.914 -0.030 0.000 2.521 128 V HA 0.060 4.180 4.120 0.000 0.000 0.286 128 V C 0.113 176.146 176.094 -0.101 0.000 1.034 128 V CA -0.110 62.157 62.300 -0.055 0.000 1.045 128 V CB 1.108 32.907 31.823 -0.039 0.000 0.974 128 V HN 0.437 nan 8.190 nan 0.000 0.480 129 V N 7.105 126.910 119.914 -0.180 0.000 2.370 129 V HA 0.461 4.581 4.120 0.000 0.000 0.283 129 V C -0.032 175.731 176.094 -0.551 0.000 1.023 129 V CA -0.440 61.663 62.300 -0.328 0.000 0.857 129 V CB 1.385 32.998 31.823 -0.350 0.000 0.985 129 V HN 0.644 nan 8.190 nan 0.000 0.443 130 I N 5.154 125.481 120.570 -0.405 0.000 2.331 130 I HA 0.440 4.611 4.170 0.000 0.000 0.292 130 I C -0.606 175.301 176.117 -0.351 0.000 0.998 130 I CA -0.056 61.041 61.300 -0.338 0.000 1.267 130 I CB 0.963 38.883 38.000 -0.132 0.000 1.386 130 I HN 0.426 nan 8.210 nan 0.000 0.476 131 F N 4.681 124.631 119.950 -0.000 0.000 2.411 131 F HA 0.461 4.988 4.527 0.000 0.000 0.352 131 F C 0.631 176.387 175.800 -0.074 0.000 1.123 131 F CA -0.551 57.422 58.000 -0.045 0.000 1.044 131 F CB 1.613 40.553 39.000 -0.100 0.000 1.135 131 F HN 0.489 nan 8.300 nan 0.000 0.461 132 S N 1.875 117.627 115.700 0.087 0.000 2.671 132 S HA 0.792 5.262 4.470 0.000 0.000 0.299 132 S C 0.251 174.755 174.600 -0.159 0.000 1.116 132 S CA -0.292 57.894 58.200 -0.023 0.000 0.912 132 S CB 1.796 64.980 63.200 -0.027 0.000 1.130 132 S HN 1.568 nan 8.310 nan 0.000 0.501 133 A N -0.257 122.437 122.820 -0.210 0.000 2.952 133 A HA 0.198 4.518 4.320 0.000 0.000 0.252 133 A C 1.911 179.299 177.584 -0.326 0.000 1.323 133 A CA 1.258 53.031 52.037 -0.440 0.000 0.957 133 A CB -2.483 15.845 19.000 -1.120 0.000 1.130 133 A HN 3.007 nan 8.150 nan 0.000 0.799 134 G N -1.461 107.238 108.800 -0.168 0.000 2.611 134 G HA2 -0.187 3.773 3.960 0.000 0.000 0.301 134 G HA3 -0.187 3.773 3.960 0.000 0.000 0.301 134 G C 1.408 176.204 174.900 -0.172 0.000 1.233 134 G CA 2.150 47.183 45.100 -0.111 0.000 0.993 134 G HN 2.260 nan 8.290 nan 0.000 0.553 135 T N -1.619 112.873 114.554 -0.103 0.000 3.107 135 T HA 0.462 4.812 4.350 0.000 0.000 0.249 135 T C 2.383 177.062 174.700 -0.035 0.000 1.096 135 T CA 1.507 63.532 62.100 -0.125 0.000 1.012 135 T CB 0.369 69.139 68.868 -0.162 0.000 0.977 135 T HN 2.761 nan 8.240 nan 0.000 0.527 136 G N 1.484 110.303 108.800 0.032 0.000 2.217 136 G HA2 -0.226 3.734 3.960 0.000 0.000 0.246 136 G HA3 -0.226 3.734 3.960 0.000 0.000 0.246 136 G C -0.070 175.003 174.900 0.288 0.000 0.990 136 G CA -0.137 45.111 45.100 0.247 0.000 0.627 136 G HN 0.616 nan 8.290 nan 0.000 0.522 137 N N 1.448 120.280 118.700 0.220 0.000 2.384 137 N HA 0.573 5.313 4.740 0.000 0.000 0.301 137 N C -2.716 172.939 175.510 0.240 0.000 1.133 137 N CA -1.144 52.060 53.050 0.257 0.000 0.853 137 N CB 2.564 41.233 38.487 0.305 0.000 1.241 137 N HN 0.157 nan 8.380 nan 0.000 0.502 138 P HA 0.289 nan 4.420 nan 0.000 0.276 138 P C -0.336 176.665 177.300 -0.498 0.000 1.261 138 P CA -0.111 62.733 63.100 -0.427 0.000 0.800 138 P CB 0.427 31.520 31.700 -1.012 0.000 1.066 139 F N -4.143 115.648 119.950 -0.264 0.000 2.953 139 F HA -0.184 4.343 4.527 0.000 0.000 0.292 139 F C -0.262 175.019 175.800 -0.866 0.000 0.747 139 F CA 0.488 58.172 58.000 -0.527 0.000 1.222 139 F CB -3.072 35.564 39.000 -0.607 0.000 1.457 139 F HN 0.091 nan 8.300 nan 0.000 0.383 140 F N -0.010 120.015 119.950 0.124 0.000 2.499 140 F HA 0.509 5.036 4.527 0.000 0.000 0.333 140 F C 0.797 176.629 175.800 0.054 0.000 1.138 140 F CA -0.857 57.192 58.000 0.081 0.000 0.945 140 F CB 1.456 40.486 39.000 0.051 0.000 1.181 140 F HN -0.011 nan 8.300 nan 0.000 0.435 141 T N -1.740 112.931 114.554 0.195 0.000 2.748 141 T HA 0.075 4.426 4.350 0.000 0.000 0.304 141 T C 1.227 175.996 174.700 0.115 0.000 1.041 141 T CA -0.321 61.855 62.100 0.126 0.000 1.033 141 T CB 0.954 69.883 68.868 0.101 0.000 0.995 141 T HN 0.616 nan 8.240 nan 0.000 0.536 142 T N 0.725 115.329 114.554 0.084 0.000 2.833 142 T HA -0.105 4.245 4.350 0.000 0.000 0.269 142 T C 1.477 176.213 174.700 0.061 0.000 1.054 142 T CA 1.426 63.565 62.100 0.064 0.000 1.135 142 T CB -0.489 68.413 68.868 0.057 0.000 0.869 142 T HN 0.645 nan 8.240 nan 0.000 0.466 143 D N 0.962 121.406 120.400 0.074 0.000 2.144 143 D HA -0.036 4.604 4.640 0.000 0.000 0.199 143 D C 2.405 178.747 176.300 0.071 0.000 0.984 143 D CA 0.870 54.917 54.000 0.079 0.000 0.834 143 D CB -0.340 40.519 40.800 0.098 0.000 0.955 143 D HN 0.249 nan 8.370 nan 0.000 0.465 144 S N -0.216 115.534 115.700 0.083 0.000 2.368 144 S HA -0.110 4.361 4.470 0.000 0.000 0.224 144 S C 2.079 176.671 174.600 -0.014 0.000 1.029 144 S CA 1.249 59.486 58.200 0.061 0.000 0.988 144 S CB -0.244 63.038 63.200 0.137 0.000 0.838 144 S HN 0.295 nan 8.310 nan 0.000 0.462 145 T N 2.395 116.941 114.554 -0.014 0.000 2.684 145 T HA -0.125 4.225 4.350 0.000 0.000 0.267 145 T C 2.103 176.749 174.700 -0.090 0.000 1.036 145 T CA 1.357 63.408 62.100 -0.083 0.000 1.148 145 T CB -0.599 68.235 68.868 -0.057 0.000 0.863 145 T HN 0.463 nan 8.240 nan 0.000 0.436 146 A N 0.695 123.503 122.820 -0.020 0.000 1.873 146 A HA -0.179 4.141 4.320 0.000 0.000 0.218 146 A C 2.756 180.328 177.584 -0.021 0.000 1.193 146 A CA 1.867 53.909 52.037 0.007 0.000 0.629 146 A CB -1.416 17.612 19.000 0.047 0.000 0.826 146 A HN 0.647 nan 8.150 nan 0.000 0.447 147 C N -1.464 117.820 119.300 -0.026 0.000 2.432 147 C HA -0.064 4.396 4.460 0.000 0.000 0.277 147 C C 2.573 177.490 174.990 -0.122 0.000 1.249 147 C CA 1.128 60.114 59.018 -0.053 0.000 1.725 147 C CB -1.485 26.233 27.740 -0.036 0.000 2.028 147 C HN 0.704 nan 8.230 nan 0.000 0.477 148 L N 1.214 122.346 121.223 -0.153 0.000 2.017 148 L HA -0.110 4.230 4.340 0.000 0.000 0.208 148 L C 2.666 179.395 176.870 -0.236 0.000 1.073 148 L CA 1.951 56.660 54.840 -0.218 0.000 0.745 148 L CB -0.672 41.246 42.059 -0.235 0.000 0.894 148 L HN 0.187 nan 8.230 nan 0.000 0.432 149 R N -0.008 120.331 120.500 -0.268 0.000 2.075 149 R HA -0.024 4.316 4.340 0.000 0.000 0.232 149 R C 2.228 178.442 176.300 -0.143 0.000 1.126 149 R CA 1.167 57.050 56.100 -0.361 0.000 0.963 149 R CB -1.522 28.417 30.300 -0.601 0.000 0.858 149 R HN 0.586 nan 8.270 nan 0.000 0.435 150 G N 1.350 110.109 108.800 -0.069 0.000 2.446 150 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 150 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 150 G C 1.624 176.510 174.900 -0.024 0.000 1.168 150 G CA 0.706 45.802 45.100 -0.006 0.000 0.771 150 G HN 0.235 nan 8.290 nan 0.000 0.551 151 I N 0.438 120.952 120.570 -0.094 0.000 2.202 151 I HA -0.122 4.048 4.170 0.000 0.000 0.242 151 I C 2.780 178.847 176.117 -0.084 0.000 1.091 151 I CA 1.287 62.511 61.300 -0.127 0.000 1.368 151 I CB -0.311 37.504 38.000 -0.307 0.000 1.058 151 I HN 0.228 nan 8.210 nan 0.000 0.410 152 E N 0.927 121.072 120.200 -0.091 0.000 2.085 152 E HA -0.228 4.122 4.350 0.000 0.000 0.194 152 E C 1.896 178.596 176.600 0.166 0.000 0.994 152 E CA 1.693 58.084 56.400 -0.015 0.000 0.801 152 E CB -0.225 29.492 29.700 0.029 0.000 0.743 152 E HN 0.652 nan 8.360 nan 0.000 0.453 153 I N -1.449 119.218 120.570 0.162 0.000 3.812 153 I HA 0.135 4.305 4.170 0.000 0.000 0.320 153 I C -0.459 175.753 176.117 0.157 0.000 1.276 153 I CA 0.021 61.453 61.300 0.220 0.000 1.164 153 I CB -0.163 38.008 38.000 0.284 0.000 1.009 153 I HN -0.111 nan 8.210 nan 0.000 0.431 154 E N 0.771 121.036 120.200 0.109 0.000 2.320 154 E HA -0.202 4.149 4.350 0.000 0.000 0.234 154 E C 0.390 177.035 176.600 0.075 0.000 1.183 154 E CA 0.275 56.726 56.400 0.084 0.000 0.713 154 E CB -1.496 28.265 29.700 0.101 0.000 1.226 154 E HN 0.745 nan 8.360 nan 0.000 0.382 155 A N 0.733 123.591 122.820 0.063 0.000 2.407 155 A HA 0.133 4.453 4.320 0.000 0.000 0.248 155 A C 1.051 178.650 177.584 0.024 0.000 1.082 155 A CA -0.048 52.014 52.037 0.042 0.000 0.785 155 A CB 0.442 19.461 19.000 0.031 0.000 1.020 155 A HN 0.208 nan 8.150 nan 0.000 0.489 156 D N -0.326 120.083 120.400 0.015 0.000 2.269 156 D HA 0.072 4.712 4.640 0.000 0.000 0.208 156 D C 0.387 176.661 176.300 -0.044 0.000 0.963 156 D CA 1.581 55.604 54.000 0.039 0.000 0.864 156 D CB 0.229 41.119 40.800 0.150 0.000 0.936 156 D HN 0.310 nan 8.370 nan 0.000 0.505 157 V N -0.469 119.344 119.914 -0.167 0.000 3.236 157 V HA 0.238 4.358 4.120 0.000 0.000 0.287 157 V C -1.804 174.189 176.094 -0.169 0.000 1.491 157 V CA -0.820 61.336 62.300 -0.240 0.000 1.037 157 V CB 2.480 33.907 31.823 -0.659 0.000 1.160 157 V HN -0.284 nan 8.190 nan 0.000 0.453 158 V N 6.191 126.052 119.914 -0.088 0.000 2.334 158 V HA 0.474 4.594 4.120 0.000 0.000 0.281 158 V C -0.102 175.992 176.094 -0.001 0.000 1.016 158 V CA -0.453 61.833 62.300 -0.022 0.000 0.832 158 V CB 1.337 33.176 31.823 0.026 0.000 0.999 158 V HN 0.661 nan 8.190 nan 0.000 0.439 159 L N 5.327 126.559 121.223 0.015 0.000 2.295 159 L HA 0.435 4.775 4.340 0.000 0.000 0.288 159 L C 0.609 177.636 176.870 0.263 0.000 1.079 159 L CA -0.117 54.803 54.840 0.134 0.000 0.830 159 L CB 0.367 42.468 42.059 0.069 0.000 1.200 159 L HN 0.529 nan 8.230 nan 0.000 0.438 160 K N 3.764 124.314 120.400 0.250 0.000 2.220 160 K HA 0.409 4.729 4.320 0.000 0.000 0.283 160 K C -0.023 176.627 176.600 0.083 0.000 1.098 160 K CA -0.385 56.003 56.287 0.168 0.000 0.928 160 K CB 0.711 33.288 32.500 0.128 0.000 1.214 160 K HN 0.692 nan 8.250 nan 0.000 0.442 161 A N 3.376 126.161 122.820 -0.058 0.000 2.440 161 A HA 0.277 4.597 4.320 0.000 0.000 0.251 161 A C 0.325 177.729 177.584 -0.301 0.000 1.089 161 A CA -0.035 51.692 52.037 -0.518 0.000 0.779 161 A CB 0.380 19.168 19.000 -0.354 0.000 1.022 161 A HN 0.851 nan 8.150 nan 0.000 0.492 162 T N -0.779 113.559 114.554 -0.359 0.000 2.654 162 T HA 0.526 4.876 4.350 0.000 0.000 0.289 162 T C 0.176 174.785 174.700 -0.152 0.000 1.062 162 T CA -0.705 61.295 62.100 -0.166 0.000 1.041 162 T CB 1.143 69.968 68.868 -0.073 0.000 1.417 162 T HN 0.355 nan 8.240 nan 0.000 0.510 163 K N 0.421 120.776 120.400 -0.075 0.000 2.358 163 K HA 0.359 4.679 4.320 0.000 0.000 0.197 163 K C 0.648 177.237 176.600 -0.020 0.000 1.025 163 K CA 0.104 56.360 56.287 -0.052 0.000 1.104 163 K CB 0.425 32.903 32.500 -0.037 0.000 0.855 163 K HN 0.615 nan 8.250 nan 0.000 0.531 164 V N -2.801 117.118 119.914 0.008 0.000 3.155 164 V HA 0.398 4.518 4.120 0.000 0.000 0.313 164 V C 0.410 176.585 176.094 0.135 0.000 1.162 164 V CA -0.803 61.546 62.300 0.082 0.000 1.048 164 V CB 1.672 33.560 31.823 0.109 0.000 1.092 164 V HN -0.232 nan 8.190 nan 0.000 0.447 165 D N 0.620 121.163 120.400 0.238 0.000 2.277 165 D HA 0.395 5.035 4.640 0.000 0.000 0.208 165 D C 0.777 177.149 176.300 0.120 0.000 0.962 165 D CA 1.971 56.074 54.000 0.172 0.000 0.865 165 D CB 0.641 41.541 40.800 0.167 0.000 0.939 165 D HN 1.079 nan 8.370 nan 0.000 0.510 166 G N -1.231 107.642 108.800 0.122 0.000 2.393 166 G HA2 0.257 4.217 3.960 0.000 0.000 0.264 166 G HA3 0.257 4.217 3.960 0.000 0.000 0.264 166 G C -1.586 173.343 174.900 0.048 0.000 1.221 166 G CA -0.574 44.547 45.100 0.036 0.000 0.912 166 G HN -0.085 nan 8.290 nan 0.000 0.483 167 V N 1.399 121.317 119.914 0.006 0.000 2.406 167 V HA 0.545 4.665 4.120 0.000 0.000 0.272 167 V C -0.548 175.601 176.094 0.092 0.000 1.043 167 V CA -0.156 62.203 62.300 0.099 0.000 0.915 167 V CB 0.172 32.043 31.823 0.079 0.000 0.988 167 V HN 0.511 nan 8.190 nan 0.000 0.466 168 Y N 1.877 122.284 120.300 0.177 0.000 2.618 168 Y HA 0.305 4.855 4.550 0.000 0.000 0.326 168 Y C 1.277 177.309 175.900 0.220 0.000 1.168 168 Y CA -0.888 57.297 58.100 0.141 0.000 1.269 168 Y CB 0.800 39.289 38.460 0.048 0.000 1.388 168 Y HN 0.667 nan 8.280 nan 0.000 0.528 169 D N -0.714 119.869 120.400 0.304 0.000 2.317 169 D HA 0.051 4.691 4.640 0.000 0.000 0.211 169 D C -0.104 176.294 176.300 0.163 0.000 0.966 169 D CA 0.952 55.099 54.000 0.244 0.000 0.876 169 D CB 0.034 40.912 40.800 0.130 0.000 0.927 169 D HN 0.462 nan 8.370 nan 0.000 0.519 179 K N 1.696 122.145 120.400 0.082 0.000 2.227 179 K HA 0.425 4.745 4.320 0.000 0.000 0.280 179 K C -0.504 175.967 176.600 -0.215 0.000 1.041 179 K CA -0.567 55.675 56.287 -0.076 0.000 0.905 179 K CB 2.026 34.388 32.500 -0.231 0.000 1.068 179 K HN 0.630 nan 8.250 nan 0.000 0.470 180 L N 4.195 125.219 121.223 -0.331 0.000 2.313 180 L HA 0.176 4.516 4.340 0.000 0.000 0.282 180 L C -0.876 175.745 176.870 -0.415 0.000 1.092 180 L CA -0.062 54.386 54.840 -0.654 0.000 0.831 180 L CB -0.034 41.677 42.059 -0.580 0.000 1.159 180 L HN 0.363 nan 8.230 nan 0.000 0.442 181 Y N 4.520 124.675 120.300 -0.241 0.000 2.319 181 Y HA 0.156 4.706 4.550 0.000 0.000 0.328 181 Y C 1.192 177.025 175.900 -0.113 0.000 1.133 181 Y CA 0.077 58.101 58.100 -0.126 0.000 1.265 181 Y CB 1.070 39.478 38.460 -0.086 0.000 1.218 181 Y HN 0.657 nan 8.280 nan 0.000 0.508 182 K N 1.257 121.707 120.400 0.084 0.000 2.276 182 K HA 0.142 4.462 4.320 0.000 0.000 0.198 182 K C -0.413 176.216 176.600 0.049 0.000 1.052 182 K CA 0.545 56.856 56.287 0.041 0.000 0.984 182 K CB 0.431 32.941 32.500 0.016 0.000 0.836 182 K HN 0.630 nan 8.250 nan 0.000 0.490 183 N N 0.590 119.328 118.700 0.065 0.000 2.336 183 N HA 0.343 5.083 4.740 0.000 0.000 0.290 183 N C -1.614 173.898 175.510 0.003 0.000 1.058 183 N CA -0.465 52.600 53.050 0.025 0.000 0.865 183 N CB 2.251 40.749 38.487 0.018 0.000 1.581 183 N HN -0.030 nan 8.380 nan 0.000 0.480 184 L N 0.704 121.897 121.223 -0.049 0.000 2.434 184 L HA 0.460 4.800 4.340 0.000 0.000 0.260 184 L C 0.362 177.160 176.870 -0.120 0.000 0.983 184 L CA -0.746 54.036 54.840 -0.097 0.000 0.820 184 L CB 2.177 44.149 42.059 -0.145 0.000 1.361 184 L HN 0.564 nan 8.230 nan 0.000 0.410 185 S N -0.476 115.164 115.700 -0.100 0.000 2.707 185 S HA 0.397 4.867 4.470 0.000 0.000 0.276 185 S C 0.733 175.297 174.600 -0.061 0.000 1.179 185 S CA -0.462 57.662 58.200 -0.127 0.000 0.992 185 S CB 0.666 63.850 63.200 -0.027 0.000 1.030 185 S HN 0.501 nan 8.310 nan 0.000 0.554 186 Y N 0.382 120.746 120.300 0.107 0.000 2.200 186 Y HA 0.015 4.565 4.550 0.000 0.000 0.290 186 Y C 2.924 178.968 175.900 0.239 0.000 1.137 186 Y CA 1.187 59.423 58.100 0.226 0.000 1.163 186 Y CB -1.023 37.427 38.460 -0.016 0.000 0.988 186 Y HN 0.809 nan 8.280 nan 0.000 0.518 187 A N 0.448 123.429 122.820 0.268 0.000 1.873 187 A HA -0.335 3.985 4.320 0.000 0.000 0.218 187 A C 2.048 179.689 177.584 0.095 0.000 1.193 187 A CA 2.281 54.411 52.037 0.154 0.000 0.629 187 A CB -0.965 18.096 19.000 0.101 0.000 0.826 187 A HN 0.524 nan 8.150 nan 0.000 0.447 188 E N -0.730 119.500 120.200 0.051 0.000 2.049 188 E HA -0.170 4.180 4.350 0.000 0.000 0.198 188 E C 1.971 178.539 176.600 -0.054 0.000 1.007 188 E CA 1.661 58.050 56.400 -0.019 0.000 0.809 188 E CB -0.257 29.402 29.700 -0.068 0.000 0.749 188 E HN 0.324 nan 8.360 nan 0.000 0.450 189 V N 0.837 120.732 119.914 -0.032 0.000 2.282 189 V HA -0.298 3.822 4.120 0.000 0.000 0.249 189 V C 2.212 178.230 176.094 -0.126 0.000 1.057 189 V CA 1.901 64.123 62.300 -0.129 0.000 1.032 189 V CB -0.392 31.323 31.823 -0.179 0.000 0.645 189 V HN 0.334 nan 8.190 nan 0.000 0.447 190 I N -0.202 120.358 120.570 -0.017 0.000 2.353 190 I HA -0.163 4.007 4.170 0.000 0.000 0.248 190 I C 2.156 178.268 176.117 -0.009 0.000 1.119 190 I CA 1.338 62.635 61.300 -0.005 0.000 1.417 190 I CB -0.431 37.623 38.000 0.091 0.000 1.078 190 I HN 0.300 nan 8.210 nan 0.000 0.421 191 D N 1.130 121.531 120.400 0.002 0.000 2.144 191 D HA -0.123 4.517 4.640 0.000 0.000 0.200 191 D C 1.926 178.218 176.300 -0.013 0.000 0.978 191 D CA 1.212 55.213 54.000 0.001 0.000 0.833 191 D CB -0.103 40.702 40.800 0.009 0.000 0.961 191 D HN 0.282 nan 8.370 nan 0.000 0.470 192 K N 0.399 120.778 120.400 -0.035 0.000 2.444 192 K HA 0.064 4.384 4.320 0.000 0.000 0.193 192 K C -0.204 176.372 176.600 -0.039 0.000 1.024 192 K CA 0.041 56.307 56.287 -0.034 0.000 1.077 192 K CB 0.364 32.822 32.500 -0.068 0.000 0.833 192 K HN 0.094 nan 8.250 nan 0.000 0.517 193 E N 0.888 121.054 120.200 -0.056 0.000 2.389 193 E HA -0.214 4.136 4.350 0.000 0.000 0.243 193 E C -0.825 175.731 176.600 -0.075 0.000 1.154 193 E CA 0.099 56.462 56.400 -0.062 0.000 0.723 193 E CB -1.977 27.704 29.700 -0.031 0.000 1.261 193 E HN 0.318 nan 8.360 nan 0.000 0.390 194 L N 1.303 122.456 121.223 -0.117 0.000 2.397 194 L HA 0.132 4.472 4.340 0.000 0.000 0.271 194 L C 1.205 177.996 176.870 -0.131 0.000 1.148 194 L CA -0.078 54.697 54.840 -0.107 0.000 0.825 194 L CB 0.428 42.389 42.059 -0.163 0.000 1.117 194 L HN 0.100 nan 8.230 nan 0.000 0.456 195 K N 2.967 123.329 120.400 -0.064 0.000 2.310 195 K HA 0.305 4.626 4.320 0.000 0.000 0.290 195 K C -0.457 176.109 176.600 -0.056 0.000 1.077 195 K CA -0.445 55.806 56.287 -0.059 0.000 0.922 195 K CB 1.376 33.868 32.500 -0.013 0.000 1.057 195 K HN 0.416 nan 8.250 nan 0.000 0.479 196 V N 3.260 123.110 119.914 -0.106 0.000 3.279 196 V HA 0.198 4.318 4.120 0.000 0.000 0.213 196 V C 0.290 176.383 176.094 -0.001 0.000 1.335 196 V CA 0.536 62.802 62.300 -0.057 0.000 1.317 196 V CB 0.191 31.942 31.823 -0.120 0.000 1.209 196 V HN 0.988 nan 8.190 nan 0.000 0.525 197 M N -0.162 119.421 119.600 -0.028 0.000 2.880 197 M HA 0.514 4.994 4.480 0.000 0.000 0.269 197 M C -1.865 174.457 176.300 0.037 0.000 1.248 197 M CA -0.854 54.478 55.300 0.052 0.000 0.821 197 M CB 1.779 34.468 32.600 0.149 0.000 1.650 197 M HN 0.246 nan 8.290 nan 0.000 0.479 198 D N 1.160 121.601 120.400 0.069 0.000 2.378 198 D HA 0.025 4.665 4.640 0.000 0.000 0.238 198 D C 0.669 177.035 176.300 0.110 0.000 1.180 198 D CA -0.387 53.652 54.000 0.065 0.000 0.895 198 D CB 1.522 42.363 40.800 0.069 0.000 1.192 198 D HN 0.730 nan 8.370 nan 0.000 0.438 199 L N 2.022 123.298 121.223 0.088 0.000 2.131 199 L HA -0.208 4.132 4.340 0.000 0.000 0.210 199 L C 2.502 179.464 176.870 0.153 0.000 1.092 199 L CA 2.215 57.128 54.840 0.122 0.000 0.759 199 L CB -0.844 41.260 42.059 0.075 0.000 0.903 199 L HN 0.641 nan 8.230 nan 0.000 0.435 200 S N -0.820 114.959 115.700 0.132 0.000 2.371 200 S HA -0.070 4.400 4.470 0.000 0.000 0.224 200 S C 2.131 176.812 174.600 0.135 0.000 1.029 200 S CA 0.712 58.994 58.200 0.137 0.000 0.978 200 S CB -0.992 62.312 63.200 0.174 0.000 0.833 200 S HN 0.474 nan 8.310 nan 0.000 0.466 201 A N 1.481 124.394 122.820 0.154 0.000 1.858 201 A HA 0.072 4.392 4.320 0.000 0.000 0.216 201 A C 1.991 179.668 177.584 0.154 0.000 1.190 201 A CA 1.457 53.576 52.037 0.137 0.000 0.617 201 A CB -1.253 17.836 19.000 0.149 0.000 0.827 201 A HN 0.489 nan 8.150 nan 0.000 0.443 202 F N 1.377 121.358 119.950 0.052 0.000 2.126 202 F HA -0.160 4.367 4.527 0.000 0.000 0.299 202 F C 2.552 178.361 175.800 0.016 0.000 1.096 202 F CA 2.187 60.224 58.000 0.062 0.000 1.255 202 F CB -0.554 38.492 39.000 0.077 0.000 0.997 202 F HN 0.213 nan 8.300 nan 0.000 0.479 203 T N 0.613 115.231 114.554 0.107 0.000 2.867 203 T HA -0.168 4.182 4.350 0.000 0.000 0.268 203 T C 1.862 176.513 174.700 -0.081 0.000 1.057 203 T CA 1.281 63.376 62.100 -0.009 0.000 1.136 203 T CB -0.437 68.462 68.868 0.051 0.000 0.874 203 T HN 0.156 nan 8.240 nan 0.000 0.466 204 L N 1.374 122.578 121.223 -0.032 0.000 2.027 204 L HA 0.170 4.510 4.340 0.000 0.000 0.206 204 L C 2.638 179.480 176.870 -0.047 0.000 1.074 204 L CA 1.717 56.551 54.840 -0.009 0.000 0.745 204 L CB -1.075 40.966 42.059 -0.030 0.000 0.898 204 L HN 0.207 nan 8.230 nan 0.000 0.433 205 A N -0.455 122.282 122.820 -0.138 0.000 1.908 205 A HA -0.274 4.046 4.320 0.000 0.000 0.218 205 A C 2.542 179.874 177.584 -0.420 0.000 1.181 205 A CA 1.967 53.892 52.037 -0.188 0.000 0.627 205 A CB -0.682 18.227 19.000 -0.151 0.000 0.818 205 A HN 0.484 nan 8.150 nan 0.000 0.445 206 R N -0.418 119.633 120.500 -0.749 0.000 2.080 206 R HA -0.181 4.159 4.340 0.000 0.000 0.236 206 R C 1.286 177.231 176.300 -0.591 0.000 1.137 206 R CA 1.984 57.394 56.100 -1.149 0.000 0.943 206 R CB -0.399 29.363 30.300 -0.896 0.000 0.846 206 R HN 0.429 nan 8.270 nan 0.000 0.431 207 D N -0.919 119.283 120.400 -0.330 0.000 2.310 207 D HA -0.096 4.544 4.640 0.000 0.000 0.212 207 D C 0.992 177.076 176.300 -0.360 0.000 0.965 207 D CA 1.193 55.026 54.000 -0.278 0.000 0.879 207 D CB -0.009 40.658 40.800 -0.221 0.000 0.921 207 D HN 0.468 nan 8.370 nan 0.000 0.510 208 H N -1.535 117.418 119.070 -0.194 0.000 2.705 208 H HA 0.345 4.901 4.556 0.000 0.000 0.269 208 H C 1.304 176.569 175.328 -0.105 0.000 0.998 208 H CA 0.468 56.439 56.048 -0.128 0.000 1.193 208 H CB 0.852 30.548 29.762 -0.109 0.000 1.485 208 H HN 0.066 nan 8.280 nan 0.000 0.521 209 G N 1.351 110.106 108.800 -0.074 0.000 2.221 209 G HA2 -0.340 3.620 3.960 0.000 0.000 0.265 209 G HA3 -0.340 3.620 3.960 0.000 0.000 0.265 209 G C 0.189 175.140 174.900 0.085 0.000 1.041 209 G CA 0.351 45.451 45.100 0.000 0.000 0.807 209 G HN 0.271 nan 8.290 nan 0.000 0.502 210 M N 2.222 121.860 119.600 0.063 0.000 2.220 210 M HA 0.459 4.939 4.480 0.000 0.000 0.343 210 M C -1.598 174.791 176.300 0.149 0.000 1.470 210 M CA -2.766 52.581 55.300 0.078 0.000 1.161 210 M CB 0.486 33.102 32.600 0.026 0.000 1.737 210 M HN 0.093 nan 8.290 nan 0.000 0.464 211 P HA 0.247 nan 4.420 nan 0.000 0.272 211 P C -1.087 176.244 177.300 0.053 0.000 1.223 211 P CA 0.089 63.241 63.100 0.087 0.000 0.784 211 P CB 0.572 32.316 31.700 0.073 0.000 0.923 212 I N 1.986 122.585 120.570 0.047 0.000 2.498 212 I HA 0.384 4.554 4.170 0.000 0.000 0.290 212 I C 0.454 176.613 176.117 0.071 0.000 1.032 212 I CA -0.724 60.617 61.300 0.069 0.000 1.073 212 I CB 1.977 40.054 38.000 0.129 0.000 1.251 212 I HN 0.033 nan 8.210 nan 0.000 0.426 213 R N 5.038 125.588 120.500 0.083 0.000 2.387 213 R HA 0.610 4.950 4.340 0.000 0.000 0.314 213 R C -1.252 175.177 176.300 0.215 0.000 0.958 213 R CA -0.849 55.322 56.100 0.119 0.000 0.846 213 R CB 2.078 32.423 30.300 0.075 0.000 1.147 213 R HN 0.312 nan 8.270 nan 0.000 0.447 214 V N 5.878 125.918 119.914 0.210 0.000 2.347 214 V HA 0.497 4.617 4.120 0.000 0.000 0.280 214 V C -0.235 176.032 176.094 0.289 0.000 1.021 214 V CA -0.556 61.879 62.300 0.224 0.000 0.847 214 V CB 0.524 32.428 31.823 0.135 0.000 0.990 214 V HN 0.691 nan 8.190 nan 0.000 0.444 215 F N 2.449 122.433 119.950 0.055 0.000 2.706 215 F HA 0.680 5.207 4.527 0.000 0.000 0.328 215 F C -0.443 175.393 175.800 0.059 0.000 1.123 215 F CA -1.213 56.819 58.000 0.055 0.000 0.978 215 F CB 1.888 40.919 39.000 0.051 0.000 1.404 215 F HN 0.267 nan 8.300 nan 0.000 0.497 216 N N 2.079 120.765 118.700 -0.024 0.000 2.589 216 N HA 0.163 4.903 4.740 0.000 0.000 0.232 216 N C 0.091 175.506 175.510 -0.160 0.000 1.015 216 N CA -0.323 52.654 53.050 -0.121 0.000 0.931 216 N CB 1.283 39.792 38.487 0.037 0.000 1.150 216 N HN 0.949 nan 8.380 nan 0.000 0.512 217 M N 2.621 121.954 119.600 -0.444 0.000 2.476 217 M HA 0.165 4.645 4.480 0.000 0.000 0.262 217 M C 1.640 177.915 176.300 -0.042 0.000 1.079 217 M CA 1.009 56.192 55.300 -0.196 0.000 1.104 217 M CB -0.050 32.382 32.600 -0.280 0.000 1.409 217 M HN 0.542 nan 8.290 nan 0.000 0.467 218 G N 0.336 109.101 108.800 -0.058 0.000 2.442 218 G HA2 -0.184 3.776 3.960 0.000 0.000 0.219 218 G HA3 -0.184 3.776 3.960 0.000 0.000 0.219 218 G C 0.504 175.415 174.900 0.017 0.000 1.141 218 G CA 0.388 45.479 45.100 -0.015 0.000 0.763 218 G HN 0.410 nan 8.290 nan 0.000 0.554 219 K N 1.873 122.296 120.400 0.038 0.000 2.338 219 K HA 0.248 4.568 4.320 0.000 0.000 0.290 219 K C -2.521 174.122 176.600 0.072 0.000 1.069 219 K CA -1.499 54.822 56.287 0.057 0.000 0.941 219 K CB 1.054 33.599 32.500 0.075 0.000 1.023 219 K HN 0.056 nan 8.250 nan 0.000 0.477 220 P HA -0.062 nan 4.420 nan 0.000 0.263 220 P C 0.745 178.082 177.300 0.062 0.000 1.195 220 P CA 0.730 63.864 63.100 0.057 0.000 0.762 220 P CB 0.815 32.539 31.700 0.040 0.000 0.799 221 G N 2.861 111.703 108.800 0.070 0.000 2.254 221 G HA2 -0.307 3.653 3.960 0.000 0.000 0.225 221 G HA3 -0.307 3.653 3.960 0.000 0.000 0.225 221 G C 1.218 176.164 174.900 0.077 0.000 1.003 221 G CA 0.397 45.534 45.100 0.061 0.000 0.622 221 G HN 0.638 nan 8.290 nan 0.000 0.507 222 A N 0.157 123.052 122.820 0.124 0.000 1.933 222 A HA 0.290 4.610 4.320 0.000 0.000 0.218 222 A C 2.375 180.027 177.584 0.113 0.000 1.175 222 A CA 2.344 54.483 52.037 0.171 0.000 0.628 222 A CB -0.311 18.868 19.000 0.298 0.000 0.814 222 A HN 1.347 nan 8.150 nan 0.000 0.444 223 L N -0.085 121.230 121.223 0.153 0.000 2.012 223 L HA -0.144 4.196 4.340 0.000 0.000 0.210 223 L C 2.412 179.230 176.870 -0.086 0.000 1.073 223 L CA 2.452 57.281 54.840 -0.019 0.000 0.748 223 L CB -0.656 41.478 42.059 0.124 0.000 0.891 223 L HN 0.451 nan 8.230 nan 0.000 0.431 224 R N -1.040 119.454 120.500 -0.010 0.000 2.096 224 R HA -0.169 4.171 4.340 0.000 0.000 0.235 224 R C 2.321 178.606 176.300 -0.025 0.000 1.127 224 R CA 1.712 57.805 56.100 -0.012 0.000 0.968 224 R CB -0.189 30.115 30.300 0.007 0.000 0.861 224 R HN 0.569 nan 8.270 nan 0.000 0.440 225 Q N -0.434 119.355 119.800 -0.019 0.000 2.124 225 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 225 Q C 2.071 178.042 176.000 -0.047 0.000 0.977 225 Q CA 1.666 57.457 55.803 -0.020 0.000 0.850 225 Q CB 0.139 28.880 28.738 0.006 0.000 0.901 225 Q HN 0.211 nan 8.270 nan 0.000 0.429 226 V N -0.309 119.539 119.914 -0.110 0.000 2.453 226 V HA -0.167 3.953 4.120 0.000 0.000 0.247 226 V C 2.007 178.088 176.094 -0.022 0.000 1.048 226 V CA 1.195 63.409 62.300 -0.142 0.000 1.049 226 V CB -0.091 31.453 31.823 -0.465 0.000 0.672 226 V HN 0.170 nan 8.190 nan 0.000 0.457 227 V N 0.693 120.595 119.914 -0.020 0.000 3.041 227 V HA -0.088 4.032 4.120 0.000 0.000 0.260 227 V C 2.080 178.176 176.094 0.004 0.000 1.105 227 V CA 1.986 64.345 62.300 0.099 0.000 1.125 227 V CB -0.426 31.436 31.823 0.065 0.000 0.730 227 V HN 0.798 nan 8.190 nan 0.000 0.479 228 T N -3.006 111.525 114.554 -0.039 0.000 3.132 228 T HA 0.560 4.910 4.350 0.000 0.000 0.274 228 T C 0.425 175.079 174.700 -0.077 0.000 1.011 228 T CA 0.346 62.409 62.100 -0.062 0.000 0.899 228 T CB 0.656 69.502 68.868 -0.035 0.000 1.089 228 T HN 0.475 nan 8.240 nan 0.000 0.543 229 G N -0.720 108.030 108.800 -0.084 0.000 2.646 229 G HA2 0.456 4.416 3.960 0.000 0.000 0.291 229 G HA3 0.456 4.416 3.960 0.000 0.000 0.291 229 G C -0.206 174.653 174.900 -0.069 0.000 1.445 229 G CA -0.174 44.883 45.100 -0.072 0.000 0.814 229 G HN -0.101 nan 8.290 nan 0.000 0.495 230 T N -0.645 113.876 114.554 -0.056 0.000 3.040 230 T HA 0.164 4.514 4.350 0.000 0.000 0.250 230 T C 1.391 176.086 174.700 -0.009 0.000 1.058 230 T CA 0.877 62.954 62.100 -0.038 0.000 0.988 230 T CB -0.002 68.838 68.868 -0.046 0.000 0.993 230 T HN 0.361 nan 8.240 nan 0.000 0.519 231 E N 0.797 120.993 120.200 -0.007 0.000 2.251 231 E HA 0.161 4.512 4.350 0.000 0.000 0.194 231 E C 0.670 177.280 176.600 0.017 0.000 0.964 231 E CA 0.222 56.624 56.400 0.004 0.000 0.868 231 E CB 0.023 29.723 29.700 -0.000 0.000 0.828 231 E HN 0.381 nan 8.360 nan 0.000 0.481 232 E N 1.229 121.441 120.200 0.020 0.000 2.415 232 E HA 0.231 4.581 4.350 0.000 0.000 0.263 232 E C 0.771 177.412 176.600 0.068 0.000 0.995 232 E CA 0.792 57.218 56.400 0.044 0.000 0.915 232 E CB 0.495 30.221 29.700 0.043 0.000 0.951 232 E HN 0.267 nan 8.360 nan 0.000 0.449 233 G N 3.496 112.348 108.800 0.088 0.000 2.593 233 G HA2 -0.233 3.727 3.960 0.000 0.000 0.237 233 G HA3 -0.233 3.727 3.960 0.000 0.000 0.237 233 G C -0.412 174.528 174.900 0.067 0.000 1.312 233 G CA -0.105 45.062 45.100 0.111 0.000 0.896 233 G HN 0.550 nan 8.290 nan 0.000 0.574 234 T N 0.908 115.511 114.554 0.081 0.000 2.823 234 T HA 0.670 5.020 4.350 0.000 0.000 0.279 234 T C -0.041 174.700 174.700 0.068 0.000 0.998 234 T CA 0.219 62.355 62.100 0.060 0.000 0.994 234 T CB 1.664 70.565 68.868 0.055 0.000 0.960 234 T HN 0.758 nan 8.240 nan 0.000 0.448 235 T N 3.556 118.137 114.554 0.044 0.000 2.779 235 T HA 0.575 4.925 4.350 0.000 0.000 0.280 235 T C -0.124 174.570 174.700 -0.010 0.000 0.987 235 T CA -0.458 61.662 62.100 0.033 0.000 0.966 235 T CB 0.340 69.227 68.868 0.033 0.000 0.933 235 T HN 0.402 nan 8.240 nan 0.000 0.442 236 I N 4.013 124.563 120.570 -0.033 0.000 2.362 236 I HA 0.585 4.755 4.170 0.000 0.000 0.289 236 I C 0.353 176.286 176.117 -0.307 0.000 0.994 236 I CA -0.653 60.559 61.300 -0.148 0.000 1.158 236 I CB 0.966 38.928 38.000 -0.063 0.000 1.315 236 I HN 0.789 nan 8.210 nan 0.000 0.451 237 C N 1.705 120.749 119.300 -0.427 0.000 3.323 237 C HA 0.596 5.056 4.460 0.000 0.000 0.324 237 C C -0.255 174.491 174.990 -0.406 0.000 1.428 237 C CA -1.036 57.746 59.018 -0.393 0.000 1.368 237 C CB 1.287 28.965 27.740 -0.105 0.000 1.731 237 C HN 0.781 nan 8.230 nan 0.000 0.455 238 E N 0.617 120.817 120.200 -0.000 0.000 2.344 238 E HA 0.463 4.813 4.350 0.000 0.000 0.270 238 E C 0.886 177.520 176.600 0.057 0.000 1.021 238 E CA 0.782 57.290 56.400 0.180 0.000 0.887 238 E CB 0.851 30.699 29.700 0.246 0.000 0.997 238 E HN 0.934 nan 8.360 nan 0.000 0.429 239 G N 0.000 108.836 108.800 0.060 0.000 5.446 239 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 239 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 239 G CA 0.000 45.120 45.100 0.033 0.000 0.502 239 G HN 0.000 nan 8.290 nan 0.000 0.925