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 2x5z_1_B DATA FIRST_RESID 1 DATA SEQUENCE VMKALILAGG SGERFWPLST PETPKQFLKL FGNKSLMRWT FERVLEEMDP DATA SEQUENCE KDVIVVTHKD YVERTKKELP ELPDENIIAE PMKKNTAPAC FIGTKLADDD DATA SEQUENCE EPVLVLPADH RIPDTKKFWK TVKKALDALE KYDGLFTFGI VPTRPETGYG DATA SEQUENCE YIEIGEELEE GVHKVAQFRE KPDLETAKKF VESGRFLWNS GMFLWKAREF DATA SEQUENCE IEEVKVCEPS IYENLKDVDP RNFEELKKAY EKVPSISVDY AVMEKSKKVR DATA SEQUENCE VVKADFEWSD LGNWSSVREI EGYTEESDEV ILVDSDRVFV KTHNKPIAVV DATA SEQUENCE GLSDVIVIDT PNGILICKEE YAQKVREVVK KLF 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.110 176.094 0.027 0.000 1.182 1 V CA 0.000 62.308 62.300 0.014 0.000 1.235 1 V CB 0.000 31.833 31.823 0.016 0.000 1.184 2 M N 1.918 121.539 119.600 0.034 0.000 2.593 2 M HA 0.870 5.348 4.480 -0.002 0.000 0.290 2 M C -1.405 174.929 176.300 0.056 0.000 1.244 2 M CA -0.846 54.483 55.300 0.049 0.000 0.857 2 M CB 2.775 35.410 32.600 0.059 0.000 1.738 2 M HN 0.334 nan 8.290 nan 0.000 0.461 3 K N 1.259 121.693 120.400 0.057 0.000 2.156 3 K HA 0.863 5.181 4.320 -0.002 0.000 0.250 3 K C -1.149 175.486 176.600 0.059 0.000 0.955 3 K CA -0.572 55.752 56.287 0.062 0.000 0.855 3 K CB 2.185 34.721 32.500 0.060 0.000 1.101 3 K HN 0.920 nan 8.250 nan 0.000 0.434 4 A N 2.490 125.357 122.820 0.077 0.000 2.330 4 A HA 0.610 4.928 4.320 -0.002 0.000 0.327 4 A C -0.980 176.641 177.584 0.063 0.000 1.155 4 A CA -0.755 51.322 52.037 0.067 0.000 0.803 4 A CB 0.680 19.746 19.000 0.111 0.000 1.208 4 A HN 0.674 nan 8.150 nan 0.000 0.477 5 L N 3.968 125.211 121.223 0.034 0.000 2.294 5 L HA 0.557 4.896 4.340 -0.002 0.000 0.283 5 L C -1.205 175.692 176.870 0.043 0.000 1.015 5 L CA -0.619 54.250 54.840 0.049 0.000 0.831 5 L CB 0.729 42.816 42.059 0.046 0.000 1.217 5 L HN 0.658 nan 8.230 nan 0.000 0.420 6 I N 6.208 126.810 120.570 0.053 0.000 2.297 6 I HA 0.218 4.387 4.170 -0.002 0.000 0.291 6 I C -0.256 175.882 176.117 0.035 0.000 1.033 6 I CA -0.481 60.837 61.300 0.030 0.000 1.253 6 I CB 1.201 39.218 38.000 0.028 0.000 1.396 6 I HN 0.455 nan 8.210 nan 0.000 0.476 7 L N 6.833 128.076 121.223 0.033 0.000 2.325 7 L HA 0.408 4.747 4.340 -0.002 0.000 0.284 7 L C 0.560 177.440 176.870 0.016 0.000 1.089 7 L CA -0.206 54.670 54.840 0.061 0.000 0.836 7 L CB 0.539 42.654 42.059 0.094 0.000 1.184 7 L HN 0.672 nan 8.230 nan 0.000 0.444 8 A N 2.744 125.584 122.820 0.034 0.000 2.654 8 A HA 0.605 4.924 4.320 -0.002 0.000 0.345 8 A C 0.803 178.438 177.584 0.084 0.000 1.368 8 A CA -0.274 51.751 52.037 -0.021 0.000 0.895 8 A CB 0.396 19.341 19.000 -0.092 0.000 1.143 8 A HN 0.834 nan 8.150 nan 0.000 0.490 9 G N 1.379 110.229 108.800 0.083 0.000 3.735 9 G HA2 0.429 4.387 3.960 -0.002 0.000 0.283 9 G HA3 0.429 4.387 3.960 -0.002 0.000 0.283 9 G C 0.663 175.632 174.900 0.115 0.000 1.007 9 G CA 0.418 45.629 45.100 0.185 0.000 0.821 9 G HN 1.000 nan 8.290 nan 0.000 0.505 10 G N 0.224 109.011 108.800 -0.022 0.000 2.647 10 G HA2 0.348 4.307 3.960 -0.002 0.000 0.234 10 G HA3 0.348 4.307 3.960 -0.002 0.000 0.234 10 G C -0.056 174.854 174.900 0.017 0.000 1.252 10 G CA 0.117 45.197 45.100 -0.033 0.000 0.846 10 G HN 0.165 nan 8.290 nan 0.000 0.589 11 S N 0.231 115.959 115.700 0.047 0.000 2.269 11 S HA 0.374 4.842 4.470 -0.002 0.000 0.194 11 S C 1.201 175.859 174.600 0.098 0.000 1.547 11 S CA -0.012 58.232 58.200 0.074 0.000 1.186 11 S CB 1.120 64.371 63.200 0.085 0.000 1.069 11 S HN 0.955 nan 8.310 nan 0.000 0.473 12 G N 1.431 110.285 108.800 0.091 0.000 2.882 12 G HA2 -0.058 3.901 3.960 -0.002 0.000 0.206 12 G HA3 -0.058 3.901 3.960 -0.002 0.000 0.206 12 G C 0.972 176.000 174.900 0.212 0.000 1.155 12 G CA 0.202 45.401 45.100 0.164 0.000 0.800 12 G HN 0.520 nan 8.290 nan 0.000 0.524 13 E N 0.834 121.123 120.200 0.148 0.000 2.070 13 E HA -0.166 4.183 4.350 -0.002 0.000 0.197 13 E C 2.489 179.190 176.600 0.167 0.000 1.004 13 E CA 0.959 57.450 56.400 0.152 0.000 0.805 13 E CB -0.219 29.540 29.700 0.098 0.000 0.744 13 E HN 0.360 nan 8.360 nan 0.000 0.451 14 R N -0.537 119.991 120.500 0.046 0.000 2.249 14 R HA -0.099 4.239 4.340 -0.002 0.000 0.230 14 R C 0.863 176.990 176.300 -0.288 0.000 1.121 14 R CA 0.800 56.819 56.100 -0.135 0.000 0.997 14 R CB -0.252 29.849 30.300 -0.331 0.000 0.867 14 R HN 0.194 nan 8.270 nan 0.000 0.465 15 F N -1.400 118.515 119.950 -0.059 0.000 2.663 15 F HA 0.096 4.621 4.527 -0.003 0.000 0.299 15 F C 0.505 176.515 175.800 0.349 0.000 1.143 15 F CA -0.794 57.059 58.000 -0.245 0.000 1.387 15 F CB -0.134 38.565 39.000 -0.502 0.000 1.019 15 F HN 0.056 nan 8.300 nan 0.000 0.523 16 W N 4.887 126.426 121.300 0.397 0.000 2.238 16 W HA 0.255 4.914 4.660 -0.001 0.000 0.321 16 W C -1.924 174.854 176.519 0.432 0.000 1.293 16 W CA -1.845 55.728 57.345 0.379 0.000 1.204 16 W CB 0.962 30.593 29.460 0.285 0.000 1.167 16 W HN -0.176 nan 8.180 nan 0.000 0.553 17 P HA -0.040 nan 4.420 nan 0.000 0.263 17 P C 0.862 177.955 177.300 -0.344 0.000 1.448 17 P CA 0.143 62.502 63.100 -1.236 0.000 0.983 17 P CB 0.447 31.245 31.700 -1.503 0.000 1.481 18 L N 0.983 122.251 121.223 0.074 0.000 2.007 18 L HA 0.045 4.383 4.340 -0.002 0.000 0.205 18 L C 1.021 177.940 176.870 0.083 0.000 1.073 18 L CA 1.635 56.547 54.840 0.119 0.000 0.744 18 L CB -1.090 41.127 42.059 0.263 0.000 0.898 18 L HN -0.028 nan 8.230 nan 0.000 0.435 19 S N -0.518 115.278 115.700 0.159 0.000 2.528 19 S HA 0.378 4.847 4.470 -0.002 0.000 0.277 19 S C 0.248 174.982 174.600 0.223 0.000 1.297 19 S CA -0.182 58.112 58.200 0.157 0.000 1.052 19 S CB 0.219 63.526 63.200 0.177 0.000 0.917 19 S HN 0.519 nan 8.310 nan 0.000 0.492 20 T N 0.539 115.187 114.554 0.156 0.000 2.912 20 T HA 0.498 4.846 4.350 -0.002 0.000 0.280 20 T C -2.117 172.602 174.700 0.032 0.000 0.989 20 T CA -1.999 60.190 62.100 0.148 0.000 0.995 20 T CB 0.558 69.493 68.868 0.111 0.000 1.077 20 T HN 0.349 nan 8.240 nan 0.000 0.531 21 P HA -0.072 nan 4.420 nan 0.000 0.223 21 P C 1.262 178.527 177.300 -0.058 0.000 1.144 21 P CA 0.872 63.873 63.100 -0.165 0.000 0.783 21 P CB 0.074 31.533 31.700 -0.402 0.000 0.771 22 E N -0.238 119.941 120.200 -0.035 0.000 2.072 22 E HA -0.071 4.278 4.350 -0.002 0.000 0.190 22 E C -0.009 176.595 176.600 0.007 0.000 0.982 22 E CA 0.902 57.299 56.400 -0.006 0.000 0.803 22 E CB -0.395 29.300 29.700 -0.009 0.000 0.755 22 E HN 0.044 nan 8.360 nan 0.000 0.453 23 T N 4.526 119.091 114.554 0.019 0.000 2.863 23 T HA 0.266 4.615 4.350 -0.002 0.000 0.299 23 T C -2.449 172.301 174.700 0.083 0.000 0.973 23 T CA -1.396 60.730 62.100 0.043 0.000 0.994 23 T CB 1.136 70.031 68.868 0.046 0.000 0.961 23 T HN 0.144 nan 8.240 nan 0.000 0.552 24 P HA 0.105 nan 4.420 nan 0.000 0.269 24 P C 1.068 178.356 177.300 -0.019 0.000 1.217 24 P CA -0.464 62.642 63.100 0.010 0.000 0.783 24 P CB 0.798 32.360 31.700 -0.230 0.000 0.898 25 K N 1.710 122.057 120.400 -0.087 0.000 2.107 25 K HA -0.307 4.012 4.320 -0.002 0.000 0.211 25 K C 1.672 178.120 176.600 -0.253 0.000 1.049 25 K CA 2.046 58.249 56.287 -0.140 0.000 0.927 25 K CB -0.295 32.145 32.500 -0.100 0.000 0.714 25 K HN 0.358 nan 8.250 nan 0.000 0.452 26 Q N -0.782 118.771 119.800 -0.412 0.000 2.234 26 Q HA -0.130 4.209 4.340 -0.002 0.000 0.206 26 Q C 1.223 176.824 176.000 -0.665 0.000 0.980 26 Q CA 1.658 57.079 55.803 -0.636 0.000 0.869 26 Q CB -0.053 28.074 28.738 -1.018 0.000 0.912 26 Q HN 0.369 nan 8.270 nan 0.000 0.436 27 F N -0.146 119.706 119.950 -0.164 0.000 2.693 27 F HA 0.222 4.748 4.527 -0.002 0.000 0.303 27 F C 0.184 175.909 175.800 -0.126 0.000 1.097 27 F CA -0.338 57.581 58.000 -0.135 0.000 1.330 27 F CB 0.094 39.015 39.000 -0.130 0.000 1.067 27 F HN -0.089 nan 8.300 nan 0.000 0.565 28 L N 1.897 123.086 121.223 -0.056 0.000 2.360 28 L HA 0.157 4.496 4.340 -0.002 0.000 0.276 28 L C 0.451 177.259 176.870 -0.104 0.000 1.121 28 L CA -0.105 54.669 54.840 -0.109 0.000 0.845 28 L CB 0.537 42.441 42.059 -0.258 0.000 1.143 28 L HN 0.058 nan 8.230 nan 0.000 0.452 29 K N 5.514 125.871 120.400 -0.072 0.000 2.222 29 K HA 0.202 4.521 4.320 -0.002 0.000 0.243 29 K C 0.779 177.320 176.600 -0.098 0.000 1.160 29 K CA -0.163 56.102 56.287 -0.037 0.000 1.090 29 K CB 0.439 32.929 32.500 -0.016 0.000 1.694 29 K HN 0.623 nan 8.250 nan 0.000 0.361 30 L N 0.833 121.927 121.223 -0.214 0.000 2.291 30 L HA 0.036 4.374 4.340 -0.002 0.000 0.214 30 L C -0.050 176.389 176.870 -0.718 0.000 1.120 30 L CA 0.979 55.495 54.840 -0.541 0.000 0.799 30 L CB -0.049 41.498 42.059 -0.853 0.000 0.925 30 L HN 0.351 nan 8.230 nan 0.000 0.446 31 F N -1.276 118.741 119.950 0.112 0.000 2.588 31 F HA 0.506 5.031 4.527 -0.002 0.000 0.314 31 F C 0.863 176.863 175.800 0.334 0.000 1.134 31 F CA -0.837 57.250 58.000 0.146 0.000 0.961 31 F CB 1.513 40.523 39.000 0.017 0.000 1.239 31 F HN -0.089 nan 8.300 nan 0.000 0.448 32 G N 2.541 111.598 108.800 0.429 0.000 2.221 32 G HA2 -0.391 3.568 3.960 -0.002 0.000 0.265 32 G HA3 -0.391 3.568 3.960 -0.002 0.000 0.265 32 G C 0.381 175.435 174.900 0.258 0.000 1.041 32 G CA 0.383 45.736 45.100 0.422 0.000 0.807 32 G HN 1.061 nan 8.290 nan 0.000 0.502 33 N N -1.334 117.455 118.700 0.148 0.000 2.714 33 N HA -0.180 4.558 4.740 -0.002 0.000 0.252 33 N C -0.080 175.397 175.510 -0.055 0.000 1.014 33 N CA 2.108 55.179 53.050 0.036 0.000 0.735 33 N CB -0.583 37.913 38.487 0.014 0.000 0.924 33 N HN 0.954 nan 8.380 nan 0.000 0.540 34 K N -0.415 119.953 120.400 -0.053 0.000 2.543 34 K HA 0.335 4.654 4.320 -0.002 0.000 0.255 34 K C -0.426 176.089 176.600 -0.143 0.000 0.934 34 K CA -0.615 55.479 56.287 -0.321 0.000 0.810 34 K CB 1.269 33.102 32.500 -1.112 0.000 1.315 34 K HN 0.228 nan 8.250 nan 0.000 0.433 35 S N 2.317 117.932 115.700 -0.142 0.000 2.584 35 S HA 0.094 4.563 4.470 -0.002 0.000 0.270 35 S C 1.393 176.004 174.600 0.018 0.000 1.346 35 S CA -0.716 57.455 58.200 -0.049 0.000 1.018 35 S CB 0.489 63.663 63.200 -0.045 0.000 0.899 35 S HN 0.418 nan 8.310 nan 0.000 0.542 36 L N 0.885 122.109 121.223 0.001 0.000 1.990 36 L HA -0.114 4.224 4.340 -0.002 0.000 0.213 36 L C 2.590 179.460 176.870 -0.001 0.000 1.072 36 L CA 1.921 56.782 54.840 0.034 0.000 0.755 36 L CB -1.634 40.364 42.059 -0.102 0.000 0.889 36 L HN 0.888 nan 8.230 nan 0.000 0.432 37 M N -1.118 118.406 119.600 -0.126 0.000 2.108 37 M HA -0.278 4.201 4.480 -0.002 0.000 0.261 37 M C 2.403 178.695 176.300 -0.014 0.000 1.066 37 M CA 1.627 56.853 55.300 -0.122 0.000 1.107 37 M CB -0.093 32.353 32.600 -0.257 0.000 1.356 37 M HN 0.087 nan 8.290 nan 0.000 0.406 38 R N -0.287 120.187 120.500 -0.044 0.000 2.073 38 R HA -0.175 4.164 4.340 -0.002 0.000 0.234 38 R C 1.598 177.903 176.300 0.008 0.000 1.134 38 R CA 2.217 58.295 56.100 -0.037 0.000 0.952 38 R CB -1.110 29.085 30.300 -0.174 0.000 0.850 38 R HN 0.571 nan 8.270 nan 0.000 0.433 39 W N -0.023 121.276 121.300 -0.002 0.000 2.338 39 W HA -0.177 4.481 4.660 -0.003 0.000 0.304 39 W C 2.227 178.702 176.519 -0.073 0.000 1.212 39 W CA 1.620 58.942 57.345 -0.039 0.000 1.264 39 W CB -0.460 28.960 29.460 -0.066 0.000 1.142 39 W HN 0.118 nan 8.180 nan 0.000 0.512 40 T N 0.182 114.836 114.554 0.166 0.000 2.708 40 T HA -0.259 4.090 4.350 -0.002 0.000 0.266 40 T C 1.404 176.149 174.700 0.075 0.000 1.037 40 T CA 1.437 63.551 62.100 0.024 0.000 1.146 40 T CB -0.730 68.122 68.868 -0.027 0.000 0.865 40 T HN 0.044 nan 8.240 nan 0.000 0.435 41 F N 2.064 122.000 119.950 -0.023 0.000 2.134 41 F HA -0.041 4.484 4.527 -0.002 0.000 0.299 41 F C 2.271 178.085 175.800 0.024 0.000 1.097 41 F CA 1.178 59.176 58.000 -0.004 0.000 1.264 41 F CB -0.353 38.636 39.000 -0.018 0.000 1.001 41 F HN 0.188 nan 8.300 nan 0.000 0.479 42 E N -0.213 119.981 120.200 -0.011 0.000 2.153 42 E HA -0.260 4.089 4.350 -0.002 0.000 0.194 42 E C 2.284 178.864 176.600 -0.034 0.000 0.988 42 E CA 1.105 57.461 56.400 -0.074 0.000 0.811 42 E CB -0.256 29.463 29.700 0.032 0.000 0.746 42 E HN 0.432 nan 8.360 nan 0.000 0.466 43 R N 0.945 121.451 120.500 0.010 0.000 2.075 43 R HA -0.107 4.232 4.340 -0.002 0.000 0.232 43 R C 2.139 178.542 176.300 0.171 0.000 1.126 43 R CA 1.128 57.241 56.100 0.021 0.000 0.963 43 R CB -0.195 29.992 30.300 -0.189 0.000 0.858 43 R HN -0.028 nan 8.270 nan 0.000 0.435 44 V N 1.588 121.552 119.914 0.083 0.000 2.358 44 V HA -0.198 3.921 4.120 -0.002 0.000 0.246 44 V C 2.315 178.468 176.094 0.098 0.000 1.047 44 V CA 1.550 63.989 62.300 0.232 0.000 1.035 44 V CB -0.376 31.510 31.823 0.104 0.000 0.658 44 V HN 0.361 nan 8.190 nan 0.000 0.452 45 L N 0.184 121.298 121.223 -0.182 0.000 2.549 45 L HA -0.138 4.201 4.340 -0.002 0.000 0.229 45 L C 2.450 179.229 176.870 -0.152 0.000 1.158 45 L CA 1.069 55.759 54.840 -0.251 0.000 0.842 45 L CB -0.502 41.299 42.059 -0.430 0.000 0.952 45 L HN 0.432 nan 8.230 nan 0.000 0.452 46 E N 0.793 120.951 120.200 -0.071 0.000 2.153 46 E HA -0.198 4.151 4.350 -0.002 0.000 0.194 46 E C 1.548 177.966 176.600 -0.303 0.000 0.988 46 E CA 1.205 57.540 56.400 -0.108 0.000 0.811 46 E CB 0.286 30.004 29.700 0.031 0.000 0.746 46 E HN 0.341 nan 8.360 nan 0.000 0.466 47 E N -0.997 118.912 120.200 -0.484 0.000 2.641 47 E HA 0.223 4.572 4.350 -0.002 0.000 0.224 47 E C -0.170 176.160 176.600 -0.450 0.000 0.951 47 E CA 0.001 55.969 56.400 -0.720 0.000 1.102 47 E CB 0.873 29.552 29.700 -1.701 0.000 1.091 47 E HN 0.276 nan 8.360 nan 0.000 0.507 48 M N 0.557 120.011 119.600 -0.244 0.000 2.550 48 M HA 0.279 4.757 4.480 -0.002 0.000 0.292 48 M C -0.774 175.472 176.300 -0.090 0.000 1.221 48 M CA -0.764 54.463 55.300 -0.122 0.000 0.873 48 M CB 2.768 35.366 32.600 -0.004 0.000 1.727 48 M HN -0.221 nan 8.290 nan 0.000 0.459 49 D N 2.179 122.549 120.400 -0.051 0.000 2.302 49 D HA 0.233 4.872 4.640 -0.002 0.000 0.248 49 D C -1.872 174.436 176.300 0.013 0.000 1.094 49 D CA -1.471 52.513 54.000 -0.026 0.000 0.897 49 D CB 1.959 42.751 40.800 -0.013 0.000 1.200 49 D HN 0.213 nan 8.370 nan 0.000 0.429 50 P HA -0.132 nan 4.420 nan 0.000 0.218 50 P C 1.105 178.477 177.300 0.120 0.000 1.148 50 P CA 1.219 64.399 63.100 0.133 0.000 0.822 50 P CB 0.288 32.096 31.700 0.179 0.000 0.784 51 K N -0.305 120.139 120.400 0.074 0.000 2.107 51 K HA -0.182 4.136 4.320 -0.002 0.000 0.211 51 K C 0.956 177.595 176.600 0.066 0.000 1.049 51 K CA 1.611 57.935 56.287 0.061 0.000 0.927 51 K CB -0.565 31.958 32.500 0.039 0.000 0.714 51 K HN 0.267 nan 8.250 nan 0.000 0.452 52 D N 0.328 120.768 120.400 0.066 0.000 2.328 52 D HA 0.029 4.668 4.640 -0.002 0.000 0.221 52 D C -0.218 176.136 176.300 0.091 0.000 1.072 52 D CA 0.254 54.294 54.000 0.067 0.000 0.850 52 D CB 0.404 41.236 40.800 0.053 0.000 0.922 52 D HN -0.096 nan 8.370 nan 0.000 0.516 53 V N 1.761 121.747 119.914 0.120 0.000 2.435 53 V HA 0.386 4.505 4.120 -0.002 0.000 0.290 53 V C 0.322 176.492 176.094 0.127 0.000 1.030 53 V CA -0.676 61.716 62.300 0.154 0.000 0.881 53 V CB 2.347 34.330 31.823 0.267 0.000 0.983 53 V HN -0.080 nan 8.190 nan 0.000 0.445 54 I N 4.199 124.831 120.570 0.104 0.000 2.569 54 I HA 0.571 4.739 4.170 -0.002 0.000 0.296 54 I C -0.870 175.291 176.117 0.072 0.000 1.028 54 I CA -0.908 60.440 61.300 0.080 0.000 1.082 54 I CB 2.404 40.449 38.000 0.075 0.000 1.264 54 I HN 0.286 nan 8.210 nan 0.000 0.429 55 V N 6.206 126.153 119.914 0.054 0.000 2.495 55 V HA 0.400 4.519 4.120 -0.002 0.000 0.298 55 V C -0.246 175.891 176.094 0.072 0.000 1.031 55 V CA -0.723 61.607 62.300 0.050 0.000 0.871 55 V CB 2.004 33.835 31.823 0.014 0.000 0.988 55 V HN 0.377 nan 8.190 nan 0.000 0.432 56 V N 3.722 123.691 119.914 0.091 0.000 2.370 56 V HA 0.744 4.862 4.120 -0.002 0.000 0.283 56 V C 0.067 176.247 176.094 0.143 0.000 1.023 56 V CA -0.057 62.312 62.300 0.115 0.000 0.857 56 V CB 1.458 33.362 31.823 0.135 0.000 0.985 56 V HN 0.987 nan 8.190 nan 0.000 0.443 57 T N 2.566 117.219 114.554 0.165 0.000 2.942 57 T HA 0.282 4.631 4.350 -0.002 0.000 0.327 57 T C -0.818 174.032 174.700 0.249 0.000 1.360 57 T CA -0.502 61.752 62.100 0.257 0.000 1.055 57 T CB 1.055 70.093 68.868 0.283 0.000 1.261 57 T HN 0.828 nan 8.240 nan 0.000 0.485 58 H N 2.897 122.075 119.070 0.179 0.000 3.016 58 H HA 0.077 4.632 4.556 -0.002 0.000 0.345 58 H C 1.319 176.594 175.328 -0.088 0.000 1.066 58 H CA 1.137 57.173 56.048 -0.020 0.000 1.390 58 H CB 1.096 30.699 29.762 -0.265 0.000 1.344 58 H HN 0.741 nan 8.280 nan 0.000 0.605 59 K N 2.916 123.352 120.400 0.061 0.000 2.097 59 K HA -0.172 4.147 4.320 -0.002 0.000 0.206 59 K C 0.885 177.487 176.600 0.005 0.000 1.049 59 K CA 1.830 58.123 56.287 0.011 0.000 0.933 59 K CB 0.086 32.501 32.500 -0.141 0.000 0.717 59 K HN 0.537 nan 8.250 nan 0.000 0.442 60 D N 0.112 120.510 120.400 -0.004 0.000 2.158 60 D HA -0.181 4.457 4.640 -0.002 0.000 0.197 60 D C 1.291 177.590 176.300 -0.001 0.000 0.995 60 D CA 1.251 55.191 54.000 -0.100 0.000 0.846 60 D CB -0.234 40.421 40.800 -0.241 0.000 0.941 60 D HN 0.379 nan 8.370 nan 0.000 0.456 61 Y N -0.137 120.229 120.300 0.110 0.000 2.529 61 Y HA 0.103 4.652 4.550 -0.002 0.000 0.290 61 Y C 2.156 178.115 175.900 0.098 0.000 1.177 61 Y CA -0.487 57.685 58.100 0.120 0.000 1.305 61 Y CB -0.773 37.855 38.460 0.279 0.000 1.047 61 Y HN -0.141 nan 8.280 nan 0.000 0.522 62 V N 0.158 120.176 119.914 0.173 0.000 2.261 62 V HA -0.245 3.874 4.120 -0.002 0.000 0.246 62 V C 2.244 178.372 176.094 0.057 0.000 1.047 62 V CA 2.008 64.369 62.300 0.103 0.000 1.015 62 V CB -0.246 31.599 31.823 0.036 0.000 0.642 62 V HN 0.282 nan 8.190 nan 0.000 0.446 63 E N -0.237 119.973 120.200 0.017 0.000 2.153 63 E HA -0.220 4.129 4.350 -0.002 0.000 0.194 63 E C 2.280 178.859 176.600 -0.036 0.000 0.988 63 E CA 1.068 57.458 56.400 -0.018 0.000 0.811 63 E CB -0.306 29.373 29.700 -0.035 0.000 0.746 63 E HN 0.490 nan 8.360 nan 0.000 0.466 64 R N 0.324 120.788 120.500 -0.060 0.000 2.075 64 R HA -0.041 4.298 4.340 -0.002 0.000 0.226 64 R C 2.150 178.437 176.300 -0.022 0.000 1.114 64 R CA 1.378 57.387 56.100 -0.151 0.000 0.972 64 R CB -0.067 29.961 30.300 -0.454 0.000 0.869 64 R HN 0.058 nan 8.270 nan 0.000 0.437 65 T N 1.233 115.860 114.554 0.122 0.000 2.759 65 T HA -0.195 4.153 4.350 -0.002 0.000 0.269 65 T C 1.637 176.353 174.700 0.026 0.000 1.042 65 T CA 1.706 63.916 62.100 0.184 0.000 1.140 65 T CB -0.106 68.872 68.868 0.183 0.000 0.864 65 T HN 0.319 nan 8.240 nan 0.000 0.455 66 K N 1.084 121.485 120.400 0.001 0.000 2.025 66 K HA -0.097 4.222 4.320 -0.002 0.000 0.207 66 K C 2.233 178.808 176.600 -0.042 0.000 1.049 66 K CA 1.242 57.509 56.287 -0.033 0.000 0.933 66 K CB -0.024 32.462 32.500 -0.023 0.000 0.714 66 K HN 0.219 nan 8.250 nan 0.000 0.438 67 K N 0.432 120.811 120.400 -0.036 0.000 2.026 67 K HA -0.129 4.189 4.320 -0.002 0.000 0.208 67 K C 2.078 178.657 176.600 -0.036 0.000 1.048 67 K CA 1.464 57.727 56.287 -0.040 0.000 0.929 67 K CB -0.034 32.434 32.500 -0.053 0.000 0.713 67 K HN 0.187 nan 8.250 nan 0.000 0.439 68 E N 0.579 120.766 120.200 -0.021 0.000 2.118 68 E HA -0.131 4.218 4.350 -0.002 0.000 0.195 68 E C 0.708 177.265 176.600 -0.071 0.000 0.992 68 E CA 1.014 57.405 56.400 -0.015 0.000 0.804 68 E CB 0.089 29.828 29.700 0.065 0.000 0.741 68 E HN 0.315 nan 8.360 nan 0.000 0.458 69 L N 1.805 122.947 121.223 -0.135 0.000 2.679 69 L HA 0.206 4.545 4.340 -0.002 0.000 0.238 69 L C -1.807 174.972 176.870 -0.153 0.000 1.330 69 L CA -1.216 53.460 54.840 -0.274 0.000 0.935 69 L CB 1.095 42.765 42.059 -0.648 0.000 1.243 69 L HN -0.134 nan 8.230 nan 0.000 0.484 70 P HA -0.136 nan 4.420 nan 0.000 0.222 70 P C 0.829 178.144 177.300 0.025 0.000 1.147 70 P CA 1.159 64.253 63.100 -0.010 0.000 0.790 70 P CB 0.520 32.222 31.700 0.003 0.000 0.780 71 E N -0.682 119.571 120.200 0.088 0.000 2.208 71 E HA -0.022 4.327 4.350 -0.002 0.000 0.193 71 E C 0.759 177.443 176.600 0.140 0.000 0.988 71 E CA 0.094 56.583 56.400 0.148 0.000 0.828 71 E CB -0.662 29.201 29.700 0.271 0.000 0.763 71 E HN 0.144 nan 8.360 nan 0.000 0.478 72 L N 1.650 122.920 121.223 0.079 0.000 2.456 72 L HA 0.165 4.504 4.340 -0.002 0.000 0.272 72 L C -2.174 174.713 176.870 0.028 0.000 1.189 72 L CA -1.814 53.054 54.840 0.046 0.000 0.846 72 L CB 0.198 42.187 42.059 -0.116 0.000 1.111 72 L HN -0.105 nan 8.230 nan 0.000 0.475 73 P HA 0.142 nan 4.420 nan 0.000 0.274 73 P C -0.197 177.112 177.300 0.014 0.000 1.237 73 P CA -0.286 62.831 63.100 0.027 0.000 0.793 73 P CB 0.576 32.297 31.700 0.035 0.000 0.977 74 D N 0.879 121.286 120.400 0.010 0.000 2.117 74 D HA -0.151 4.488 4.640 -0.002 0.000 0.198 74 D C 1.565 177.873 176.300 0.013 0.000 0.982 74 D CA 1.373 55.377 54.000 0.006 0.000 0.828 74 D CB -0.379 40.423 40.800 0.002 0.000 0.967 74 D HN 0.621 nan 8.370 nan 0.000 0.464 75 E N 0.658 120.869 120.200 0.017 0.000 2.331 75 E HA -0.166 4.182 4.350 -0.002 0.000 0.199 75 E C 1.188 177.805 176.600 0.029 0.000 1.008 75 E CA 1.013 57.427 56.400 0.023 0.000 0.843 75 E CB -0.260 29.453 29.700 0.023 0.000 0.761 75 E HN 0.106 nan 8.360 nan 0.000 0.507 76 N N 0.137 118.855 118.700 0.030 0.000 2.422 76 N HA 0.153 4.892 4.740 -0.002 0.000 0.181 76 N C -0.328 175.203 175.510 0.035 0.000 1.080 76 N CA 0.402 53.475 53.050 0.038 0.000 0.893 76 N CB 0.266 38.780 38.487 0.046 0.000 0.973 76 N HN 0.259 nan 8.380 nan 0.000 0.456 77 I N 1.650 122.236 120.570 0.027 0.000 2.304 77 I HA 0.184 4.353 4.170 -0.002 0.000 0.291 77 I C -0.452 175.691 176.117 0.044 0.000 1.018 77 I CA -0.554 60.766 61.300 0.033 0.000 1.260 77 I CB 1.085 39.100 38.000 0.026 0.000 1.390 77 I HN -0.184 nan 8.210 nan 0.000 0.475 78 I N 5.843 126.447 120.570 0.057 0.000 2.315 78 I HA 0.301 4.470 4.170 -0.002 0.000 0.291 78 I C 0.712 176.869 176.117 0.067 0.000 1.006 78 I CA -0.446 60.888 61.300 0.058 0.000 1.265 78 I CB 1.163 39.197 38.000 0.058 0.000 1.387 78 I HN 0.556 nan 8.210 nan 0.000 0.475 79 A N 7.085 129.951 122.820 0.076 0.000 2.350 79 A HA 0.319 4.638 4.320 -0.002 0.000 0.293 79 A C 0.402 178.052 177.584 0.110 0.000 1.231 79 A CA -0.446 51.651 52.037 0.099 0.000 0.883 79 A CB -0.116 18.934 19.000 0.083 0.000 1.133 79 A HN 0.730 nan 8.150 nan 0.000 0.533 80 E N 3.933 124.137 120.200 0.006 0.000 2.343 80 E HA 0.193 4.542 4.350 -0.002 0.000 0.269 80 E C -1.523 174.941 176.600 -0.227 0.000 1.047 80 E CA -1.770 54.532 56.400 -0.163 0.000 0.874 80 E CB 1.196 30.850 29.700 -0.078 0.000 1.033 80 E HN 0.501 nan 8.360 nan 0.000 0.409 81 P HA -0.011 nan 4.420 nan 0.000 0.230 81 P C -0.083 177.106 177.300 -0.185 0.000 1.168 81 P CA 0.946 63.880 63.100 -0.276 0.000 0.793 81 P CB 0.730 32.078 31.700 -0.587 0.000 0.851 82 M N -1.235 118.329 119.600 -0.061 0.000 2.578 82 M HA 0.306 4.785 4.480 -0.002 0.000 0.276 82 M C -0.751 175.730 176.300 0.302 0.000 1.245 82 M CA -0.677 54.743 55.300 0.200 0.000 0.871 82 M CB 3.245 35.988 32.600 0.239 0.000 1.722 82 M HN -0.431 nan 8.290 nan 0.000 0.473 83 K N 2.348 122.955 120.400 0.345 0.000 2.292 83 K HA 0.239 4.558 4.320 -0.002 0.000 0.290 83 K C -0.237 176.466 176.600 0.172 0.000 1.083 83 K CA -0.179 56.280 56.287 0.286 0.000 0.918 83 K CB 0.635 33.288 32.500 0.254 0.000 1.089 83 K HN 0.354 nan 8.250 nan 0.000 0.473 84 K N 2.366 122.848 120.400 0.136 0.000 2.478 84 K HA 0.085 4.404 4.320 -0.002 0.000 0.205 84 K C -0.009 176.614 176.600 0.039 0.000 1.033 84 K CA -0.413 55.871 56.287 -0.005 0.000 1.091 84 K CB -0.208 32.115 32.500 -0.295 0.000 0.844 84 K HN 0.668 nan 8.250 nan 0.000 0.507 85 N N 0.576 119.345 118.700 0.114 0.000 6.799 85 N HA -0.222 4.517 4.740 -0.002 0.000 0.418 85 N C 1.022 176.628 175.510 0.160 0.000 0.942 85 N CA 1.659 54.794 53.050 0.142 0.000 1.476 85 N CB -0.457 38.111 38.487 0.135 0.000 0.802 85 N HN 0.272 nan 8.380 nan 0.000 0.350 86 T N -2.266 112.401 114.554 0.188 0.000 2.857 86 T HA 0.143 4.492 4.350 -0.002 0.000 0.266 86 T C 1.892 176.730 174.700 0.231 0.000 1.048 86 T CA 2.277 64.511 62.100 0.222 0.000 1.139 86 T CB -0.588 68.436 68.868 0.260 0.000 0.874 86 T HN 0.753 nan 8.240 nan 0.000 0.455 87 A N 3.257 126.194 122.820 0.195 0.000 1.859 87 A HA 0.013 4.332 4.320 -0.002 0.000 0.217 87 A C 0.479 178.211 177.584 0.246 0.000 1.198 87 A CA 1.645 53.807 52.037 0.207 0.000 0.629 87 A CB -1.710 17.361 19.000 0.119 0.000 0.830 87 A HN 0.474 nan 8.150 nan 0.000 0.446 88 P HA -0.072 nan 4.420 nan 0.000 0.217 88 P C 1.715 179.226 177.300 0.351 0.000 1.150 88 P CA 1.811 65.022 63.100 0.186 0.000 0.832 88 P CB -0.113 31.541 31.700 -0.078 0.000 0.787 89 A N -1.095 121.915 122.820 0.316 0.000 1.902 89 A HA -0.221 4.098 4.320 -0.002 0.000 0.217 89 A C 2.360 180.125 177.584 0.302 0.000 1.181 89 A CA 1.705 53.928 52.037 0.309 0.000 0.623 89 A CB -1.745 17.410 19.000 0.260 0.000 0.818 89 A HN 0.199 nan 8.150 nan 0.000 0.443 90 C N -2.148 117.351 119.300 0.331 0.000 2.436 90 C HA -0.080 4.378 4.460 -0.002 0.000 0.277 90 C C 2.370 177.598 174.990 0.397 0.000 1.241 90 C CA 1.000 60.224 59.018 0.343 0.000 1.721 90 C CB -1.645 26.319 27.740 0.374 0.000 2.043 90 C HN 0.662 nan 8.230 nan 0.000 0.472 91 F N 1.234 121.424 119.950 0.400 0.000 2.025 91 F HA -0.178 4.348 4.527 -0.002 0.000 0.297 91 F C 2.264 178.221 175.800 0.261 0.000 1.132 91 F CA 1.798 60.035 58.000 0.396 0.000 1.191 91 F CB -0.505 38.645 39.000 0.250 0.000 0.963 91 F HN 0.124 nan 8.300 nan 0.000 0.481 92 I N -0.055 120.790 120.570 0.458 0.000 2.185 92 I HA -0.361 3.808 4.170 -0.002 0.000 0.246 92 I C 2.557 178.771 176.117 0.161 0.000 1.088 92 I CA 1.672 63.142 61.300 0.285 0.000 1.347 92 I CB -1.085 37.070 38.000 0.258 0.000 1.041 92 I HN 0.382 nan 8.210 nan 0.000 0.415 93 G N -0.661 108.244 108.800 0.174 0.000 2.404 93 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.214 93 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.214 93 G C 1.560 176.522 174.900 0.104 0.000 1.189 93 G CA 1.115 46.294 45.100 0.131 0.000 0.789 93 G HN 0.268 nan 8.290 nan 0.000 0.533 94 T N 0.588 115.214 114.554 0.121 0.000 2.849 94 T HA -0.095 4.254 4.350 -0.002 0.000 0.270 94 T C 2.241 176.962 174.700 0.034 0.000 1.066 94 T CA 1.404 63.578 62.100 0.123 0.000 1.130 94 T CB -0.146 68.834 68.868 0.187 0.000 0.864 94 T HN 0.273 nan 8.240 nan 0.000 0.481 95 K N 0.411 120.782 120.400 -0.048 0.000 2.280 95 K HA 0.062 4.381 4.320 -0.002 0.000 0.202 95 K C 1.840 178.443 176.600 0.006 0.000 1.047 95 K CA 0.756 57.005 56.287 -0.063 0.000 0.942 95 K CB -0.157 32.302 32.500 -0.069 0.000 0.739 95 K HN 0.353 nan 8.250 nan 0.000 0.457 96 L N 0.201 121.445 121.223 0.034 0.000 2.478 96 L HA 0.045 4.384 4.340 -0.002 0.000 0.223 96 L C 0.965 177.862 176.870 0.045 0.000 1.140 96 L CA -0.345 54.520 54.840 0.042 0.000 0.842 96 L CB -0.175 41.914 42.059 0.051 0.000 0.953 96 L HN 0.081 nan 8.230 nan 0.000 0.452 97 A N -0.366 122.486 122.820 0.053 0.000 2.271 97 A HA 0.287 4.606 4.320 -0.002 0.000 0.288 97 A C -0.505 177.109 177.584 0.050 0.000 1.094 97 A CA -0.610 51.462 52.037 0.057 0.000 0.828 97 A CB 0.317 19.363 19.000 0.077 0.000 1.091 97 A HN 0.044 nan 8.150 nan 0.000 0.493 98 D N 0.581 121.011 120.400 0.049 0.000 2.372 98 D HA 0.160 4.799 4.640 -0.002 0.000 0.243 98 D C 0.542 176.875 176.300 0.054 0.000 1.121 98 D CA -0.117 53.910 54.000 0.045 0.000 0.898 98 D CB 0.641 41.464 40.800 0.039 0.000 1.202 98 D HN 0.441 nan 8.370 nan 0.000 0.428 99 D N 0.897 121.326 120.400 0.049 0.000 2.170 99 D HA -0.195 4.444 4.640 -0.002 0.000 0.193 99 D C 1.338 177.680 176.300 0.070 0.000 1.004 99 D CA 1.241 55.274 54.000 0.056 0.000 0.860 99 D CB -0.000 40.828 40.800 0.047 0.000 0.931 99 D HN 0.597 nan 8.370 nan 0.000 0.448 100 D N 0.390 120.827 120.400 0.061 0.000 2.224 100 D HA -0.131 4.508 4.640 -0.002 0.000 0.205 100 D C 0.864 177.210 176.300 0.077 0.000 0.965 100 D CA 0.221 54.258 54.000 0.063 0.000 0.852 100 D CB -0.341 40.487 40.800 0.046 0.000 0.947 100 D HN 0.297 nan 8.370 nan 0.000 0.494 101 E N 2.153 122.399 120.200 0.078 0.000 2.344 101 E HA 0.140 4.489 4.350 -0.002 0.000 0.270 101 E C -2.407 174.253 176.600 0.100 0.000 1.021 101 E CA -2.079 54.367 56.400 0.076 0.000 0.887 101 E CB 0.955 30.695 29.700 0.066 0.000 0.997 101 E HN -0.085 nan 8.360 nan 0.000 0.429 102 P HA 0.001 nan 4.420 nan 0.000 0.271 102 P C -1.246 176.086 177.300 0.052 0.000 1.216 102 P CA -0.073 63.074 63.100 0.077 0.000 0.771 102 P CB 0.780 32.507 31.700 0.045 0.000 0.864 103 V N 4.839 124.759 119.914 0.010 0.000 2.444 103 V HA 0.249 4.368 4.120 -0.002 0.000 0.294 103 V C -0.104 175.834 176.094 -0.260 0.000 1.022 103 V CA -0.747 61.506 62.300 -0.079 0.000 0.850 103 V CB 1.696 33.501 31.823 -0.029 0.000 0.992 103 V HN 0.340 nan 8.190 nan 0.000 0.426 104 L N 6.931 128.064 121.223 -0.151 0.000 2.268 104 L HA 0.499 4.838 4.340 -0.002 0.000 0.289 104 L C -0.178 176.585 176.870 -0.178 0.000 1.064 104 L CA 0.315 55.056 54.840 -0.164 0.000 0.824 104 L CB 1.166 43.178 42.059 -0.079 0.000 1.202 104 L HN 0.490 nan 8.230 nan 0.000 0.433 105 V N 6.926 126.680 119.914 -0.267 0.000 2.406 105 V HA 0.373 4.492 4.120 -0.002 0.000 0.272 105 V C 0.163 176.199 176.094 -0.097 0.000 1.043 105 V CA -0.412 61.801 62.300 -0.143 0.000 0.915 105 V CB 1.021 32.781 31.823 -0.106 0.000 0.988 105 V HN 0.553 nan 8.190 nan 0.000 0.466 106 L N 7.016 128.204 121.223 -0.058 0.000 2.381 106 L HA 0.516 4.855 4.340 -0.002 0.000 0.274 106 L C -2.627 174.190 176.870 -0.088 0.000 0.988 106 L CA -1.853 52.937 54.840 -0.083 0.000 0.824 106 L CB 2.675 44.688 42.059 -0.078 0.000 1.263 106 L HN 0.399 nan 8.230 nan 0.000 0.410 107 P HA 0.098 nan 4.420 nan 0.000 0.272 107 P C 0.001 177.132 177.300 -0.282 0.000 1.223 107 P CA -0.136 62.802 63.100 -0.269 0.000 0.784 107 P CB 1.100 32.440 31.700 -0.599 0.000 0.923 108 A N 2.148 124.834 122.820 -0.224 0.000 2.178 108 A HA -0.050 4.268 4.320 -0.002 0.000 0.211 108 A C 1.184 178.639 177.584 -0.214 0.000 1.157 108 A CA 0.854 52.773 52.037 -0.196 0.000 0.780 108 A CB -0.718 18.164 19.000 -0.197 0.000 0.828 108 A HN 0.590 nan 8.150 nan 0.000 0.476 109 D N -0.911 119.325 120.400 -0.273 0.000 2.325 109 D HA 0.042 4.681 4.640 -0.002 0.000 0.225 109 D C 0.269 176.510 176.300 -0.097 0.000 1.096 109 D CA -0.104 53.785 54.000 -0.185 0.000 0.844 109 D CB -0.749 39.978 40.800 -0.121 0.000 0.925 109 D HN 0.630 nan 8.370 nan 0.000 0.513 110 H N -0.125 118.859 119.070 -0.144 0.000 2.559 110 H HA 0.542 5.097 4.556 -0.002 0.000 0.343 110 H C -0.220 174.944 175.328 -0.273 0.000 1.209 110 H CA -1.131 54.770 56.048 -0.245 0.000 1.287 110 H CB 1.745 31.397 29.762 -0.184 0.000 1.650 110 H HN -0.156 nan 8.280 nan 0.000 0.567 111 R N 1.699 122.047 120.500 -0.253 0.000 2.502 111 R HA 0.428 4.766 4.340 -0.002 0.000 0.300 111 R C -1.823 174.262 176.300 -0.359 0.000 0.984 111 R CA -0.460 55.442 56.100 -0.329 0.000 0.882 111 R CB 0.673 30.746 30.300 -0.378 0.000 1.180 111 R HN 0.598 nan 8.270 nan 0.000 0.444 112 I N 7.227 127.587 120.570 -0.351 0.000 2.595 112 I HA 0.265 4.434 4.170 -0.002 0.000 0.276 112 I C -1.848 174.072 176.117 -0.329 0.000 1.109 112 I CA -1.950 59.167 61.300 -0.305 0.000 1.084 112 I CB 2.241 39.986 38.000 -0.425 0.000 1.206 112 I HN 0.537 nan 8.210 nan 0.000 0.486 113 P HA -0.091 nan 4.420 nan 0.000 0.219 113 P C 0.280 177.467 177.300 -0.189 0.000 1.150 113 P CA 1.087 64.014 63.100 -0.288 0.000 0.814 113 P CB 0.194 31.746 31.700 -0.247 0.000 0.787 114 D N -0.835 119.497 120.400 -0.113 0.000 2.441 114 D HA 0.074 4.713 4.640 -0.002 0.000 0.221 114 D C 0.770 177.047 176.300 -0.037 0.000 1.156 114 D CA 0.098 54.076 54.000 -0.036 0.000 0.896 114 D CB 0.437 41.265 40.800 0.047 0.000 1.028 114 D HN -0.100 nan 8.370 nan 0.000 0.509 115 T N 2.665 117.205 114.554 -0.023 0.000 2.788 115 T HA -0.114 4.235 4.350 -0.002 0.000 0.268 115 T C 1.817 176.665 174.700 0.246 0.000 1.044 115 T CA 0.849 62.989 62.100 0.066 0.000 1.139 115 T CB 0.360 69.290 68.868 0.103 0.000 0.867 115 T HN 0.299 nan 8.240 nan 0.000 0.454 116 K N 1.293 121.804 120.400 0.185 0.000 2.031 116 K HA 0.068 4.386 4.320 -0.002 0.000 0.205 116 K C 2.295 179.017 176.600 0.203 0.000 1.049 116 K CA 0.945 57.359 56.287 0.211 0.000 0.939 116 K CB -0.192 32.383 32.500 0.125 0.000 0.717 116 K HN 0.306 nan 8.250 nan 0.000 0.438 117 K N 0.077 120.576 120.400 0.166 0.000 2.211 117 K HA -0.116 4.203 4.320 -0.002 0.000 0.203 117 K C 2.019 178.759 176.600 0.234 0.000 1.050 117 K CA 0.857 57.263 56.287 0.198 0.000 0.945 117 K CB -0.201 32.433 32.500 0.224 0.000 0.732 117 K HN 0.049 nan 8.250 nan 0.000 0.451 118 F N 0.043 119.925 119.950 -0.114 0.000 2.113 118 F HA -0.178 4.348 4.527 -0.002 0.000 0.297 118 F C 1.609 177.185 175.800 -0.373 0.000 1.103 118 F CA 1.406 59.100 58.000 -0.510 0.000 1.248 118 F CB -0.327 38.168 39.000 -0.842 0.000 0.999 118 F HN 0.018 nan 8.300 nan 0.000 0.475 119 W N 1.274 122.496 121.300 -0.130 0.000 2.402 119 W HA -0.080 4.578 4.660 -0.002 0.000 0.286 119 W C 2.641 179.087 176.519 -0.122 0.000 1.221 119 W CA 1.330 58.562 57.345 -0.188 0.000 1.257 119 W CB -0.375 29.065 29.460 -0.034 0.000 1.120 119 W HN -0.021 nan 8.180 nan 0.000 0.551 120 K N -0.006 120.497 120.400 0.172 0.000 2.044 120 K HA -0.204 4.115 4.320 -0.002 0.000 0.210 120 K C 1.702 178.348 176.600 0.077 0.000 1.049 120 K CA 2.212 58.571 56.287 0.120 0.000 0.927 120 K CB -0.487 32.083 32.500 0.116 0.000 0.713 120 K HN -0.012 nan 8.250 nan 0.000 0.443 121 T N 0.649 115.239 114.554 0.060 0.000 2.777 121 T HA -0.079 4.270 4.350 -0.002 0.000 0.266 121 T C 1.908 176.640 174.700 0.053 0.000 1.040 121 T CA 1.246 63.402 62.100 0.093 0.000 1.141 121 T CB -0.120 68.897 68.868 0.249 0.000 0.868 121 T HN 0.026 nan 8.240 nan 0.000 0.444 122 V N 1.667 121.478 119.914 -0.171 0.000 2.287 122 V HA -0.212 3.907 4.120 -0.002 0.000 0.248 122 V C 2.503 178.611 176.094 0.022 0.000 1.053 122 V CA 1.622 63.828 62.300 -0.157 0.000 1.027 122 V CB -0.497 31.021 31.823 -0.508 0.000 0.646 122 V HN 0.473 nan 8.190 nan 0.000 0.447 123 K N -0.008 120.438 120.400 0.078 0.000 2.074 123 K HA -0.267 4.052 4.320 -0.002 0.000 0.209 123 K C 2.291 178.907 176.600 0.025 0.000 1.048 123 K CA 1.868 58.200 56.287 0.074 0.000 0.926 123 K CB -0.247 32.305 32.500 0.085 0.000 0.713 123 K HN 0.373 nan 8.250 nan 0.000 0.444 124 K N 0.557 120.975 120.400 0.029 0.000 2.155 124 K HA -0.065 4.254 4.320 -0.002 0.000 0.203 124 K C 2.030 178.610 176.600 -0.033 0.000 1.052 124 K CA 0.953 57.249 56.287 0.014 0.000 0.948 124 K CB 0.025 32.546 32.500 0.034 0.000 0.728 124 K HN 0.118 nan 8.250 nan 0.000 0.448 125 A N 1.333 124.120 122.820 -0.054 0.000 1.897 125 A HA -0.071 4.248 4.320 -0.002 0.000 0.215 125 A C 2.056 179.418 177.584 -0.370 0.000 1.181 125 A CA 0.930 52.823 52.037 -0.239 0.000 0.620 125 A CB -0.529 18.391 19.000 -0.133 0.000 0.821 125 A HN 0.282 nan 8.150 nan 0.000 0.443 126 L N -0.100 121.021 121.223 -0.171 0.000 2.013 126 L HA -0.253 4.086 4.340 -0.002 0.000 0.212 126 L C 2.129 178.923 176.870 -0.127 0.000 1.073 126 L CA 1.695 56.452 54.840 -0.137 0.000 0.753 126 L CB -0.712 41.324 42.059 -0.037 0.000 0.890 126 L HN 0.355 nan 8.230 nan 0.000 0.432 127 D N 0.066 120.417 120.400 -0.081 0.000 2.097 127 D HA -0.151 4.487 4.640 -0.002 0.000 0.197 127 D C 2.251 178.532 176.300 -0.032 0.000 0.984 127 D CA 1.408 55.381 54.000 -0.044 0.000 0.826 127 D CB -0.316 40.477 40.800 -0.012 0.000 0.973 127 D HN 0.317 nan 8.370 nan 0.000 0.460 128 A N 1.167 123.968 122.820 -0.032 0.000 1.884 128 A HA -0.219 4.100 4.320 -0.002 0.000 0.219 128 A C 2.177 179.796 177.584 0.058 0.000 1.197 128 A CA 1.545 53.649 52.037 0.112 0.000 0.637 128 A CB -0.994 17.983 19.000 -0.039 0.000 0.827 128 A HN 0.241 nan 8.150 nan 0.000 0.450 129 L N -0.228 120.767 121.223 -0.380 0.000 2.012 129 L HA -0.184 4.155 4.340 -0.002 0.000 0.210 129 L C 2.341 179.238 176.870 0.045 0.000 1.073 129 L CA 2.408 57.153 54.840 -0.158 0.000 0.748 129 L CB -0.669 41.255 42.059 -0.225 0.000 0.891 129 L HN 0.413 nan 8.230 nan 0.000 0.431 130 E N -0.168 120.021 120.200 -0.020 0.000 2.077 130 E HA -0.217 4.132 4.350 -0.002 0.000 0.193 130 E C 2.202 178.767 176.600 -0.058 0.000 0.989 130 E CA 1.239 57.627 56.400 -0.020 0.000 0.800 130 E CB -0.140 29.538 29.700 -0.037 0.000 0.746 130 E HN 0.577 nan 8.360 nan 0.000 0.452 131 K N -0.477 119.843 120.400 -0.134 0.000 2.062 131 K HA -0.084 4.235 4.320 -0.002 0.000 0.205 131 K C 1.641 177.945 176.600 -0.493 0.000 1.051 131 K CA 1.123 57.161 56.287 -0.416 0.000 0.941 131 K CB 0.037 32.099 32.500 -0.730 0.000 0.719 131 K HN 0.200 nan 8.250 nan 0.000 0.440 132 Y N 0.152 120.522 120.300 0.117 0.000 2.426 132 Y HA 0.131 4.680 4.550 -0.002 0.000 0.249 132 Y C 0.082 176.076 175.900 0.157 0.000 1.103 132 Y CA -0.753 57.425 58.100 0.131 0.000 1.256 132 Y CB 0.488 39.041 38.460 0.155 0.000 1.208 132 Y HN -0.054 nan 8.280 nan 0.000 0.519 133 D N 0.023 120.625 120.400 0.337 0.000 4.121 133 D HA -0.069 4.570 4.640 -0.002 0.000 0.291 133 D C 0.846 177.347 176.300 0.335 0.000 2.247 133 D CA 2.130 56.312 54.000 0.303 0.000 1.125 133 D CB -0.847 40.059 40.800 0.176 0.000 1.032 133 D HN 0.635 nan 8.370 nan 0.000 1.224 134 G N -1.769 107.169 108.800 0.231 0.000 2.660 134 G HA2 -0.058 3.901 3.960 -0.002 0.000 0.215 134 G HA3 -0.058 3.901 3.960 -0.002 0.000 0.215 134 G C -0.838 174.207 174.900 0.241 0.000 1.345 134 G CA -0.126 45.057 45.100 0.139 0.000 0.877 134 G HN 0.667 nan 8.290 nan 0.000 0.549 135 L N -0.402 120.904 121.223 0.139 0.000 2.307 135 L HA 0.684 5.022 4.340 -0.002 0.000 0.284 135 L C -0.459 176.492 176.870 0.135 0.000 1.023 135 L CA -0.634 54.392 54.840 0.311 0.000 0.810 135 L CB 1.453 43.692 42.059 0.300 0.000 1.231 135 L HN 0.394 nan 8.230 nan 0.000 0.423 136 F N 0.888 120.956 119.950 0.196 0.000 2.443 136 F HA 0.527 5.052 4.527 -0.002 0.000 0.335 136 F C 0.785 176.596 175.800 0.017 0.000 1.104 136 F CA -0.398 57.606 58.000 0.006 0.000 1.013 136 F CB 2.213 41.129 39.000 -0.140 0.000 1.136 136 F HN 0.420 nan 8.300 nan 0.000 0.470 137 T N -0.851 113.718 114.554 0.026 0.000 2.926 137 T HA 0.716 5.065 4.350 -0.002 0.000 0.289 137 T C -1.057 173.400 174.700 -0.404 0.000 1.054 137 T CA -0.773 61.342 62.100 0.025 0.000 1.015 137 T CB 1.462 70.462 68.868 0.221 0.000 1.167 137 T HN 0.161 nan 8.240 nan 0.000 0.526 138 F N 0.437 120.357 119.950 -0.051 0.000 2.403 138 F HA 0.614 5.140 4.527 -0.002 0.000 0.355 138 F C 0.857 176.507 175.800 -0.250 0.000 1.119 138 F CA -0.836 57.084 58.000 -0.133 0.000 1.007 138 F CB 1.569 40.494 39.000 -0.125 0.000 1.194 138 F HN 0.969 nan 8.300 nan 0.000 0.443 139 G N 4.491 113.209 108.800 -0.136 0.000 2.338 139 G HA2 0.568 4.526 3.960 -0.002 0.000 0.298 139 G HA3 0.568 4.526 3.960 -0.002 0.000 0.298 139 G C -0.602 174.122 174.900 -0.293 0.000 1.140 139 G CA -0.441 44.531 45.100 -0.214 0.000 0.860 139 G HN 0.406 nan 8.290 nan 0.000 0.470 140 I N 2.545 122.914 120.570 -0.334 0.000 2.392 140 I HA 0.172 4.340 4.170 -0.002 0.000 0.295 140 I C 0.510 176.440 176.117 -0.310 0.000 0.985 140 I CA -0.919 60.191 61.300 -0.316 0.000 1.221 140 I CB 1.530 39.334 38.000 -0.328 0.000 1.366 140 I HN 0.072 nan 8.210 nan 0.000 0.467 141 V N 8.284 128.013 119.914 -0.307 0.000 2.529 141 V HA 0.089 4.208 4.120 -0.002 0.000 0.292 141 V C -1.955 173.742 176.094 -0.661 0.000 1.028 141 V CA -0.885 61.188 62.300 -0.377 0.000 1.074 141 V CB 0.071 31.743 31.823 -0.252 0.000 0.958 141 V HN 0.621 nan 8.190 nan 0.000 0.481 142 P HA 0.266 nan 4.420 nan 0.000 0.279 142 P C 0.512 177.364 177.300 -0.746 0.000 1.239 142 P CA -0.226 61.912 63.100 -1.603 0.000 0.789 142 P CB 0.787 31.799 31.700 -1.146 0.000 0.933 143 T N -0.523 113.696 114.554 -0.560 0.000 3.040 143 T HA 0.288 4.637 4.350 -0.002 0.000 0.266 143 T C 0.333 175.108 174.700 0.125 0.000 1.005 143 T CA -0.418 61.637 62.100 -0.076 0.000 0.906 143 T CB -0.102 68.800 68.868 0.056 0.000 1.082 143 T HN 0.594 nan 8.240 nan 0.000 0.531 144 R N -0.771 119.892 120.500 0.272 0.000 2.753 144 R HA 0.427 4.766 4.340 -0.002 0.000 0.272 144 R C -3.520 173.045 176.300 0.442 0.000 1.034 144 R CA -1.617 54.675 56.100 0.320 0.000 0.869 144 R CB -0.403 30.081 30.300 0.306 0.000 1.264 144 R HN -0.211 nan 8.270 nan 0.000 0.481 145 P HA 0.100 nan 4.420 nan 0.000 0.226 145 P C -0.861 176.580 177.300 0.234 0.000 1.783 145 P CA -0.123 63.129 63.100 0.253 0.000 0.980 145 P CB 0.130 31.876 31.700 0.076 0.000 1.967 146 E N 0.407 120.815 120.200 0.347 0.000 2.414 146 E HA 0.037 4.386 4.350 -0.002 0.000 0.263 146 E C 0.659 177.298 176.600 0.065 0.000 1.000 146 E CA 0.719 57.123 56.400 0.006 0.000 0.914 146 E CB 0.253 29.662 29.700 -0.485 0.000 0.948 146 E HN 0.021 nan 8.360 nan 0.000 0.444 147 T N 2.588 117.100 114.554 -0.071 0.000 3.022 147 T HA 0.187 4.535 4.350 -0.002 0.000 0.250 147 T C 1.006 175.705 174.700 -0.001 0.000 1.060 147 T CA 0.515 62.611 62.100 -0.007 0.000 1.013 147 T CB 0.357 69.203 68.868 -0.036 0.000 0.982 147 T HN 0.521 nan 8.240 nan 0.000 0.508 148 G N 0.144 108.859 108.800 -0.142 0.000 3.523 148 G HA2 0.298 4.257 3.960 -0.002 0.000 0.270 148 G HA3 0.298 4.257 3.960 -0.002 0.000 0.270 148 G C -0.510 174.447 174.900 0.095 0.000 1.134 148 G CA -0.129 44.937 45.100 -0.057 0.000 0.825 148 G HN 0.259 nan 8.290 nan 0.000 0.534 149 Y N -0.249 120.051 120.300 0.000 0.000 2.524 149 Y HA 0.663 5.212 4.550 -0.002 0.000 0.344 149 Y C 0.761 176.685 175.900 0.041 0.000 1.012 149 Y CA -1.938 56.100 58.100 -0.104 0.000 1.068 149 Y CB 1.417 39.551 38.460 -0.544 0.000 1.249 149 Y HN 0.050 nan 8.280 nan 0.000 0.468 150 G N 0.546 109.425 108.800 0.133 0.000 2.476 150 G HA2 0.402 4.361 3.960 -0.002 0.000 0.269 150 G HA3 0.402 4.361 3.960 -0.002 0.000 0.269 150 G C -1.951 172.866 174.900 -0.137 0.000 1.195 150 G CA -0.161 44.950 45.100 0.019 0.000 0.843 150 G HN 0.423 nan 8.290 nan 0.000 0.545 151 Y N 0.016 120.147 120.300 -0.281 0.000 2.338 151 Y HA 0.452 5.000 4.550 -0.002 0.000 0.333 151 Y C 0.256 175.978 175.900 -0.296 0.000 0.968 151 Y CA -0.664 57.363 58.100 -0.121 0.000 1.123 151 Y CB 2.003 40.472 38.460 0.016 0.000 1.165 151 Y HN 0.304 nan 8.280 nan 0.000 0.452 152 I N 2.942 123.452 120.570 -0.100 0.000 2.339 152 I HA 0.280 4.449 4.170 -0.002 0.000 0.290 152 I C -0.122 175.798 176.117 -0.327 0.000 0.994 152 I CA -0.738 60.447 61.300 -0.191 0.000 1.191 152 I CB 1.538 39.443 38.000 -0.158 0.000 1.343 152 I HN 0.559 nan 8.210 nan 0.000 0.458 153 E N 6.686 126.550 120.200 -0.560 0.000 2.229 153 E HA 0.363 4.712 4.350 -0.002 0.000 0.283 153 E C -0.601 175.692 176.600 -0.512 0.000 1.030 153 E CA -0.680 55.123 56.400 -0.994 0.000 0.836 153 E CB 0.938 29.985 29.700 -1.089 0.000 1.068 153 E HN 0.446 nan 8.360 nan 0.000 0.401 154 I N 3.725 124.009 120.570 -0.476 0.000 2.692 154 I HA 0.211 4.380 4.170 -0.002 0.000 0.284 154 I C 0.980 176.969 176.117 -0.213 0.000 1.159 154 I CA 0.327 61.434 61.300 -0.322 0.000 1.423 154 I CB 0.962 38.733 38.000 -0.382 0.000 1.380 154 I HN 0.601 nan 8.210 nan 0.000 0.580 155 G N 3.475 112.216 108.800 -0.097 0.000 3.247 155 G HA2 0.371 4.330 3.960 -0.002 0.000 0.226 155 G HA3 0.371 4.330 3.960 -0.002 0.000 0.226 155 G C -0.857 174.051 174.900 0.012 0.000 1.220 155 G CA -0.501 44.566 45.100 -0.056 0.000 0.875 155 G HN 0.555 nan 8.290 nan 0.000 0.606 156 E N 0.673 120.850 120.200 -0.038 0.000 2.694 156 E HA 0.018 4.366 4.350 -0.002 0.000 0.250 156 E C 0.363 176.881 176.600 -0.137 0.000 0.963 156 E CA 0.190 56.550 56.400 -0.067 0.000 0.949 156 E CB 0.249 29.904 29.700 -0.075 0.000 0.911 156 E HN 0.413 nan 8.360 nan 0.000 0.500 157 E N 4.328 124.396 120.200 -0.219 0.000 2.299 157 E HA -0.011 4.338 4.350 -0.002 0.000 0.272 157 E C 0.090 176.463 176.600 -0.378 0.000 1.043 157 E CA -0.479 55.596 56.400 -0.541 0.000 0.895 157 E CB 0.504 29.877 29.700 -0.544 0.000 1.011 157 E HN 0.632 nan 8.360 nan 0.000 0.432 158 L N 4.318 125.277 121.223 -0.440 0.000 2.068 158 L HA 0.041 4.380 4.340 -0.002 0.000 0.204 158 L C 0.738 177.460 176.870 -0.247 0.000 1.076 158 L CA 1.526 56.104 54.840 -0.436 0.000 0.753 158 L CB -0.569 40.953 42.059 -0.896 0.000 0.910 158 L HN 0.792 nan 8.230 nan 0.000 0.439 159 E N -2.064 117.993 120.200 -0.238 0.000 2.447 159 E HA 0.169 4.517 4.350 -0.002 0.000 0.279 159 E C -0.925 175.597 176.600 -0.130 0.000 1.053 159 E CA -0.886 55.454 56.400 -0.101 0.000 0.840 159 E CB 0.829 30.549 29.700 0.033 0.000 1.409 159 E HN 0.025 nan 8.360 nan 0.000 0.461 160 E N 0.008 120.173 120.200 -0.059 0.000 2.558 160 E HA 0.116 4.465 4.350 -0.002 0.000 0.255 160 E C 0.672 177.273 176.600 0.001 0.000 0.968 160 E CA 1.517 57.899 56.400 -0.029 0.000 0.939 160 E CB -0.255 29.443 29.700 -0.004 0.000 0.921 160 E HN 0.854 nan 8.360 nan 0.000 0.477 161 G N 2.690 111.524 108.800 0.057 0.000 2.179 161 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.260 161 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.260 161 G C -0.068 174.905 174.900 0.122 0.000 0.977 161 G CA 0.169 45.322 45.100 0.088 0.000 0.641 161 G HN 0.560 nan 8.290 nan 0.000 0.533 162 V N 1.261 121.212 119.914 0.061 0.000 2.483 162 V HA 0.730 4.849 4.120 -0.002 0.000 0.297 162 V C -0.355 175.646 176.094 -0.156 0.000 1.027 162 V CA -0.887 61.430 62.300 0.028 0.000 0.855 162 V CB 1.696 33.510 31.823 -0.015 0.000 0.995 162 V HN 0.401 nan 8.190 nan 0.000 0.424 163 H N 1.595 120.565 119.070 -0.166 0.000 2.797 163 H HA 0.572 5.127 4.556 -0.002 0.000 0.372 163 H C -0.284 174.904 175.328 -0.234 0.000 1.168 163 H CA -0.894 55.040 56.048 -0.190 0.000 1.163 163 H CB 1.588 31.253 29.762 -0.162 0.000 1.778 163 H HN 0.555 nan 8.280 nan 0.000 0.551 164 K N 0.691 121.025 120.400 -0.110 0.000 2.202 164 K HA 0.330 4.649 4.320 -0.002 0.000 0.264 164 K C -0.762 175.776 176.600 -0.104 0.000 1.010 164 K CA -0.428 55.773 56.287 -0.144 0.000 0.940 164 K CB 0.609 33.031 32.500 -0.129 0.000 0.983 164 K HN 0.300 nan 8.250 nan 0.000 0.475 165 V N 4.835 124.681 119.914 -0.113 0.000 2.389 165 V HA 0.084 4.203 4.120 -0.002 0.000 0.264 165 V C 1.092 177.140 176.094 -0.078 0.000 1.049 165 V CA 0.104 62.351 62.300 -0.089 0.000 0.932 165 V CB 0.401 32.206 31.823 -0.029 0.000 1.011 165 V HN 1.028 nan 8.190 nan 0.000 0.475 166 A N 4.915 127.667 122.820 -0.113 0.000 1.908 166 A HA -0.091 4.228 4.320 -0.002 0.000 0.218 166 A C 0.922 178.468 177.584 -0.062 0.000 1.181 166 A CA 1.797 53.774 52.037 -0.099 0.000 0.627 166 A CB -0.070 18.842 19.000 -0.146 0.000 0.818 166 A HN 0.952 nan 8.150 nan 0.000 0.445 167 Q N -4.320 115.437 119.800 -0.071 0.000 2.630 167 Q HA 0.653 4.992 4.340 -0.002 0.000 0.295 167 Q C -1.514 174.540 176.000 0.090 0.000 0.944 167 Q CA -0.869 54.949 55.803 0.024 0.000 0.766 167 Q CB 1.112 29.869 28.738 0.033 0.000 1.471 167 Q HN 0.320 nan 8.270 nan 0.000 0.416 168 F N 0.702 120.661 119.950 0.014 0.000 2.557 168 F HA 0.662 5.188 4.527 -0.002 0.000 0.316 168 F C -1.530 174.331 175.800 0.101 0.000 1.141 168 F CA -0.519 57.515 58.000 0.056 0.000 0.922 168 F CB 2.107 41.136 39.000 0.049 0.000 1.194 168 F HN 0.668 nan 8.300 nan 0.000 0.443 169 R N 4.533 125.077 120.500 0.072 0.000 2.514 169 R HA 0.315 4.654 4.340 -0.002 0.000 0.296 169 R C -1.434 174.964 176.300 0.162 0.000 1.012 169 R CA -0.725 55.518 56.100 0.238 0.000 0.897 169 R CB 1.753 32.198 30.300 0.242 0.000 1.184 169 R HN 0.771 nan 8.270 nan 0.000 0.440 170 E N 2.968 123.325 120.200 0.262 0.000 2.249 170 E HA 0.128 4.476 4.350 -0.002 0.000 0.280 170 E C -0.812 175.891 176.600 0.171 0.000 1.016 170 E CA -0.147 56.334 56.400 0.134 0.000 0.830 170 E CB 0.772 30.343 29.700 -0.216 0.000 1.081 170 E HN 0.423 nan 8.360 nan 0.000 0.395 171 K N 3.081 123.607 120.400 0.209 0.000 3.451 171 K HA -0.149 4.170 4.320 -0.002 0.000 0.273 171 K C -2.163 174.552 176.600 0.192 0.000 0.944 171 K CA 0.519 56.939 56.287 0.222 0.000 0.734 171 K CB -1.384 31.263 32.500 0.245 0.000 1.437 171 K HN 0.568 nan 8.250 nan 0.000 0.454 172 P HA -0.016 nan 4.420 nan 0.000 0.275 172 P C -0.161 177.115 177.300 -0.040 0.000 1.266 172 P CA -0.189 62.931 63.100 0.034 0.000 0.793 172 P CB 0.480 32.129 31.700 -0.084 0.000 1.074 173 D N -0.594 119.754 120.400 -0.088 0.000 2.369 173 D HA -0.070 4.569 4.640 -0.002 0.000 0.241 173 D C 1.118 177.318 176.300 -0.167 0.000 1.271 173 D CA -0.371 53.567 54.000 -0.103 0.000 0.942 173 D CB -0.004 40.738 40.800 -0.096 0.000 1.129 173 D HN 0.128 nan 8.370 nan 0.000 0.476 174 L N -0.030 121.114 121.223 -0.133 0.000 1.988 174 L HA -0.082 4.257 4.340 -0.002 0.000 0.207 174 L C 2.012 178.766 176.870 -0.192 0.000 1.071 174 L CA 1.723 56.480 54.840 -0.138 0.000 0.744 174 L CB -1.023 40.981 42.059 -0.091 0.000 0.893 174 L HN 0.456 nan 8.230 nan 0.000 0.433 175 E N -0.637 119.457 120.200 -0.176 0.000 2.160 175 E HA -0.189 4.160 4.350 -0.002 0.000 0.195 175 E C 2.014 178.429 176.600 -0.308 0.000 0.991 175 E CA 1.737 58.023 56.400 -0.191 0.000 0.810 175 E CB -0.307 29.309 29.700 -0.140 0.000 0.742 175 E HN 0.585 nan 8.360 nan 0.000 0.466 176 T N 1.033 115.339 114.554 -0.415 0.000 2.701 176 T HA -0.093 4.255 4.350 -0.002 0.000 0.263 176 T C 1.996 175.964 174.700 -1.219 0.000 1.040 176 T CA 1.452 63.105 62.100 -0.744 0.000 1.147 176 T CB -0.253 68.205 68.868 -0.684 0.000 0.865 176 T HN 0.275 nan 8.240 nan 0.000 0.426 177 A N 1.651 123.909 122.820 -0.937 0.000 1.892 177 A HA -0.218 4.101 4.320 -0.002 0.000 0.218 177 A C 2.230 179.542 177.584 -0.454 0.000 1.188 177 A CA 2.159 53.698 52.037 -0.830 0.000 0.631 177 A CB -0.629 18.108 19.000 -0.438 0.000 0.822 177 A HN 0.459 nan 8.150 nan 0.000 0.447 178 K N -0.579 119.635 120.400 -0.310 0.000 2.032 178 K HA -0.177 4.142 4.320 -0.002 0.000 0.209 178 K C 2.098 178.598 176.600 -0.167 0.000 1.048 178 K CA 1.626 57.817 56.287 -0.161 0.000 0.927 178 K CB -0.108 32.316 32.500 -0.128 0.000 0.712 178 K HN 0.291 nan 8.250 nan 0.000 0.441 179 K N -0.037 120.202 120.400 -0.268 0.000 2.097 179 K HA -0.126 4.193 4.320 -0.002 0.000 0.206 179 K C 2.078 178.602 176.600 -0.127 0.000 1.049 179 K CA 1.148 57.317 56.287 -0.197 0.000 0.933 179 K CB -0.271 32.092 32.500 -0.228 0.000 0.717 179 K HN 0.122 nan 8.250 nan 0.000 0.442 180 F N 1.062 120.778 119.950 -0.389 0.000 2.126 180 F HA -0.177 4.349 4.527 -0.002 0.000 0.299 180 F C 2.492 178.172 175.800 -0.200 0.000 1.096 180 F CA 0.597 58.215 58.000 -0.636 0.000 1.255 180 F CB -1.345 37.059 39.000 -0.994 0.000 0.997 180 F HN -0.250 nan 8.300 nan 0.000 0.479 181 V N -0.354 119.619 119.914 0.097 0.000 2.379 181 V HA -0.233 3.886 4.120 -0.002 0.000 0.245 181 V C 2.323 178.451 176.094 0.057 0.000 1.044 181 V CA 1.836 64.197 62.300 0.102 0.000 1.036 181 V CB -0.618 31.265 31.823 0.100 0.000 0.664 181 V HN 0.285 nan 8.190 nan 0.000 0.453 182 E N 0.371 120.589 120.200 0.029 0.000 2.118 182 E HA -0.252 4.097 4.350 -0.002 0.000 0.195 182 E C 2.403 179.033 176.600 0.050 0.000 0.992 182 E CA 1.496 57.910 56.400 0.024 0.000 0.804 182 E CB -0.151 29.550 29.700 0.002 0.000 0.741 182 E HN 0.629 nan 8.360 nan 0.000 0.458 183 S N -0.919 114.836 115.700 0.091 0.000 2.353 183 S HA -0.126 4.342 4.470 -0.002 0.000 0.222 183 S C 1.784 176.458 174.600 0.123 0.000 1.035 183 S CA 2.235 60.519 58.200 0.140 0.000 1.025 183 S CB -0.454 62.907 63.200 0.268 0.000 0.902 183 S HN 0.591 nan 8.310 nan 0.000 0.440 184 G N 0.841 109.722 108.800 0.136 0.000 2.241 184 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.244 184 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.244 184 G C 0.892 175.828 174.900 0.060 0.000 0.998 184 G CA 0.357 45.499 45.100 0.069 0.000 0.621 184 G HN 0.567 nan 8.290 nan 0.000 0.519 185 R N -0.518 120.059 120.500 0.129 0.000 2.335 185 R HA 0.408 4.746 4.340 -0.002 0.000 0.223 185 R C -0.265 175.887 176.300 -0.247 0.000 0.940 185 R CA 0.216 56.280 56.100 -0.059 0.000 1.086 185 R CB -0.067 30.168 30.300 -0.107 0.000 1.073 185 R HN 0.325 nan 8.270 nan 0.000 0.504 186 F N -0.092 119.798 119.950 -0.099 0.000 2.577 186 F HA 0.492 5.018 4.527 -0.002 0.000 0.318 186 F C -0.050 175.653 175.800 -0.162 0.000 1.065 186 F CA -0.979 56.951 58.000 -0.117 0.000 0.929 186 F CB 1.467 40.448 39.000 -0.030 0.000 1.237 186 F HN -0.299 nan 8.300 nan 0.000 0.468 187 L N 0.796 121.997 121.223 -0.037 0.000 2.354 187 L HA 0.454 4.793 4.340 -0.002 0.000 0.264 187 L C -1.118 175.651 176.870 -0.167 0.000 1.008 187 L CA -1.043 53.692 54.840 -0.175 0.000 0.819 187 L CB 1.658 43.591 42.059 -0.210 0.000 1.339 187 L HN 0.443 nan 8.230 nan 0.000 0.420 188 W N 1.275 122.361 121.300 -0.357 0.000 2.216 188 W HA 0.093 4.752 4.660 -0.002 0.000 0.326 188 W C 0.534 176.768 176.519 -0.474 0.000 1.319 188 W CA -0.649 56.386 57.345 -0.517 0.000 1.213 188 W CB -0.058 29.108 29.460 -0.490 0.000 1.171 188 W HN 0.441 nan 8.180 nan 0.000 0.557 189 N N 1.096 119.676 118.700 -0.200 0.000 2.452 189 N HA -0.056 4.682 4.740 -0.002 0.000 0.266 189 N C 1.366 176.652 175.510 -0.373 0.000 1.209 189 N CA 0.558 53.502 53.050 -0.176 0.000 0.929 189 N CB 0.888 39.370 38.487 -0.008 0.000 1.063 189 N HN 0.304 nan 8.380 nan 0.000 0.472 190 S N 2.816 118.225 115.700 -0.486 0.000 2.442 190 S HA -0.009 4.460 4.470 -0.002 0.000 0.236 190 S C 1.558 175.993 174.600 -0.275 0.000 1.007 190 S CA 0.865 58.590 58.200 -0.793 0.000 0.965 190 S CB -0.552 62.236 63.200 -0.687 0.000 0.773 190 S HN 0.957 nan 8.310 nan 0.000 0.504 191 G N 0.666 109.348 108.800 -0.197 0.000 2.195 191 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.246 191 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.246 191 G C 0.001 174.561 174.900 -0.567 0.000 0.984 191 G CA 0.304 45.313 45.100 -0.152 0.000 0.633 191 G HN 0.567 nan 8.290 nan 0.000 0.525 192 M N 0.036 119.308 119.600 -0.546 0.000 2.363 192 M HA 0.766 5.245 4.480 -0.002 0.000 0.343 192 M C -0.477 175.432 176.300 -0.652 0.000 1.165 192 M CA -0.466 54.521 55.300 -0.522 0.000 1.046 192 M CB 1.202 33.599 32.600 -0.338 0.000 1.648 192 M HN 0.041 nan 8.290 nan 0.000 0.452 193 F N 1.964 121.962 119.950 0.079 0.000 2.603 193 F HA 0.779 5.305 4.527 -0.002 0.000 0.317 193 F C -0.922 174.744 175.800 -0.223 0.000 1.066 193 F CA -1.090 56.910 58.000 -0.000 0.000 0.941 193 F CB 1.528 40.395 39.000 -0.222 0.000 1.291 193 F HN 0.356 nan 8.300 nan 0.000 0.472 194 L N 2.797 124.068 121.223 0.080 0.000 2.438 194 L HA 0.752 5.091 4.340 -0.002 0.000 0.270 194 L C -1.891 175.033 176.870 0.090 0.000 0.972 194 L CA -0.533 54.261 54.840 -0.077 0.000 0.831 194 L CB 1.333 43.453 42.059 0.102 0.000 1.273 194 L HN 0.705 nan 8.230 nan 0.000 0.405 195 W N 2.604 124.007 121.300 0.172 0.000 3.137 195 W HA 0.659 5.318 4.660 -0.002 0.000 0.324 195 W C -1.399 175.193 176.519 0.122 0.000 1.253 195 W CA -1.287 56.165 57.345 0.178 0.000 1.183 195 W CB 0.576 30.150 29.460 0.190 0.000 1.424 195 W HN 0.424 nan 8.180 nan 0.000 0.566 196 K N 1.218 121.889 120.400 0.453 0.000 2.270 196 K HA 0.474 4.793 4.320 -0.002 0.000 0.276 196 K C 1.116 177.935 176.600 0.366 0.000 1.023 196 K CA 0.306 56.783 56.287 0.317 0.000 0.955 196 K CB 1.519 34.143 32.500 0.207 0.000 0.975 196 K HN 0.635 nan 8.250 nan 0.000 0.471 197 A N 3.359 126.348 122.820 0.281 0.000 1.851 197 A HA -0.218 4.101 4.320 -0.002 0.000 0.216 197 A C 2.156 179.830 177.584 0.150 0.000 1.195 197 A CA 1.748 53.929 52.037 0.240 0.000 0.622 197 A CB -0.441 18.651 19.000 0.154 0.000 0.831 197 A HN 0.897 nan 8.150 nan 0.000 0.444 198 R N -0.294 120.270 120.500 0.107 0.000 2.083 198 R HA -0.233 4.106 4.340 -0.002 0.000 0.237 198 R C 2.225 178.555 176.300 0.050 0.000 1.137 198 R CA 2.090 58.229 56.100 0.066 0.000 0.951 198 R CB -0.311 30.025 30.300 0.060 0.000 0.851 198 R HN 0.718 nan 8.270 nan 0.000 0.434 199 E N -0.513 119.736 120.200 0.081 0.000 2.077 199 E HA -0.230 4.118 4.350 -0.002 0.000 0.193 199 E C 1.726 178.318 176.600 -0.013 0.000 0.989 199 E CA 1.503 57.935 56.400 0.054 0.000 0.800 199 E CB -0.318 29.450 29.700 0.113 0.000 0.746 199 E HN 0.415 nan 8.360 nan 0.000 0.452 200 F N 0.969 120.800 119.950 -0.199 0.000 2.134 200 F HA -0.114 4.412 4.527 -0.002 0.000 0.299 200 F C 1.853 177.468 175.800 -0.308 0.000 1.097 200 F CA 1.477 59.187 58.000 -0.482 0.000 1.264 200 F CB -0.168 38.099 39.000 -1.221 0.000 1.001 200 F HN 0.036 nan 8.300 nan 0.000 0.479 201 I N 0.385 120.813 120.570 -0.236 0.000 2.264 201 I HA -0.261 3.908 4.170 -0.002 0.000 0.248 201 I C 2.236 178.310 176.117 -0.072 0.000 1.111 201 I CA 1.313 62.520 61.300 -0.154 0.000 1.382 201 I CB -0.507 37.445 38.000 -0.080 0.000 1.060 201 I HN 0.188 nan 8.210 nan 0.000 0.418 202 E N 0.434 120.558 120.200 -0.126 0.000 2.107 202 E HA -0.235 4.114 4.350 -0.002 0.000 0.191 202 E C 1.973 178.423 176.600 -0.249 0.000 0.982 202 E CA 1.001 57.297 56.400 -0.174 0.000 0.809 202 E CB -0.151 29.483 29.700 -0.109 0.000 0.756 202 E HN 0.437 nan 8.360 nan 0.000 0.459 203 E N 0.549 120.580 120.200 -0.282 0.000 2.150 203 E HA -0.100 4.248 4.350 -0.002 0.000 0.193 203 E C 2.035 178.420 176.600 -0.359 0.000 0.985 203 E CA 0.522 56.740 56.400 -0.303 0.000 0.814 203 E CB 0.098 29.613 29.700 -0.308 0.000 0.752 203 E HN -0.009 nan 8.360 nan 0.000 0.466 204 V N 0.727 120.370 119.914 -0.452 0.000 2.453 204 V HA -0.213 3.906 4.120 -0.002 0.000 0.247 204 V C 2.314 178.262 176.094 -0.243 0.000 1.048 204 V CA 1.830 63.923 62.300 -0.346 0.000 1.049 204 V CB -0.474 31.188 31.823 -0.269 0.000 0.672 204 V HN 0.254 nan 8.190 nan 0.000 0.457 205 K N 0.234 120.433 120.400 -0.335 0.000 2.044 205 K HA -0.198 4.121 4.320 -0.002 0.000 0.210 205 K C 2.047 178.436 176.600 -0.351 0.000 1.049 205 K CA 2.029 57.951 56.287 -0.608 0.000 0.927 205 K CB -0.230 31.567 32.500 -1.172 0.000 0.713 205 K HN 0.320 nan 8.250 nan 0.000 0.443 206 V N 0.497 120.238 119.914 -0.288 0.000 2.283 206 V HA -0.277 3.842 4.120 -0.002 0.000 0.243 206 V C 2.528 178.527 176.094 -0.158 0.000 1.039 206 V CA 1.719 63.901 62.300 -0.198 0.000 1.016 206 V CB -0.339 31.382 31.823 -0.170 0.000 0.650 206 V HN 0.535 nan 8.190 nan 0.000 0.449 207 C N -0.892 118.304 119.300 -0.172 0.000 2.446 207 C HA -0.003 4.456 4.460 -0.002 0.000 0.277 207 C C 1.315 176.232 174.990 -0.121 0.000 1.275 207 C CA 0.406 59.339 59.018 -0.142 0.000 1.727 207 C CB -0.654 26.987 27.740 -0.164 0.000 2.010 207 C HN 0.528 nan 8.230 nan 0.000 0.486 208 E N -0.628 119.488 120.200 -0.140 0.000 3.074 208 E HA 0.157 4.506 4.350 -0.002 0.000 0.287 208 E C -2.098 174.436 176.600 -0.111 0.000 1.194 208 E CA -0.960 55.371 56.400 -0.114 0.000 0.836 208 E CB 1.244 30.878 29.700 -0.111 0.000 1.468 208 E HN 0.164 nan 8.360 nan 0.000 0.383 209 P HA -0.189 nan 4.420 nan 0.000 0.215 209 P C 1.661 178.936 177.300 -0.041 0.000 1.153 209 P CA 1.393 64.470 63.100 -0.038 0.000 0.853 209 P CB 0.176 31.853 31.700 -0.039 0.000 0.788 210 S N -0.472 115.189 115.700 -0.065 0.000 2.400 210 S HA -0.238 4.231 4.470 -0.002 0.000 0.234 210 S C 1.951 176.476 174.600 -0.126 0.000 1.049 210 S CA 1.547 59.700 58.200 -0.079 0.000 1.039 210 S CB -1.778 61.376 63.200 -0.076 0.000 0.856 210 S HN 0.106 nan 8.310 nan 0.000 0.465 211 I N -0.003 120.464 120.570 -0.172 0.000 2.162 211 I HA -0.091 4.078 4.170 -0.002 0.000 0.238 211 I C 2.520 178.363 176.117 -0.457 0.000 1.076 211 I CA 1.719 62.842 61.300 -0.294 0.000 1.353 211 I CB -0.660 37.150 38.000 -0.316 0.000 1.063 211 I HN 0.254 nan 8.210 nan 0.000 0.408 212 Y N 2.352 122.307 120.300 -0.575 0.000 2.040 212 Y HA -0.336 4.213 4.550 -0.002 0.000 0.275 212 Y C 2.621 178.346 175.900 -0.291 0.000 1.171 212 Y CA 1.925 59.685 58.100 -0.567 0.000 1.123 212 Y CB -0.229 38.069 38.460 -0.270 0.000 0.963 212 Y HN 0.121 nan 8.280 nan 0.000 0.493 213 E N 0.206 120.339 120.200 -0.112 0.000 2.118 213 E HA -0.198 4.151 4.350 -0.002 0.000 0.195 213 E C 1.577 178.068 176.600 -0.182 0.000 0.992 213 E CA 1.416 57.743 56.400 -0.122 0.000 0.804 213 E CB -0.424 29.275 29.700 -0.001 0.000 0.741 213 E HN 0.629 nan 8.360 nan 0.000 0.458 214 N N -0.301 118.296 118.700 -0.171 0.000 2.353 214 N HA 0.067 4.806 4.740 -0.002 0.000 0.185 214 N C 1.449 176.894 175.510 -0.108 0.000 1.098 214 N CA 0.228 53.207 53.050 -0.118 0.000 0.872 214 N CB 0.718 39.153 38.487 -0.087 0.000 0.970 214 N HN 0.168 nan 8.380 nan 0.000 0.467 215 L N 0.475 121.592 121.223 -0.177 0.000 2.749 215 L HA 0.139 4.478 4.340 -0.002 0.000 0.242 215 L C 2.060 178.945 176.870 0.025 0.000 1.103 215 L CA 0.036 54.840 54.840 -0.060 0.000 0.906 215 L CB 0.175 42.200 42.059 -0.056 0.000 1.228 215 L HN -0.015 nan 8.230 nan 0.000 0.517 216 K N -0.291 120.029 120.400 -0.134 0.000 2.173 216 K HA -0.195 4.124 4.320 -0.002 0.000 0.207 216 K C 0.319 176.897 176.600 -0.037 0.000 1.046 216 K CA 1.876 58.094 56.287 -0.115 0.000 0.929 216 K CB -0.211 31.963 32.500 -0.542 0.000 0.720 216 K HN 0.165 nan 8.250 nan 0.000 0.453 217 D N 0.949 121.321 120.400 -0.045 0.000 2.424 217 D HA 0.135 4.774 4.640 -0.002 0.000 0.220 217 D C -0.478 175.821 176.300 -0.001 0.000 1.150 217 D CA -0.113 53.875 54.000 -0.020 0.000 0.831 217 D CB 0.660 41.441 40.800 -0.031 0.000 0.981 217 D HN -0.028 nan 8.370 nan 0.000 0.500 218 V N 1.066 120.990 119.914 0.016 0.000 2.644 218 V HA 0.125 4.243 4.120 -0.002 0.000 0.295 218 V C 0.169 176.273 176.094 0.017 0.000 1.053 218 V CA -0.732 61.575 62.300 0.012 0.000 0.987 218 V CB 2.090 33.924 31.823 0.017 0.000 1.006 218 V HN -0.067 nan 8.190 nan 0.000 0.472 219 D N 5.554 125.956 120.400 0.003 0.000 2.411 219 D HA 0.312 4.951 4.640 -0.002 0.000 0.225 219 D C -1.667 174.631 176.300 -0.003 0.000 1.156 219 D CA -2.191 51.813 54.000 0.007 0.000 0.874 219 D CB 1.726 42.530 40.800 0.006 0.000 1.034 219 D HN 0.181 nan 8.370 nan 0.000 0.502 220 P HA -0.118 nan 4.420 nan 0.000 0.224 220 P C 0.797 178.101 177.300 0.006 0.000 1.142 220 P CA 0.860 63.958 63.100 -0.003 0.000 0.778 220 P CB 0.239 31.955 31.700 0.026 0.000 0.764 221 R N -2.467 118.045 120.500 0.020 0.000 2.282 221 R HA 0.148 4.487 4.340 -0.002 0.000 0.195 221 R C 0.475 176.805 176.300 0.051 0.000 0.909 221 R CA -0.000 56.123 56.100 0.038 0.000 1.039 221 R CB -0.435 29.884 30.300 0.032 0.000 1.015 221 R HN 0.230 nan 8.270 nan 0.000 0.513 222 N N 2.011 120.730 118.700 0.031 0.000 2.421 222 N HA -0.019 4.720 4.740 -0.002 0.000 0.260 222 N C 0.198 175.729 175.510 0.035 0.000 1.173 222 N CA 0.013 53.085 53.050 0.036 0.000 0.960 222 N CB 0.381 38.873 38.487 0.008 0.000 1.273 222 N HN 0.055 nan 8.380 nan 0.000 0.497 223 F N 3.089 123.006 119.950 -0.054 0.000 2.171 223 F HA -0.122 4.404 4.527 -0.002 0.000 0.300 223 F C 2.020 177.776 175.800 -0.073 0.000 1.090 223 F CA 1.382 59.336 58.000 -0.078 0.000 1.293 223 F CB 0.444 39.402 39.000 -0.070 0.000 1.013 223 F HN 0.407 nan 8.300 nan 0.000 0.486 224 E N 0.187 120.403 120.200 0.026 0.000 2.028 224 E HA -0.223 4.126 4.350 -0.002 0.000 0.191 224 E C 2.094 178.620 176.600 -0.124 0.000 0.988 224 E CA 1.326 57.701 56.400 -0.041 0.000 0.799 224 E CB -0.578 29.148 29.700 0.043 0.000 0.755 224 E HN 0.375 nan 8.360 nan 0.000 0.447 225 E N 0.988 121.137 120.200 -0.086 0.000 2.204 225 E HA -0.138 4.211 4.350 -0.002 0.000 0.195 225 E C 1.896 178.414 176.600 -0.136 0.000 0.990 225 E CA 0.329 56.679 56.400 -0.084 0.000 0.821 225 E CB -0.232 29.440 29.700 -0.046 0.000 0.750 225 E HN 0.096 nan 8.360 nan 0.000 0.477 226 L N 0.600 121.688 121.223 -0.225 0.000 2.156 226 L HA 0.002 4.341 4.340 -0.002 0.000 0.208 226 L C 2.129 178.739 176.870 -0.434 0.000 1.095 226 L CA 1.729 56.370 54.840 -0.332 0.000 0.770 226 L CB -0.518 41.293 42.059 -0.414 0.000 0.914 226 L HN 0.048 nan 8.230 nan 0.000 0.439 227 K N -0.161 119.926 120.400 -0.522 0.000 1.985 227 K HA -0.227 4.092 4.320 -0.002 0.000 0.210 227 K C 2.088 178.593 176.600 -0.158 0.000 1.047 227 K CA 1.900 57.932 56.287 -0.425 0.000 0.932 227 K CB -0.080 32.158 32.500 -0.437 0.000 0.716 227 K HN 0.251 nan 8.250 nan 0.000 0.439 228 K N 0.046 120.374 120.400 -0.120 0.000 2.147 228 K HA -0.100 4.219 4.320 -0.002 0.000 0.205 228 K C 2.067 178.655 176.600 -0.020 0.000 1.049 228 K CA 1.190 57.447 56.287 -0.050 0.000 0.936 228 K CB -0.104 32.370 32.500 -0.044 0.000 0.722 228 K HN 0.243 nan 8.250 nan 0.000 0.446 229 A N 0.397 123.205 122.820 -0.021 0.000 1.930 229 A HA -0.144 4.175 4.320 -0.002 0.000 0.217 229 A C 1.735 179.390 177.584 0.118 0.000 1.175 229 A CA 1.096 53.150 52.037 0.028 0.000 0.627 229 A CB -0.573 18.440 19.000 0.021 0.000 0.815 229 A HN 0.234 nan 8.150 nan 0.000 0.443 230 Y N 0.619 120.862 120.300 -0.096 0.000 2.421 230 Y HA -0.083 4.466 4.550 -0.002 0.000 0.292 230 Y C 2.233 178.098 175.900 -0.059 0.000 1.136 230 Y CA 1.013 59.066 58.100 -0.078 0.000 1.255 230 Y CB -0.474 37.928 38.460 -0.097 0.000 0.991 230 Y HN 0.505 nan 8.280 nan 0.000 0.552 231 E N -0.288 119.956 120.200 0.073 0.000 2.160 231 E HA -0.198 4.151 4.350 -0.002 0.000 0.195 231 E C 1.796 178.391 176.600 -0.008 0.000 0.991 231 E CA 1.128 57.541 56.400 0.022 0.000 0.810 231 E CB -0.044 29.663 29.700 0.012 0.000 0.742 231 E HN 0.379 nan 8.360 nan 0.000 0.466 232 K N 0.188 120.579 120.400 -0.015 0.000 2.400 232 K HA 0.093 4.412 4.320 -0.002 0.000 0.194 232 K C -0.035 176.526 176.600 -0.066 0.000 1.033 232 K CA 0.061 56.326 56.287 -0.035 0.000 1.021 232 K CB 0.858 33.339 32.500 -0.032 0.000 0.808 232 K HN -0.068 nan 8.250 nan 0.000 0.505 233 V N 3.951 123.806 119.914 -0.098 0.000 2.539 233 V HA 0.184 4.303 4.120 -0.002 0.000 0.292 233 V C -2.055 173.930 176.094 -0.181 0.000 1.045 233 V CA -1.950 60.248 62.300 -0.169 0.000 0.945 233 V CB 1.486 33.146 31.823 -0.271 0.000 0.993 233 V HN 0.094 nan 8.190 nan 0.000 0.464 234 P HA 0.192 nan 4.420 nan 0.000 0.278 234 P C -0.651 176.579 177.300 -0.117 0.000 1.266 234 P CA -0.480 62.555 63.100 -0.109 0.000 0.807 234 P CB 1.019 32.672 31.700 -0.077 0.000 1.094 235 S N 0.719 116.381 115.700 -0.064 0.000 2.411 235 S HA 0.580 5.049 4.470 -0.002 0.000 0.294 235 S C -0.267 174.339 174.600 0.009 0.000 1.115 235 S CA -0.504 57.681 58.200 -0.026 0.000 1.071 235 S CB -1.319 61.883 63.200 0.004 0.000 0.967 235 S HN 0.432 nan 8.310 nan 0.000 0.488 236 I N 3.663 124.256 120.570 0.038 0.000 2.785 236 I HA 0.356 4.525 4.170 -0.002 0.000 0.293 236 I C -0.257 175.947 176.117 0.146 0.000 1.446 236 I CA -0.289 61.066 61.300 0.092 0.000 1.028 236 I CB 2.038 40.070 38.000 0.054 0.000 1.349 236 I HN 0.642 nan 8.210 nan 0.000 0.438 237 S N 4.721 120.564 115.700 0.237 0.000 2.632 237 S HA 0.276 4.745 4.470 -0.002 0.000 0.267 237 S C 0.972 175.671 174.600 0.166 0.000 1.276 237 S CA -0.463 57.871 58.200 0.223 0.000 0.998 237 S CB 1.804 65.158 63.200 0.256 0.000 0.953 237 S HN 0.546 nan 8.310 nan 0.000 0.547 238 V N 1.843 121.841 119.914 0.139 0.000 2.392 238 V HA -0.194 3.925 4.120 -0.002 0.000 0.249 238 V C 1.869 177.923 176.094 -0.066 0.000 1.059 238 V CA 2.538 64.864 62.300 0.043 0.000 1.051 238 V CB -1.292 30.520 31.823 -0.019 0.000 0.658 238 V HN 0.931 nan 8.190 nan 0.000 0.455 239 D N -1.158 119.224 120.400 -0.030 0.000 2.078 239 D HA -0.205 4.433 4.640 -0.002 0.000 0.193 239 D C 2.016 178.230 176.300 -0.142 0.000 0.990 239 D CA 1.749 55.664 54.000 -0.140 0.000 0.827 239 D CB -0.377 40.484 40.800 0.102 0.000 0.975 239 D HN 0.493 nan 8.370 nan 0.000 0.451 240 Y N 1.005 121.350 120.300 0.074 0.000 2.114 240 Y HA -0.030 4.519 4.550 -0.002 0.000 0.284 240 Y C 2.555 178.452 175.900 -0.006 0.000 1.143 240 Y CA 0.977 59.115 58.100 0.063 0.000 1.135 240 Y CB -0.874 37.636 38.460 0.083 0.000 0.980 240 Y HN -0.038 nan 8.280 nan 0.000 0.499 241 A N -1.074 121.834 122.820 0.147 0.000 1.969 241 A HA -0.035 4.283 4.320 -0.002 0.000 0.218 241 A C 2.070 179.628 177.584 -0.042 0.000 1.169 241 A CA 2.291 54.353 52.037 0.042 0.000 0.635 241 A CB -0.637 18.382 19.000 0.030 0.000 0.810 241 A HN 0.272 nan 8.150 nan 0.000 0.445 242 V N -2.124 117.733 119.914 -0.095 0.000 3.141 242 V HA 0.008 4.127 4.120 -0.002 0.000 0.225 242 V C 2.211 178.172 176.094 -0.221 0.000 1.352 242 V CA 0.669 62.870 62.300 -0.164 0.000 1.316 242 V CB -0.407 31.296 31.823 -0.200 0.000 1.126 242 V HN 0.315 nan 8.190 nan 0.000 0.493 243 M N 0.504 119.885 119.600 -0.366 0.000 2.086 243 M HA -0.125 4.354 4.480 -0.002 0.000 0.261 243 M C 2.039 178.030 176.300 -0.515 0.000 1.067 243 M CA 1.695 56.624 55.300 -0.619 0.000 1.116 243 M CB -1.127 30.675 32.600 -1.331 0.000 1.348 243 M HN 0.414 nan 8.290 nan 0.000 0.407 244 E N 0.180 120.160 120.200 -0.366 0.000 2.160 244 E HA -0.202 4.147 4.350 -0.002 0.000 0.195 244 E C 1.971 178.575 176.600 0.007 0.000 0.991 244 E CA 1.158 57.563 56.400 0.007 0.000 0.810 244 E CB -0.009 29.783 29.700 0.152 0.000 0.742 244 E HN 0.533 nan 8.360 nan 0.000 0.466 245 K N 0.354 120.723 120.400 -0.051 0.000 2.202 245 K HA 0.053 4.371 4.320 -0.002 0.000 0.201 245 K C 1.127 177.693 176.600 -0.057 0.000 1.051 245 K CA 0.041 56.305 56.287 -0.038 0.000 0.977 245 K CB 0.248 32.717 32.500 -0.051 0.000 0.792 245 K HN -0.142 nan 8.250 nan 0.000 0.469 246 S N 1.161 116.806 115.700 -0.092 0.000 2.549 246 S HA 0.039 4.508 4.470 -0.002 0.000 0.283 246 S C 0.351 174.916 174.600 -0.059 0.000 1.320 246 S CA -0.181 57.966 58.200 -0.089 0.000 1.058 246 S CB 0.556 63.689 63.200 -0.113 0.000 0.882 246 S HN 0.114 nan 8.310 nan 0.000 0.498 247 K N 2.995 123.364 120.400 -0.051 0.000 2.387 247 K HA 0.205 4.523 4.320 -0.002 0.000 0.198 247 K C 0.464 177.038 176.600 -0.044 0.000 1.022 247 K CA 0.192 56.456 56.287 -0.039 0.000 1.128 247 K CB 0.315 32.795 32.500 -0.034 0.000 0.853 247 K HN 0.465 nan 8.250 nan 0.000 0.523 248 K N 1.079 121.449 120.400 -0.049 0.000 2.726 248 K HA 0.184 4.502 4.320 -0.002 0.000 0.209 248 K C -0.776 175.777 176.600 -0.078 0.000 1.082 248 K CA -0.209 56.047 56.287 -0.051 0.000 1.081 248 K CB 1.099 33.584 32.500 -0.024 0.000 0.830 248 K HN -0.123 nan 8.250 nan 0.000 0.470 249 V N 2.084 121.947 119.914 -0.085 0.000 2.607 249 V HA 0.285 4.404 4.120 -0.002 0.000 0.289 249 V C 0.408 176.373 176.094 -0.214 0.000 1.053 249 V CA -0.500 61.738 62.300 -0.103 0.000 0.996 249 V CB 0.976 32.783 31.823 -0.025 0.000 0.995 249 V HN 0.280 nan 8.190 nan 0.000 0.476 250 R N 2.511 122.780 120.500 -0.385 0.000 2.854 250 R HA 0.795 5.133 4.340 -0.002 0.000 0.271 250 R C -1.291 174.774 176.300 -0.391 0.000 0.996 250 R CA -0.803 54.939 56.100 -0.597 0.000 0.961 250 R CB 2.281 31.652 30.300 -1.548 0.000 1.182 250 R HN 0.463 nan 8.270 nan 0.000 0.479 251 V N 1.632 121.391 119.914 -0.258 0.000 2.686 251 V HA 0.446 4.565 4.120 -0.002 0.000 0.306 251 V C -0.922 175.123 176.094 -0.082 0.000 1.065 251 V CA -0.713 61.493 62.300 -0.156 0.000 0.894 251 V CB 2.309 34.054 31.823 -0.129 0.000 1.004 251 V HN 0.451 nan 8.190 nan 0.000 0.424 252 V N 6.059 125.908 119.914 -0.109 0.000 2.612 252 V HA 0.493 4.612 4.120 -0.002 0.000 0.301 252 V C 0.046 176.078 176.094 -0.103 0.000 1.046 252 V CA -0.818 61.441 62.300 -0.068 0.000 0.946 252 V CB 1.869 33.638 31.823 -0.091 0.000 1.003 252 V HN 0.918 nan 8.190 nan 0.000 0.459 253 K N 3.300 123.652 120.400 -0.080 0.000 2.276 253 K HA 0.604 4.923 4.320 -0.002 0.000 0.285 253 K C 0.023 176.520 176.600 -0.171 0.000 1.062 253 K CA -0.391 55.814 56.287 -0.137 0.000 0.918 253 K CB 0.953 33.376 32.500 -0.129 0.000 1.055 253 K HN 0.854 nan 8.250 nan 0.000 0.477 254 A N 4.121 126.761 122.820 -0.300 0.000 2.484 254 A HA 0.022 4.341 4.320 -0.002 0.000 0.268 254 A C 0.009 177.227 177.584 -0.610 0.000 1.114 254 A CA -0.147 51.501 52.037 -0.649 0.000 0.780 254 A CB 0.057 18.364 19.000 -1.154 0.000 1.061 254 A HN 0.880 nan 8.150 nan 0.000 0.505 255 D N 2.623 122.782 120.400 -0.402 0.000 2.870 255 D HA 0.343 4.982 4.640 -0.002 0.000 0.241 255 D C -0.860 175.413 176.300 -0.046 0.000 1.234 255 D CA 0.343 54.238 54.000 -0.175 0.000 0.844 255 D CB -0.668 40.117 40.800 -0.025 0.000 1.051 255 D HN 0.388 nan 8.370 nan 0.000 0.469 256 F N -1.819 118.147 119.950 0.027 0.000 2.619 256 F HA 0.500 5.026 4.527 -0.002 0.000 0.308 256 F C -0.115 175.725 175.800 0.067 0.000 1.097 256 F CA -1.477 56.550 58.000 0.044 0.000 0.953 256 F CB 0.594 39.635 39.000 0.068 0.000 1.287 256 F HN -0.338 nan 8.300 nan 0.000 0.446 257 E N 1.666 122.042 120.200 0.294 0.000 2.376 257 E HA 0.170 4.519 4.350 -0.002 0.000 0.266 257 E C -1.581 175.226 176.600 0.345 0.000 1.009 257 E CA 0.209 56.738 56.400 0.216 0.000 0.902 257 E CB 1.037 30.786 29.700 0.082 0.000 0.972 257 E HN 0.710 nan 8.360 nan 0.000 0.439 258 W N 2.626 123.976 121.300 0.084 0.000 3.032 258 W HA 0.430 5.089 4.660 -0.001 0.000 0.335 258 W C -1.312 175.180 176.519 -0.045 0.000 1.154 258 W CA -0.544 56.830 57.345 0.049 0.000 1.204 258 W CB 1.773 31.297 29.460 0.107 0.000 1.416 258 W HN 0.337 nan 8.180 nan 0.000 0.521 259 S N 3.839 118.858 115.700 -1.135 0.000 2.546 259 S HA 0.265 4.734 4.470 -0.002 0.000 0.272 259 S C -1.809 171.917 174.600 -1.456 0.000 1.140 259 S CA -0.639 56.812 58.200 -1.248 0.000 0.920 259 S CB 1.257 64.151 63.200 -0.510 0.000 1.083 259 S HN 0.519 nan 8.310 nan 0.000 0.476 260 D N 3.466 123.058 120.400 -1.346 0.000 2.295 260 D HA 0.257 4.896 4.640 -0.002 0.000 0.248 260 D C -0.206 176.004 176.300 -0.149 0.000 1.154 260 D CA -0.240 53.459 54.000 -0.502 0.000 0.857 260 D CB 0.512 41.216 40.800 -0.160 0.000 1.117 260 D HN 0.569 nan 8.370 nan 0.000 0.468 261 L N 4.465 125.665 121.223 -0.038 0.000 2.395 261 L HA 0.303 4.642 4.340 -0.002 0.000 0.268 261 L C 1.707 178.706 176.870 0.215 0.000 1.223 261 L CA -0.340 54.532 54.840 0.053 0.000 1.093 261 L CB 0.443 42.469 42.059 -0.055 0.000 1.349 261 L HN 0.632 nan 8.230 nan 0.000 0.427 262 G N 2.101 111.005 108.800 0.172 0.000 2.441 262 G HA2 -0.037 3.922 3.960 -0.002 0.000 0.212 262 G HA3 -0.037 3.922 3.960 -0.002 0.000 0.212 262 G C 0.491 175.370 174.900 -0.034 0.000 1.164 262 G CA 0.471 45.637 45.100 0.109 0.000 0.811 262 G HN 0.654 nan 8.290 nan 0.000 0.535 263 N N -2.893 115.696 118.700 -0.184 0.000 3.449 263 N HA 0.153 4.891 4.740 -0.002 0.000 0.312 263 N C 0.018 175.196 175.510 -0.553 0.000 1.582 263 N CA -0.930 51.710 53.050 -0.683 0.000 0.850 263 N CB 0.071 38.362 38.487 -0.326 0.000 1.822 263 N HN -0.010 nan 8.380 nan 0.000 0.577 264 W N 0.109 121.166 121.300 -0.404 0.000 2.402 264 W HA -0.053 4.607 4.660 -0.000 0.000 0.286 264 W C 2.423 178.839 176.519 -0.172 0.000 1.221 264 W CA 1.709 58.971 57.345 -0.138 0.000 1.257 264 W CB -0.106 29.331 29.460 -0.038 0.000 1.120 264 W HN 0.679 nan 8.180 nan 0.000 0.551 265 S N -0.766 114.972 115.700 0.062 0.000 2.368 265 S HA -0.221 4.248 4.470 -0.002 0.000 0.225 265 S C 1.865 176.412 174.600 -0.088 0.000 1.030 265 S CA 1.574 59.747 58.200 -0.046 0.000 0.999 265 S CB -0.996 62.198 63.200 -0.011 0.000 0.844 265 S HN 0.125 nan 8.310 nan 0.000 0.459 266 S N 1.634 117.315 115.700 -0.032 0.000 2.378 266 S HA -0.135 4.334 4.470 -0.002 0.000 0.229 266 S C 1.949 176.551 174.600 0.004 0.000 1.052 266 S CA 1.705 59.901 58.200 -0.007 0.000 1.084 266 S CB -0.914 62.312 63.200 0.043 0.000 0.950 266 S HN 0.480 nan 8.310 nan 0.000 0.440 267 V N 2.198 122.147 119.914 0.059 0.000 2.392 267 V HA -0.159 3.960 4.120 -0.002 0.000 0.249 267 V C 2.613 178.634 176.094 -0.122 0.000 1.059 267 V CA 1.684 64.044 62.300 0.100 0.000 1.051 267 V CB -0.712 31.260 31.823 0.249 0.000 0.658 267 V HN 0.364 nan 8.190 nan 0.000 0.455 268 R N 0.228 120.422 120.500 -0.509 0.000 2.092 268 R HA -0.136 4.203 4.340 -0.002 0.000 0.231 268 R C 2.175 178.288 176.300 -0.312 0.000 1.119 268 R CA 1.369 57.048 56.100 -0.701 0.000 0.970 268 R CB -0.354 29.397 30.300 -0.915 0.000 0.864 268 R HN 0.492 nan 8.270 nan 0.000 0.440 269 E N 0.598 120.670 120.200 -0.213 0.000 2.130 269 E HA -0.193 4.156 4.350 -0.002 0.000 0.196 269 E C 2.074 178.628 176.600 -0.077 0.000 0.998 269 E CA 1.300 57.623 56.400 -0.129 0.000 0.806 269 E CB -0.185 29.479 29.700 -0.060 0.000 0.738 269 E HN 0.432 nan 8.360 nan 0.000 0.459 270 I N 0.549 121.097 120.570 -0.036 0.000 2.277 270 I HA -0.190 3.979 4.170 -0.002 0.000 0.243 270 I C 2.102 178.235 176.117 0.027 0.000 1.094 270 I CA 1.046 62.340 61.300 -0.010 0.000 1.393 270 I CB -0.044 37.967 38.000 0.017 0.000 1.078 270 I HN -0.010 nan 8.210 nan 0.000 0.417 271 E N 0.463 120.717 120.200 0.091 0.000 2.340 271 E HA 0.211 4.560 4.350 -0.002 0.000 0.194 271 E C 0.759 177.432 176.600 0.120 0.000 0.996 271 E CA 0.411 56.906 56.400 0.159 0.000 0.869 271 E CB 0.348 30.238 29.700 0.317 0.000 0.835 271 E HN 0.463 nan 8.360 nan 0.000 0.493 272 G N 0.869 109.690 108.800 0.035 0.000 2.712 272 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.686 272 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.686 272 G C -0.733 174.243 174.900 0.127 0.000 1.321 272 G CA -0.826 44.267 45.100 -0.011 0.000 0.813 272 G HN 0.076 nan 8.290 nan 0.000 0.599 273 Y N 0.320 120.741 120.300 0.202 0.000 2.652 273 Y HA 0.345 4.894 4.550 -0.002 0.000 0.344 273 Y C 1.953 177.956 175.900 0.172 0.000 1.254 273 Y CA 0.912 59.149 58.100 0.229 0.000 1.480 273 Y CB 0.345 38.889 38.460 0.139 0.000 1.345 273 Y HN 0.602 nan 8.280 nan 0.000 0.617 274 T N 3.024 117.759 114.554 0.302 0.000 2.889 274 T HA 0.259 4.608 4.350 -0.002 0.000 0.291 274 T C -0.175 174.579 174.700 0.091 0.000 0.995 274 T CA -0.809 61.358 62.100 0.111 0.000 1.092 274 T CB 0.470 69.319 68.868 -0.031 0.000 0.954 274 T HN 0.461 nan 8.240 nan 0.000 0.506 275 E N 1.232 121.467 120.200 0.058 0.000 2.227 275 E HA 0.220 4.569 4.350 -0.002 0.000 0.268 275 E C -0.156 176.454 176.600 0.016 0.000 0.990 275 E CA -0.754 55.672 56.400 0.042 0.000 0.856 275 E CB 1.155 30.882 29.700 0.044 0.000 1.159 275 E HN 0.564 nan 8.360 nan 0.000 0.401 276 E N 0.924 121.131 120.200 0.011 0.000 2.414 276 E HA 0.073 4.422 4.350 -0.002 0.000 0.263 276 E C -0.438 176.162 176.600 0.000 0.000 1.000 276 E CA 0.193 56.593 56.400 0.001 0.000 0.914 276 E CB 0.803 30.504 29.700 0.001 0.000 0.948 276 E HN 0.439 nan 8.360 nan 0.000 0.444 277 S N 1.398 117.094 115.700 -0.006 0.000 2.794 277 S HA 0.216 4.685 4.470 -0.002 0.000 0.299 277 S C 0.189 174.784 174.600 -0.008 0.000 1.179 277 S CA -0.883 57.314 58.200 -0.006 0.000 0.838 277 S CB 0.978 64.173 63.200 -0.009 0.000 1.206 277 S HN 0.355 nan 8.310 nan 0.000 0.523 278 D N 0.593 120.989 120.400 -0.007 0.000 2.265 278 D HA -0.015 4.623 4.640 -0.002 0.000 0.208 278 D C 0.932 177.225 176.300 -0.012 0.000 0.977 278 D CA 1.157 55.153 54.000 -0.008 0.000 0.871 278 D CB -0.031 40.766 40.800 -0.006 0.000 0.925 278 D HN 0.675 nan 8.370 nan 0.000 0.485 279 E N -0.383 119.807 120.200 -0.015 0.000 2.526 279 E HA 0.145 4.494 4.350 -0.002 0.000 0.208 279 E C -0.601 175.983 176.600 -0.028 0.000 0.997 279 E CA 0.011 56.398 56.400 -0.020 0.000 0.961 279 E CB 1.604 31.292 29.700 -0.019 0.000 1.030 279 E HN -0.070 nan 8.360 nan 0.000 0.483 280 V N 2.180 122.078 119.914 -0.027 0.000 2.488 280 V HA 0.325 4.444 4.120 -0.002 0.000 0.293 280 V C -0.870 175.210 176.094 -0.023 0.000 1.027 280 V CA -0.661 61.620 62.300 -0.032 0.000 0.862 280 V CB 1.397 33.195 31.823 -0.042 0.000 1.008 280 V HN 0.056 nan 8.190 nan 0.000 0.428 281 I N 6.238 126.795 120.570 -0.022 0.000 2.389 281 I HA 0.529 4.698 4.170 -0.002 0.000 0.288 281 I C -0.422 175.685 176.117 -0.017 0.000 0.999 281 I CA -0.165 61.125 61.300 -0.017 0.000 1.129 281 I CB 1.667 39.658 38.000 -0.015 0.000 1.288 281 I HN 0.366 nan 8.210 nan 0.000 0.444 282 L N 6.827 128.042 121.223 -0.014 0.000 2.343 282 L HA 0.678 5.017 4.340 -0.002 0.000 0.278 282 L C -0.913 175.949 176.870 -0.013 0.000 0.996 282 L CA -0.788 54.043 54.840 -0.014 0.000 0.831 282 L CB 1.642 43.693 42.059 -0.014 0.000 1.232 282 L HN 0.215 nan 8.230 nan 0.000 0.413 283 V N 1.960 121.866 119.914 -0.014 0.000 2.448 283 V HA 0.282 4.401 4.120 -0.002 0.000 0.295 283 V C -0.248 175.837 176.094 -0.014 0.000 1.025 283 V CA -0.603 61.690 62.300 -0.012 0.000 0.859 283 V CB 1.576 33.392 31.823 -0.011 0.000 0.988 283 V HN 0.804 nan 8.190 nan 0.000 0.431 284 D N 2.817 123.209 120.400 -0.014 0.000 2.702 284 D HA -0.161 4.478 4.640 -0.002 0.000 0.233 284 D C 0.158 176.445 176.300 -0.021 0.000 1.164 284 D CA 1.191 55.182 54.000 -0.016 0.000 0.638 284 D CB -0.617 40.175 40.800 -0.013 0.000 1.041 284 D HN 0.563 nan 8.370 nan 0.000 0.422 285 S N 0.243 115.928 115.700 -0.025 0.000 2.619 285 S HA 0.475 4.944 4.470 -0.002 0.000 0.280 285 S C -0.678 173.893 174.600 -0.048 0.000 1.150 285 S CA -0.906 57.275 58.200 -0.033 0.000 0.978 285 S CB 2.626 65.810 63.200 -0.026 0.000 1.041 285 S HN 0.022 nan 8.310 nan 0.000 0.485 286 D N 1.032 121.387 120.400 -0.075 0.000 2.490 286 D HA 0.501 5.140 4.640 -0.002 0.000 0.232 286 D C -0.540 175.623 176.300 -0.229 0.000 1.053 286 D CA -0.614 53.312 54.000 -0.123 0.000 0.914 286 D CB 1.009 41.744 40.800 -0.109 0.000 1.431 286 D HN 0.439 nan 8.370 nan 0.000 0.483 287 R N -0.466 119.771 120.500 -0.438 0.000 3.059 287 R HA -0.108 4.230 4.340 -0.002 0.000 0.251 287 R C -1.203 174.789 176.300 -0.513 0.000 0.886 287 R CA 0.180 55.621 56.100 -1.097 0.000 0.634 287 R CB -1.634 28.038 30.300 -1.046 0.000 1.282 287 R HN 0.098 nan 8.270 nan 0.000 0.487 288 V N 2.590 122.427 119.914 -0.127 0.000 2.531 288 V HA 0.494 4.613 4.120 -0.002 0.000 0.301 288 V C -0.542 175.723 176.094 0.285 0.000 1.034 288 V CA -0.685 61.668 62.300 0.090 0.000 0.865 288 V CB 1.805 33.639 31.823 0.017 0.000 0.995 288 V HN 0.299 nan 8.190 nan 0.000 0.424 289 F N 6.173 126.207 119.950 0.141 0.000 2.403 289 F HA 0.780 5.307 4.527 -0.000 0.000 0.355 289 F C -0.692 175.115 175.800 0.010 0.000 1.119 289 F CA -0.452 57.620 58.000 0.120 0.000 1.007 289 F CB 1.409 40.498 39.000 0.148 0.000 1.194 289 F HN 0.243 nan 8.300 nan 0.000 0.443 290 V N 6.231 125.815 119.914 -0.550 0.000 2.638 290 V HA 0.463 4.582 4.120 -0.002 0.000 0.306 290 V C -0.919 174.882 176.094 -0.489 0.000 1.052 290 V CA -1.003 61.055 62.300 -0.404 0.000 0.885 290 V CB 2.081 33.786 31.823 -0.196 0.000 0.999 290 V HN 0.472 nan 8.190 nan 0.000 0.424 291 K N 3.260 123.417 120.400 -0.405 0.000 2.425 291 K HA 0.486 4.804 4.320 -0.002 0.000 0.259 291 K C 0.125 176.611 176.600 -0.190 0.000 0.978 291 K CA -0.351 55.752 56.287 -0.308 0.000 0.883 291 K CB 2.042 34.350 32.500 -0.319 0.000 1.110 291 K HN 0.936 nan 8.250 nan 0.000 0.436 292 T N -0.815 113.661 114.554 -0.129 0.000 2.816 292 T HA 0.287 4.635 4.350 -0.002 0.000 0.282 292 T C 0.461 175.162 174.700 0.002 0.000 0.993 292 T CA 0.071 62.136 62.100 -0.058 0.000 0.994 292 T CB 1.628 70.472 68.868 -0.040 0.000 1.025 292 T HN 0.614 nan 8.240 nan 0.000 0.529 293 H N 0.392 119.418 119.070 -0.075 0.000 4.914 293 H HA 0.290 4.845 4.556 -0.002 0.000 0.268 293 H C 1.769 177.070 175.328 -0.045 0.000 1.306 293 H CA 0.336 56.349 56.048 -0.059 0.000 0.504 293 H CB -0.147 29.577 29.762 -0.063 0.000 1.445 293 H HN 0.616 nan 8.280 nan 0.000 0.482 294 N N 1.561 120.219 118.700 -0.070 0.000 2.094 294 N HA -0.137 4.602 4.740 -0.002 0.000 0.191 294 N C 0.318 175.800 175.510 -0.046 0.000 1.023 294 N CA 1.467 54.441 53.050 -0.126 0.000 0.857 294 N CB 0.030 38.349 38.487 -0.279 0.000 1.013 294 N HN 0.556 nan 8.380 nan 0.000 0.426 295 K N -0.631 119.745 120.400 -0.040 0.000 2.400 295 K HA 0.601 4.920 4.320 -0.002 0.000 0.246 295 K C -3.167 173.419 176.600 -0.023 0.000 0.995 295 K CA -2.102 54.165 56.287 -0.034 0.000 0.840 295 K CB 1.963 34.436 32.500 -0.045 0.000 1.293 295 K HN -0.188 nan 8.250 nan 0.000 0.445 296 P HA 0.248 nan 4.420 nan 0.000 0.272 296 P C -0.781 176.502 177.300 -0.028 0.000 1.223 296 P CA -0.239 62.846 63.100 -0.024 0.000 0.784 296 P CB 0.473 32.160 31.700 -0.021 0.000 0.923 297 I N 0.588 121.139 120.570 -0.032 0.000 2.545 297 I HA 0.600 4.768 4.170 -0.002 0.000 0.292 297 I C -0.370 175.728 176.117 -0.031 0.000 1.040 297 I CA -0.916 60.363 61.300 -0.035 0.000 1.068 297 I CB 2.159 40.130 38.000 -0.048 0.000 1.251 297 I HN 0.279 nan 8.210 nan 0.000 0.424 298 A N 6.012 128.816 122.820 -0.026 0.000 2.330 298 A HA 0.802 5.121 4.320 -0.002 0.000 0.313 298 A C -0.997 176.574 177.584 -0.022 0.000 1.124 298 A CA -0.518 51.506 52.037 -0.022 0.000 0.774 298 A CB 1.321 20.310 19.000 -0.018 0.000 1.198 298 A HN 0.411 nan 8.150 nan 0.000 0.465 299 V N 3.260 123.162 119.914 -0.021 0.000 2.357 299 V HA 0.488 4.607 4.120 -0.002 0.000 0.284 299 V C -0.444 175.640 176.094 -0.017 0.000 1.018 299 V CA -0.467 61.822 62.300 -0.019 0.000 0.841 299 V CB 1.302 33.114 31.823 -0.019 0.000 0.991 299 V HN 0.632 nan 8.190 nan 0.000 0.437 300 V N 3.383 123.287 119.914 -0.016 0.000 2.444 300 V HA 0.758 4.876 4.120 -0.002 0.000 0.294 300 V C 0.930 177.016 176.094 -0.014 0.000 1.022 300 V CA 0.201 62.493 62.300 -0.014 0.000 0.850 300 V CB 1.128 32.943 31.823 -0.013 0.000 0.992 300 V HN 1.142 nan 8.190 nan 0.000 0.426 301 G N 4.502 113.293 108.800 -0.014 0.000 2.176 301 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.252 301 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.252 301 G C -0.417 174.475 174.900 -0.014 0.000 1.024 301 G CA 0.549 45.641 45.100 -0.014 0.000 0.755 301 G HN 0.592 nan 8.290 nan 0.000 0.507 302 L N -0.348 120.865 121.223 -0.016 0.000 2.409 302 L HA 0.780 5.118 4.340 -0.002 0.000 0.262 302 L C -0.113 176.745 176.870 -0.021 0.000 0.992 302 L CA -0.874 53.957 54.840 -0.015 0.000 0.817 302 L CB 2.515 44.566 42.059 -0.012 0.000 1.350 302 L HN 0.126 nan 8.230 nan 0.000 0.411 303 S N -0.173 115.515 115.700 -0.020 0.000 2.595 303 S HA 0.423 4.891 4.470 -0.002 0.000 0.281 303 S C -1.183 173.407 174.600 -0.017 0.000 1.117 303 S CA -0.675 57.502 58.200 -0.038 0.000 0.873 303 S CB 1.991 65.162 63.200 -0.048 0.000 1.108 303 S HN 0.763 nan 8.310 nan 0.000 0.477 304 D N 0.354 120.733 120.400 -0.036 0.000 2.699 304 D HA -0.120 4.519 4.640 -0.002 0.000 0.239 304 D C -0.849 175.502 176.300 0.084 0.000 1.136 304 D CA 0.633 54.654 54.000 0.036 0.000 0.668 304 D CB -1.235 39.596 40.800 0.050 0.000 1.060 304 D HN 0.208 nan 8.370 nan 0.000 0.429 305 V N 0.605 120.569 119.914 0.083 0.000 2.769 305 V HA 0.582 4.701 4.120 -0.002 0.000 0.312 305 V C 0.582 176.756 176.094 0.134 0.000 1.061 305 V CA -0.785 61.568 62.300 0.087 0.000 0.931 305 V CB 2.637 34.484 31.823 0.040 0.000 1.010 305 V HN 0.078 nan 8.190 nan 0.000 0.433 306 I N 3.691 124.335 120.570 0.122 0.000 2.433 306 I HA 0.592 4.761 4.170 -0.002 0.000 0.292 306 I C -1.005 175.123 176.117 0.019 0.000 1.001 306 I CA -0.768 60.617 61.300 0.142 0.000 1.119 306 I CB 2.059 40.151 38.000 0.154 0.000 1.289 306 I HN 0.240 nan 8.210 nan 0.000 0.438 307 V N 6.929 126.814 119.914 -0.049 0.000 2.483 307 V HA 0.517 4.636 4.120 -0.002 0.000 0.297 307 V C -0.419 175.537 176.094 -0.230 0.000 1.027 307 V CA -0.538 61.694 62.300 -0.114 0.000 0.855 307 V CB 2.043 33.816 31.823 -0.084 0.000 0.995 307 V HN 0.400 nan 8.190 nan 0.000 0.424 308 I N 3.431 123.840 120.570 -0.269 0.000 2.498 308 I HA 0.525 4.694 4.170 -0.002 0.000 0.290 308 I C -1.008 174.964 176.117 -0.241 0.000 1.032 308 I CA -0.434 60.652 61.300 -0.357 0.000 1.073 308 I CB 1.998 39.628 38.000 -0.617 0.000 1.251 308 I HN 0.648 nan 8.210 nan 0.000 0.426 309 D N 4.837 125.123 120.400 -0.189 0.000 2.440 309 D HA 0.462 5.101 4.640 -0.002 0.000 0.252 309 D C -0.247 176.013 176.300 -0.066 0.000 1.180 309 D CA -0.037 53.897 54.000 -0.109 0.000 0.894 309 D CB 1.270 42.040 40.800 -0.051 0.000 1.111 309 D HN 0.704 nan 8.370 nan 0.000 0.544 310 T N 0.423 114.919 114.554 -0.098 0.000 2.905 310 T HA 0.583 4.931 4.350 -0.002 0.000 0.283 310 T C -1.878 172.863 174.700 0.069 0.000 1.031 310 T CA -1.706 60.376 62.100 -0.031 0.000 1.002 310 T CB 1.521 70.306 68.868 -0.138 0.000 1.200 310 T HN -0.069 nan 8.240 nan 0.000 0.560 311 P HA 0.043 nan 4.420 nan 0.000 0.222 311 P C 1.197 178.514 177.300 0.029 0.000 1.147 311 P CA 0.629 63.778 63.100 0.081 0.000 0.790 311 P CB -0.033 31.727 31.700 0.100 0.000 0.780 312 N N -0.626 118.058 118.700 -0.025 0.000 2.270 312 N HA 0.016 4.754 4.740 -0.002 0.000 0.181 312 N C 1.272 176.767 175.510 -0.026 0.000 1.016 312 N CA 1.545 54.585 53.050 -0.017 0.000 0.870 312 N CB -0.002 38.422 38.487 -0.104 0.000 0.979 312 N HN 0.206 nan 8.380 nan 0.000 0.431 313 G N -0.367 108.320 108.800 -0.189 0.000 2.327 313 G HA2 0.351 4.310 3.960 -0.002 0.000 0.291 313 G HA3 0.351 4.310 3.960 -0.002 0.000 0.291 313 G C -1.883 172.870 174.900 -0.244 0.000 1.290 313 G CA -0.819 44.209 45.100 -0.119 0.000 0.857 313 G HN -0.011 nan 8.290 nan 0.000 0.520 314 I N 1.013 121.565 120.570 -0.030 0.000 2.466 314 I HA 0.475 4.644 4.170 -0.002 0.000 0.289 314 I C -0.482 175.718 176.117 0.139 0.000 1.026 314 I CA -0.793 60.498 61.300 -0.016 0.000 1.078 314 I CB 1.982 39.995 38.000 0.023 0.000 1.249 314 I HN 0.390 nan 8.210 nan 0.000 0.429 315 L N 7.761 129.021 121.223 0.061 0.000 2.296 315 L HA 0.625 4.964 4.340 -0.002 0.000 0.286 315 L C -1.080 175.821 176.870 0.053 0.000 1.023 315 L CA -0.526 54.423 54.840 0.182 0.000 0.812 315 L CB 1.510 43.670 42.059 0.169 0.000 1.223 315 L HN 0.597 nan 8.230 nan 0.000 0.421 316 I N 5.406 126.020 120.570 0.073 0.000 2.448 316 I HA 0.274 4.443 4.170 -0.002 0.000 0.281 316 I C -0.679 175.460 176.117 0.037 0.000 1.027 316 I CA -0.291 61.026 61.300 0.029 0.000 1.111 316 I CB 1.763 39.773 38.000 0.017 0.000 1.236 316 I HN 0.517 nan 8.210 nan 0.000 0.452 317 C N 6.376 125.702 119.300 0.043 0.000 2.482 317 C HA 0.535 4.994 4.460 -0.002 0.000 0.317 317 C C -0.064 174.970 174.990 0.074 0.000 1.197 317 C CA -0.837 58.220 59.018 0.065 0.000 1.432 317 C CB 1.315 29.125 27.740 0.116 0.000 2.062 317 C HN 0.764 nan 8.230 nan 0.000 0.471 318 K N 3.612 124.045 120.400 0.056 0.000 2.350 318 K HA 0.186 4.505 4.320 -0.002 0.000 0.279 318 K C 1.309 178.031 176.600 0.204 0.000 1.027 318 K CA 0.595 56.945 56.287 0.105 0.000 0.969 318 K CB 0.546 33.071 32.500 0.043 0.000 0.954 318 K HN 0.783 nan 8.250 nan 0.000 0.474 319 E N 2.571 122.879 120.200 0.180 0.000 2.070 319 E HA -0.233 4.116 4.350 -0.002 0.000 0.197 319 E C 1.046 177.737 176.600 0.150 0.000 1.004 319 E CA 1.732 58.229 56.400 0.163 0.000 0.805 319 E CB 0.115 29.907 29.700 0.153 0.000 0.744 319 E HN 0.789 nan 8.360 nan 0.000 0.451 320 E N 0.085 120.382 120.200 0.163 0.000 2.510 320 E HA -0.184 4.164 4.350 -0.002 0.000 0.202 320 E C 0.559 177.108 176.600 -0.086 0.000 1.072 320 E CA 0.904 57.319 56.400 0.024 0.000 0.883 320 E CB -0.202 29.472 29.700 -0.044 0.000 0.818 320 E HN 0.444 nan 8.360 nan 0.000 0.548 321 Y N -0.303 120.014 120.300 0.028 0.000 2.612 321 Y HA 0.477 5.026 4.550 -0.002 0.000 0.250 321 Y C 2.101 178.022 175.900 0.034 0.000 1.175 321 Y CA -0.067 58.049 58.100 0.026 0.000 1.205 321 Y CB 0.516 38.994 38.460 0.029 0.000 1.201 321 Y HN 0.121 nan 8.280 nan 0.000 0.532 322 A N 0.001 122.911 122.820 0.151 0.000 2.032 322 A HA -0.261 4.057 4.320 -0.002 0.000 0.221 322 A C 2.047 179.657 177.584 0.045 0.000 1.165 322 A CA 1.781 53.886 52.037 0.113 0.000 0.645 322 A CB -0.291 18.758 19.000 0.082 0.000 0.807 322 A HN 0.528 nan 8.150 nan 0.000 0.453 323 Q N -0.913 118.894 119.800 0.012 0.000 2.297 323 Q HA -0.043 4.296 4.340 -0.002 0.000 0.204 323 Q C 1.418 177.430 176.000 0.021 0.000 0.962 323 Q CA 1.018 56.811 55.803 -0.017 0.000 0.879 323 Q CB -0.024 28.691 28.738 -0.038 0.000 0.947 323 Q HN 0.632 nan 8.270 nan 0.000 0.462 324 K N -0.086 120.355 120.400 0.068 0.000 2.487 324 K HA 0.025 4.344 4.320 -0.002 0.000 0.192 324 K C 1.492 178.144 176.600 0.087 0.000 1.027 324 K CA 0.000 56.339 56.287 0.086 0.000 1.054 324 K CB 0.457 33.041 32.500 0.141 0.000 0.824 324 K HN -0.006 nan 8.250 nan 0.000 0.510 325 V N 1.277 121.250 119.914 0.099 0.000 2.720 325 V HA -0.232 3.886 4.120 -0.002 0.000 0.256 325 V C 2.283 178.433 176.094 0.092 0.000 1.082 325 V CA 1.466 63.841 62.300 0.125 0.000 1.101 325 V CB -0.593 31.358 31.823 0.213 0.000 0.693 325 V HN 0.363 nan 8.190 nan 0.000 0.479 326 R N 0.523 121.062 120.500 0.063 0.000 2.105 326 R HA -0.244 4.095 4.340 -0.002 0.000 0.239 326 R C 2.214 178.542 176.300 0.045 0.000 1.135 326 R CA 2.096 58.230 56.100 0.058 0.000 0.967 326 R CB -0.169 30.158 30.300 0.045 0.000 0.861 326 R HN 0.570 nan 8.270 nan 0.000 0.442 327 E N -0.258 119.964 120.200 0.036 0.000 2.118 327 E HA -0.152 4.197 4.350 -0.002 0.000 0.195 327 E C 1.880 178.472 176.600 -0.014 0.000 0.992 327 E CA 1.495 57.907 56.400 0.021 0.000 0.804 327 E CB 0.086 29.803 29.700 0.027 0.000 0.741 327 E HN 0.166 nan 8.360 nan 0.000 0.458 328 V N 0.069 119.957 119.914 -0.044 0.000 2.380 328 V HA -0.279 3.839 4.120 -0.002 0.000 0.251 328 V C 2.145 178.127 176.094 -0.187 0.000 1.063 328 V CA 1.588 63.790 62.300 -0.163 0.000 1.055 328 V CB -0.359 31.329 31.823 -0.225 0.000 0.657 328 V HN 0.215 nan 8.190 nan 0.000 0.455 329 V N -0.504 119.386 119.914 -0.039 0.000 2.548 329 V HA -0.176 3.942 4.120 -0.002 0.000 0.249 329 V C 2.338 178.560 176.094 0.213 0.000 1.055 329 V CA 1.531 63.926 62.300 0.158 0.000 1.065 329 V CB -0.717 31.194 31.823 0.148 0.000 0.681 329 V HN 0.560 nan 8.190 nan 0.000 0.462 330 K N 0.605 121.058 120.400 0.087 0.000 2.025 330 K HA -0.154 4.164 4.320 -0.002 0.000 0.207 330 K C 2.216 178.840 176.600 0.040 0.000 1.049 330 K CA 1.339 57.670 56.287 0.074 0.000 0.933 330 K CB -0.238 32.286 32.500 0.040 0.000 0.714 330 K HN 0.397 nan 8.250 nan 0.000 0.438 331 K N 0.617 121.002 120.400 -0.024 0.000 2.097 331 K HA -0.086 4.233 4.320 -0.002 0.000 0.205 331 K C 1.921 178.431 176.600 -0.149 0.000 1.050 331 K CA 0.671 56.914 56.287 -0.074 0.000 0.938 331 K CB -0.050 32.394 32.500 -0.093 0.000 0.718 331 K HN -0.003 nan 8.250 nan 0.000 0.442 332 L N 0.147 121.211 121.223 -0.265 0.000 2.492 332 L HA 0.191 4.530 4.340 -0.002 0.000 0.223 332 L C -0.175 176.202 176.870 -0.821 0.000 1.132 332 L CA 1.096 55.579 54.840 -0.594 0.000 0.850 332 L CB 0.080 41.591 42.059 -0.914 0.000 0.966 332 L HN -0.133 nan 8.230 nan 0.000 0.454 333 F N 0.000 119.915 119.950 -0.058 0.000 2.286 333 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 333 F CA 0.000 57.987 58.000 -0.022 0.000 1.383 333 F CB 0.000 38.993 39.000 -0.011 0.000 1.145 333 F HN 0.000 nan 8.300 nan 0.000 0.574