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 2hp5_1_D DATA FIRST_RESID 21 DATA SEQUENCE SITENTSWNK EFSAEAVNGV FVLcKSSSKS cATNDLARAS KEYLPASTFK DATA SEQUENCE IPNAIIGLET GVIKNEHQVF KWDGKPRAMK QWERDLTLRG AIQVSAVPVF DATA SEQUENCE QQIAREVGEV RMQKYLKKFS YGNXXXXXXX XXXXLEGQLR ISAVNQVEFL DATA SEQUENCE ESLYLNKLSA SKENQLIVKE ALVTEAAPEY LVHSKTGFSG VGTESNPGVA DATA SEQUENCE WWVGWVEKET EVYFFAFNMD IDNESKLPLR KSIPTKIMES EGII VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.612 174.600 0.020 0.000 1.055 21 S CA 0.000 58.208 58.200 0.013 0.000 1.107 21 S CB 0.000 63.206 63.200 0.010 0.000 0.593 22 I N 3.563 124.145 120.570 0.019 0.000 2.325 22 I HA 0.570 4.739 4.170 -0.000 0.000 0.291 22 I C -0.243 175.880 176.117 0.011 0.000 1.019 22 I CA 0.193 61.508 61.300 0.026 0.000 1.302 22 I CB 1.078 39.099 38.000 0.035 0.000 1.401 22 I HN 0.799 nan 8.210 nan 0.000 0.485 23 T N 5.938 120.494 114.554 0.004 0.000 2.934 23 T HA 0.283 4.632 4.350 -0.000 0.000 0.283 23 T C -0.471 174.193 174.700 -0.060 0.000 1.005 23 T CA -0.506 61.578 62.100 -0.026 0.000 1.041 23 T CB 1.332 70.182 68.868 -0.030 0.000 1.042 23 T HN 0.627 nan 8.240 nan 0.000 0.505 24 E N 1.336 121.485 120.200 -0.084 0.000 2.171 24 E HA 0.280 4.629 4.350 -0.000 0.000 0.271 24 E C -0.861 175.623 176.600 -0.194 0.000 0.916 24 E CA -0.494 55.837 56.400 -0.114 0.000 0.774 24 E CB 0.848 30.506 29.700 -0.070 0.000 1.128 24 E HN 0.635 nan 8.360 nan 0.000 0.403 25 N N 3.103 121.617 118.700 -0.309 0.000 2.623 25 N HA 0.040 4.779 4.740 -0.000 0.000 0.256 25 N C 0.773 176.108 175.510 -0.292 0.000 1.045 25 N CA -0.035 52.752 53.050 -0.439 0.000 0.863 25 N CB 0.820 38.722 38.487 -0.975 0.000 1.182 25 N HN 0.545 nan 8.380 nan 0.000 0.523 26 T N -0.516 113.952 114.554 -0.143 0.000 2.849 26 T HA -0.219 4.131 4.350 -0.000 0.000 0.270 26 T C 2.076 176.789 174.700 0.020 0.000 1.066 26 T CA 1.784 63.858 62.100 -0.044 0.000 1.130 26 T CB -0.331 68.522 68.868 -0.026 0.000 0.864 26 T HN 0.446 nan 8.240 nan 0.000 0.481 27 S N 0.188 115.888 115.700 0.000 0.000 2.382 27 S HA -0.133 4.337 4.470 -0.000 0.000 0.228 27 S C 1.806 176.570 174.600 0.273 0.000 1.027 27 S CA 0.854 59.116 58.200 0.104 0.000 0.991 27 S CB -1.061 62.194 63.200 0.092 0.000 0.823 27 S HN 0.677 nan 8.310 nan 0.000 0.469 28 W N 2.849 124.217 121.300 0.114 0.000 2.350 28 W HA 0.112 4.772 4.660 -0.000 0.000 0.289 28 W C 2.153 178.839 176.519 0.278 0.000 1.215 28 W CA 0.086 57.534 57.345 0.172 0.000 1.236 28 W CB -1.454 28.151 29.460 0.241 0.000 1.130 28 W HN 0.414 nan 8.180 nan 0.000 0.541 29 N N 0.597 119.566 118.700 0.448 0.000 2.364 29 N HA -0.170 4.570 4.740 -0.000 0.000 0.183 29 N C 1.673 177.375 175.510 0.320 0.000 1.022 29 N CA 1.157 54.441 53.050 0.390 0.000 0.883 29 N CB -0.466 38.123 38.487 0.170 0.000 0.965 29 N HN 0.320 nan 8.380 nan 0.000 0.438 30 K N 1.277 121.815 120.400 0.229 0.000 2.160 30 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 30 K C 1.397 178.065 176.600 0.113 0.000 1.047 30 K CA 1.125 57.498 56.287 0.144 0.000 0.930 30 K CB 0.231 32.797 32.500 0.109 0.000 0.720 30 K HN 0.060 nan 8.250 nan 0.000 0.450 31 E N -0.412 119.860 120.200 0.120 0.000 2.112 31 E HA -0.087 4.263 4.350 -0.000 0.000 0.190 31 E C 1.832 178.393 176.600 -0.065 0.000 0.979 31 E CA 0.848 57.224 56.400 -0.040 0.000 0.814 31 E CB -0.088 29.498 29.700 -0.190 0.000 0.762 31 E HN 0.316 nan 8.360 nan 0.000 0.460 32 F N 0.951 120.937 119.950 0.060 0.000 2.163 32 F HA -0.085 4.442 4.527 -0.000 0.000 0.297 32 F C 2.632 178.461 175.800 0.049 0.000 1.094 32 F CA 0.943 58.987 58.000 0.074 0.000 1.290 32 F CB -0.159 38.905 39.000 0.107 0.000 1.017 32 F HN -0.104 nan 8.300 nan 0.000 0.483 33 S N -0.241 115.605 115.700 0.242 0.000 2.414 33 S HA -0.026 4.443 4.470 -0.000 0.000 0.227 33 S C 2.183 176.832 174.600 0.081 0.000 1.022 33 S CA 0.761 59.044 58.200 0.139 0.000 0.958 33 S CB -0.436 62.834 63.200 0.116 0.000 0.797 33 S HN 0.322 nan 8.310 nan 0.000 0.493 34 A N 1.005 123.862 122.820 0.061 0.000 2.119 34 A HA 0.011 4.331 4.320 -0.000 0.000 0.217 34 A C 1.754 179.341 177.584 0.004 0.000 1.153 34 A CA 0.934 52.984 52.037 0.022 0.000 0.692 34 A CB -0.063 18.939 19.000 0.003 0.000 0.799 34 A HN 0.262 nan 8.150 nan 0.000 0.458 35 E N -1.464 118.741 120.200 0.007 0.000 2.526 35 E HA 0.361 4.711 4.350 -0.000 0.000 0.208 35 E C 0.372 176.986 176.600 0.024 0.000 0.997 35 E CA 0.518 56.914 56.400 -0.007 0.000 0.961 35 E CB 0.308 29.979 29.700 -0.048 0.000 1.030 35 E HN 0.718 nan 8.360 nan 0.000 0.483 36 A N 0.765 123.617 122.820 0.053 0.000 2.416 36 A HA -0.166 4.154 4.320 -0.000 0.000 0.293 36 A C -0.121 177.514 177.584 0.086 0.000 1.452 36 A CA 0.562 52.638 52.037 0.066 0.000 0.738 36 A CB -1.948 17.077 19.000 0.041 0.000 1.123 36 A HN 0.022 nan 8.150 nan 0.000 0.389 37 V N 1.956 121.957 119.914 0.145 0.000 2.482 37 V HA 0.280 4.400 4.120 -0.000 0.000 0.295 37 V C 0.186 176.429 176.094 0.250 0.000 1.026 37 V CA -0.454 61.957 62.300 0.184 0.000 0.856 37 V CB 1.880 33.816 31.823 0.189 0.000 1.001 37 V HN 0.739 nan 8.190 nan 0.000 0.424 38 N N 3.566 122.349 118.700 0.138 0.000 2.431 38 N HA 0.606 5.345 4.740 -0.000 0.000 0.265 38 N C 0.257 175.802 175.510 0.058 0.000 1.184 38 N CA 0.106 53.200 53.050 0.074 0.000 0.943 38 N CB 1.176 39.680 38.487 0.029 0.000 1.080 38 N HN 0.967 nan 8.380 nan 0.000 0.477 39 G N -0.131 108.670 108.800 0.001 0.000 2.506 39 G HA2 0.477 4.437 3.960 -0.000 0.000 0.292 39 G HA3 0.477 4.437 3.960 -0.000 0.000 0.292 39 G C -1.998 172.737 174.900 -0.276 0.000 1.425 39 G CA -0.505 44.556 45.100 -0.065 0.000 0.788 39 G HN 0.442 nan 8.290 nan 0.000 0.490 40 V N 0.166 119.945 119.914 -0.225 0.000 2.686 40 V HA 0.779 4.899 4.120 -0.000 0.000 0.306 40 V C -1.701 174.528 176.094 0.224 0.000 1.065 40 V CA -0.915 61.341 62.300 -0.074 0.000 0.894 40 V CB 1.656 33.448 31.823 -0.051 0.000 1.004 40 V HN 0.898 nan 8.190 nan 0.000 0.424 41 F N 6.318 126.511 119.950 0.406 0.000 2.444 41 F HA 0.787 5.314 4.527 -0.000 0.000 0.342 41 F C -0.580 175.496 175.800 0.460 0.000 1.121 41 F CA -0.424 57.899 58.000 0.538 0.000 0.997 41 F CB 1.825 41.197 39.000 0.620 0.000 1.130 41 F HN 0.317 nan 8.300 nan 0.000 0.454 42 V N 7.032 126.821 119.914 -0.207 0.000 2.555 42 V HA 0.555 4.674 4.120 -0.000 0.000 0.302 42 V C -1.196 174.680 176.094 -0.365 0.000 1.038 42 V CA -0.784 61.470 62.300 -0.078 0.000 0.887 42 V CB 1.644 33.497 31.823 0.050 0.000 0.991 42 V HN 0.645 nan 8.190 nan 0.000 0.434 43 L N 5.504 126.749 121.223 0.037 0.000 2.436 43 L HA 0.792 5.132 4.340 -0.000 0.000 0.268 43 L C -0.945 176.097 176.870 0.287 0.000 0.974 43 L CA 0.024 54.969 54.840 0.175 0.000 0.826 43 L CB 1.623 43.945 42.059 0.439 0.000 1.291 43 L HN 0.804 nan 8.230 nan 0.000 0.406 44 c N 3.761 122.532 118.600 0.286 0.000 2.482 44 c HA 0.538 5.107 4.570 -0.000 0.000 0.317 44 c C -0.258 173.958 174.090 0.210 0.000 1.197 44 c CA -1.238 55.244 56.329 0.255 0.000 1.432 44 c CB 1.538 44.198 42.510 0.250 0.000 2.062 44 c HN 0.809 nan 8.230 nan 0.000 0.471 45 K N 1.465 121.934 120.400 0.114 0.000 2.183 45 K HA 0.293 4.612 4.320 -0.000 0.000 0.274 45 K C 1.072 177.638 176.600 -0.057 0.000 1.009 45 K CA -0.012 56.204 56.287 -0.118 0.000 0.888 45 K CB 0.980 33.414 32.500 -0.110 0.000 1.078 45 K HN 0.873 nan 8.250 nan 0.000 0.459 46 S N 1.274 116.889 115.700 -0.142 0.000 2.603 46 S HA -0.080 4.389 4.470 -0.000 0.000 0.229 46 S C 1.335 175.925 174.600 -0.017 0.000 0.972 46 S CA 0.575 58.785 58.200 0.017 0.000 0.935 46 S CB 0.131 63.359 63.200 0.047 0.000 0.769 46 S HN 0.496 nan 8.310 nan 0.000 0.536 47 S N 0.377 116.036 115.700 -0.068 0.000 2.634 47 S HA 0.297 4.766 4.470 -0.000 0.000 0.221 47 S C 1.295 175.892 174.600 -0.005 0.000 0.952 47 S CA 0.297 58.476 58.200 -0.035 0.000 0.930 47 S CB -0.272 62.896 63.200 -0.054 0.000 0.780 47 S HN 0.562 nan 8.310 nan 0.000 0.498 48 S N 0.360 116.066 115.700 0.010 0.000 2.818 48 S HA 0.280 4.750 4.470 -0.000 0.000 0.251 48 S C 0.827 175.445 174.600 0.029 0.000 1.083 48 S CA 0.678 58.893 58.200 0.026 0.000 0.871 48 S CB -0.167 63.059 63.200 0.042 0.000 0.831 48 S HN 0.354 nan 8.310 nan 0.000 0.470 49 K N 1.439 121.859 120.400 0.035 0.000 3.529 49 K HA -0.144 4.176 4.320 -0.000 0.000 0.313 49 K C -0.210 176.408 176.600 0.030 0.000 1.316 49 K CA 1.260 57.564 56.287 0.027 0.000 0.988 49 K CB -2.132 30.377 32.500 0.015 0.000 1.252 49 K HN 0.632 nan 8.250 nan 0.000 0.438 50 S N -1.466 114.259 115.700 0.042 0.000 2.599 50 S HA 0.801 5.271 4.470 -0.000 0.000 0.294 50 S C 0.058 174.702 174.600 0.073 0.000 1.094 50 S CA -0.450 57.778 58.200 0.046 0.000 0.931 50 S CB 2.240 65.461 63.200 0.036 0.000 1.093 50 S HN 0.245 nan 8.310 nan 0.000 0.488 51 c N 1.526 120.172 118.600 0.077 0.000 2.562 51 c HA 0.991 5.561 4.570 -0.000 0.000 0.332 51 c C 0.784 174.940 174.090 0.110 0.000 1.201 51 c CA -0.416 55.982 56.329 0.115 0.000 1.803 51 c CB 0.949 43.526 42.510 0.112 0.000 2.328 51 c HN 1.163 nan 8.230 nan 0.000 0.500 52 A N 0.914 123.837 122.820 0.171 0.000 2.299 52 A HA 0.936 5.256 4.320 -0.000 0.000 0.332 52 A C -0.292 177.417 177.584 0.209 0.000 1.131 52 A CA -0.260 51.840 52.037 0.106 0.000 0.844 52 A CB 1.454 20.494 19.000 0.067 0.000 1.251 52 A HN 0.912 nan 8.150 nan 0.000 0.486 53 T N -1.171 113.412 114.554 0.049 0.000 2.769 53 T HA 0.315 4.665 4.350 -0.000 0.000 0.306 53 T C 0.255 175.015 174.700 0.100 0.000 1.400 53 T CA 0.009 62.262 62.100 0.255 0.000 1.007 53 T CB 0.999 69.966 68.868 0.166 0.000 1.392 53 T HN 0.821 nan 8.240 nan 0.000 0.500 54 N N 1.100 119.998 118.700 0.330 0.000 2.409 54 N HA 0.071 4.811 4.740 -0.000 0.000 0.174 54 N C -0.237 175.282 175.510 0.016 0.000 1.037 54 N CA 0.313 53.470 53.050 0.178 0.000 0.898 54 N CB 0.426 39.092 38.487 0.299 0.000 1.010 54 N HN 0.575 nan 8.380 nan 0.000 0.445 55 D N 0.193 120.601 120.400 0.014 0.000 2.686 55 D HA 0.260 4.899 4.640 -0.000 0.000 0.249 55 D C 0.992 177.296 176.300 0.006 0.000 1.260 55 D CA -0.466 53.519 54.000 -0.024 0.000 0.910 55 D CB 1.989 42.744 40.800 -0.075 0.000 1.323 55 D HN -0.101 nan 8.370 nan 0.000 0.561 56 L N 2.482 123.705 121.223 -0.001 0.000 2.027 56 L HA -0.090 4.250 4.340 -0.000 0.000 0.206 56 L C 2.519 179.395 176.870 0.010 0.000 1.074 56 L CA 1.431 56.275 54.840 0.007 0.000 0.745 56 L CB -0.369 41.688 42.059 -0.003 0.000 0.898 56 L HN 0.445 nan 8.230 nan 0.000 0.433 57 A N 0.017 122.837 122.820 0.001 0.000 1.858 57 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 57 A C 2.459 180.049 177.584 0.011 0.000 1.190 57 A CA 1.720 53.757 52.037 0.000 0.000 0.617 57 A CB -0.589 18.407 19.000 -0.007 0.000 0.827 57 A HN 0.292 nan 8.150 nan 0.000 0.443 58 R N -0.601 119.909 120.500 0.017 0.000 2.115 58 R HA -0.043 4.297 4.340 -0.000 0.000 0.230 58 R C 2.252 178.604 176.300 0.086 0.000 1.111 58 R CA 1.091 57.222 56.100 0.052 0.000 0.976 58 R CB -0.333 29.982 30.300 0.025 0.000 0.870 58 R HN 0.475 nan 8.270 nan 0.000 0.445 59 A N -0.358 122.503 122.820 0.067 0.000 2.024 59 A HA -0.099 4.220 4.320 -0.000 0.000 0.220 59 A C 1.927 179.569 177.584 0.096 0.000 1.164 59 A CA 1.746 53.839 52.037 0.092 0.000 0.643 59 A CB -0.122 18.929 19.000 0.085 0.000 0.806 59 A HN 0.309 nan 8.150 nan 0.000 0.451 60 S N -1.302 114.435 115.700 0.061 0.000 2.535 60 S HA 0.117 4.587 4.470 -0.000 0.000 0.214 60 S C 0.756 175.367 174.600 0.018 0.000 0.980 60 S CA -0.148 58.076 58.200 0.041 0.000 0.907 60 S CB -0.047 63.163 63.200 0.017 0.000 0.790 60 S HN 0.611 nan 8.310 nan 0.000 0.510 61 K N 2.943 123.350 120.400 0.012 0.000 2.379 61 K HA 0.056 4.376 4.320 -0.000 0.000 0.284 61 K C -0.569 175.937 176.600 -0.156 0.000 1.044 61 K CA 0.068 56.292 56.287 -0.105 0.000 0.974 61 K CB 0.358 32.768 32.500 -0.151 0.000 0.962 61 K HN 0.151 nan 8.250 nan 0.000 0.474 62 E N 3.552 123.627 120.200 -0.209 0.000 2.290 62 E HA 0.085 4.434 4.350 -0.000 0.000 0.277 62 E C -1.023 175.413 176.600 -0.274 0.000 1.035 62 E CA -0.124 56.204 56.400 -0.121 0.000 0.873 62 E CB 0.535 30.186 29.700 -0.083 0.000 1.029 62 E HN 0.425 nan 8.360 nan 0.000 0.419 63 Y N 0.941 121.364 120.300 0.206 0.000 2.562 63 Y HA 0.289 4.839 4.550 -0.000 0.000 0.343 63 Y C 0.260 176.340 175.900 0.299 0.000 1.025 63 Y CA -1.107 57.135 58.100 0.237 0.000 1.082 63 Y CB 1.047 39.647 38.460 0.232 0.000 1.264 63 Y HN 0.332 nan 8.280 nan 0.000 0.478 64 L N 4.125 125.592 121.223 0.407 0.000 2.540 64 L HA -0.013 4.327 4.340 -0.000 0.000 0.276 64 L C -1.545 175.552 176.870 0.377 0.000 1.212 64 L CA -0.985 54.022 54.840 0.279 0.000 0.893 64 L CB 0.285 42.458 42.059 0.189 0.000 1.138 64 L HN 0.513 nan 8.230 nan 0.000 0.491 65 P HA -0.226 nan 4.420 nan 0.000 0.216 65 P C 0.840 178.167 177.300 0.045 0.000 1.150 65 P CA 1.483 64.573 63.100 -0.017 0.000 0.837 65 P CB 0.142 31.922 31.700 0.134 0.000 0.786 66 A N -1.372 121.540 122.820 0.153 0.000 5.585 66 A HA -0.325 3.995 4.320 -0.000 0.000 0.295 66 A C 1.918 179.583 177.584 0.134 0.000 1.985 66 A CA 1.705 53.841 52.037 0.165 0.000 0.716 66 A CB -2.239 16.940 19.000 0.297 0.000 1.237 66 A HN 0.143 nan 8.150 nan 0.000 0.371 67 S N 0.148 115.946 115.700 0.163 0.000 2.555 67 S HA 0.036 4.506 4.470 -0.000 0.000 0.230 67 S C 1.847 176.483 174.600 0.060 0.000 0.978 67 S CA 1.811 60.077 58.200 0.110 0.000 0.934 67 S CB -0.739 62.546 63.200 0.142 0.000 0.766 67 S HN 1.537 nan 8.310 nan 0.000 0.533 68 T N -1.027 113.567 114.554 0.066 0.000 3.007 68 T HA -0.038 4.312 4.350 -0.000 0.000 0.270 68 T C 1.389 176.082 174.700 -0.012 0.000 1.107 68 T CA 0.457 62.559 62.100 0.004 0.000 1.118 68 T CB -0.610 68.186 68.868 -0.121 0.000 0.889 68 T HN 0.373 nan 8.240 nan 0.000 0.506 69 F N 2.275 122.147 119.950 -0.130 0.000 2.408 69 F HA 0.116 4.643 4.527 -0.000 0.000 0.300 69 F C 2.020 177.645 175.800 -0.292 0.000 1.090 69 F CA 0.599 58.489 58.000 -0.184 0.000 1.427 69 F CB -0.300 38.624 39.000 -0.126 0.000 1.070 69 F HN 0.066 nan 8.300 nan 0.000 0.549 70 K N 0.184 120.368 120.400 -0.361 0.000 2.281 70 K HA -0.176 4.144 4.320 -0.000 0.000 0.203 70 K C 1.890 178.178 176.600 -0.521 0.000 1.046 70 K CA 1.622 57.463 56.287 -0.744 0.000 0.938 70 K CB -0.213 31.758 32.500 -0.882 0.000 0.737 70 K HN 0.382 nan 8.250 nan 0.000 0.458 71 I N 1.095 121.486 120.570 -0.299 0.000 2.141 71 I HA -0.171 3.999 4.170 -0.000 0.000 0.236 71 I C -0.943 175.082 176.117 -0.153 0.000 1.071 71 I CA 0.791 62.023 61.300 -0.114 0.000 1.345 71 I CB -1.164 36.902 38.000 0.110 0.000 1.066 71 I HN 0.054 nan 8.210 nan 0.000 0.406 72 P HA -0.178 nan 4.420 nan 0.000 0.218 72 P C 1.152 178.259 177.300 -0.322 0.000 1.149 72 P CA 1.686 64.612 63.100 -0.290 0.000 0.817 72 P CB -0.358 30.845 31.700 -0.829 0.000 0.785 73 N N -0.035 118.321 118.700 -0.573 0.000 2.120 73 N HA -0.128 4.611 4.740 -0.000 0.000 0.188 73 N C 1.775 177.270 175.510 -0.026 0.000 1.024 73 N CA 1.343 54.203 53.050 -0.318 0.000 0.852 73 N CB -0.169 38.133 38.487 -0.308 0.000 1.003 73 N HN 0.001 nan 8.380 nan 0.000 0.424 74 A N 1.206 124.039 122.820 0.022 0.000 1.930 74 A HA -0.057 4.262 4.320 -0.000 0.000 0.217 74 A C 2.154 179.771 177.584 0.055 0.000 1.175 74 A CA 0.800 52.943 52.037 0.178 0.000 0.627 74 A CB -0.479 18.637 19.000 0.193 0.000 0.815 74 A HN 0.285 nan 8.150 nan 0.000 0.443 75 I N -0.491 120.071 120.570 -0.015 0.000 2.252 75 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 75 I C 2.215 178.277 176.117 -0.091 0.000 1.102 75 I CA 1.199 62.474 61.300 -0.042 0.000 1.385 75 I CB -0.321 37.627 38.000 -0.086 0.000 1.064 75 I HN 0.266 nan 8.210 nan 0.000 0.414 76 I N 0.770 121.257 120.570 -0.140 0.000 2.286 76 I HA -0.150 4.020 4.170 -0.000 0.000 0.245 76 I C 2.720 178.681 176.117 -0.259 0.000 1.104 76 I CA 1.418 62.477 61.300 -0.401 0.000 1.397 76 I CB -0.879 36.907 38.000 -0.357 0.000 1.072 76 I HN 0.234 nan 8.210 nan 0.000 0.417 77 G N 1.231 109.976 108.800 -0.092 0.000 2.491 77 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 77 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 77 G C 1.726 176.613 174.900 -0.021 0.000 1.180 77 G CA 0.717 45.805 45.100 -0.019 0.000 0.774 77 G HN 0.253 nan 8.290 nan 0.000 0.562 78 L N -0.032 121.182 121.223 -0.015 0.000 2.042 78 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 78 L C 3.027 179.880 176.870 -0.028 0.000 1.076 78 L CA 1.201 56.035 54.840 -0.011 0.000 0.749 78 L CB -0.192 41.866 42.059 -0.003 0.000 0.893 78 L HN 0.157 nan 8.230 nan 0.000 0.432 79 E N -0.453 119.700 120.200 -0.078 0.000 2.047 79 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 79 E C 2.232 178.836 176.600 0.008 0.000 0.987 79 E CA 1.949 58.321 56.400 -0.047 0.000 0.799 79 E CB -0.283 29.325 29.700 -0.154 0.000 0.752 79 E HN 0.565 nan 8.360 nan 0.000 0.449 80 T N -3.073 111.460 114.554 -0.035 0.000 3.035 80 T HA 0.123 4.473 4.350 -0.000 0.000 0.268 80 T C 1.542 176.263 174.700 0.034 0.000 1.109 80 T CA 1.258 63.382 62.100 0.041 0.000 1.119 80 T CB 0.314 69.201 68.868 0.032 0.000 0.900 80 T HN 0.284 nan 8.240 nan 0.000 0.503 81 G N 0.080 108.889 108.800 0.015 0.000 2.352 81 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.204 81 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.204 81 G C 0.998 175.905 174.900 0.012 0.000 1.004 81 G CA 0.087 45.196 45.100 0.015 0.000 0.648 81 G HN 0.417 nan 8.290 nan 0.000 0.491 82 V N 1.455 121.379 119.914 0.017 0.000 2.277 82 V HA -0.152 3.968 4.120 -0.000 0.000 0.253 82 V C 1.698 177.811 176.094 0.031 0.000 1.067 82 V CA 2.287 64.603 62.300 0.027 0.000 1.047 82 V CB -0.409 31.434 31.823 0.034 0.000 0.649 82 V HN 0.523 nan 8.190 nan 0.000 0.447 83 I N 0.417 121.008 120.570 0.036 0.000 2.297 83 I HA 0.141 4.311 4.170 -0.000 0.000 0.291 83 I C 1.315 177.422 176.117 -0.016 0.000 1.033 83 I CA 0.135 61.450 61.300 0.025 0.000 1.253 83 I CB 0.963 39.018 38.000 0.092 0.000 1.396 83 I HN 0.055 nan 8.210 nan 0.000 0.476 84 K N 5.367 125.739 120.400 -0.048 0.000 2.032 84 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 84 K C 0.209 176.786 176.600 -0.039 0.000 1.048 84 K CA 1.749 58.013 56.287 -0.039 0.000 0.927 84 K CB 0.174 32.647 32.500 -0.046 0.000 0.712 84 K HN 0.917 nan 8.250 nan 0.000 0.441 85 N N -2.917 115.743 118.700 -0.065 0.000 3.395 85 N HA -0.102 4.637 4.740 -0.000 0.000 0.293 85 N C 0.061 175.490 175.510 -0.135 0.000 1.489 85 N CA -0.406 52.590 53.050 -0.089 0.000 0.871 85 N CB 0.306 38.742 38.487 -0.085 0.000 1.649 85 N HN -0.018 nan 8.380 nan 0.000 0.501 86 E N -0.244 119.817 120.200 -0.233 0.000 2.153 86 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 86 E C 0.102 176.568 176.600 -0.223 0.000 0.988 86 E CA 1.586 57.840 56.400 -0.243 0.000 0.811 86 E CB -0.581 28.922 29.700 -0.328 0.000 0.746 86 E HN 0.756 nan 8.360 nan 0.000 0.466 87 H N 0.359 119.407 119.070 -0.035 0.000 2.543 87 H HA 0.159 4.715 4.556 -0.000 0.000 0.269 87 H C 0.484 175.749 175.328 -0.106 0.000 1.005 87 H CA -0.208 55.810 56.048 -0.050 0.000 1.146 87 H CB 0.133 29.873 29.762 -0.036 0.000 1.353 87 H HN 0.130 nan 8.280 nan 0.000 0.595 88 Q N 1.854 121.585 119.800 -0.115 0.000 2.304 88 Q HA 0.153 4.493 4.340 -0.000 0.000 0.260 88 Q C -0.728 175.007 176.000 -0.441 0.000 0.965 88 Q CA -0.353 55.281 55.803 -0.281 0.000 0.898 88 Q CB 1.070 29.569 28.738 -0.399 0.000 1.196 88 Q HN 0.175 nan 8.270 nan 0.000 0.402 89 V N 5.458 125.170 119.914 -0.337 0.000 2.383 89 V HA 0.222 4.342 4.120 -0.000 0.000 0.275 89 V C -0.428 175.469 176.094 -0.329 0.000 1.036 89 V CA -0.450 61.699 62.300 -0.250 0.000 0.889 89 V CB 0.379 32.159 31.823 -0.072 0.000 0.985 89 V HN 0.559 nan 8.190 nan 0.000 0.459 90 F N 4.675 124.621 119.950 -0.006 0.000 2.439 90 F HA 0.354 4.881 4.527 -0.000 0.000 0.356 90 F C 1.057 176.880 175.800 0.038 0.000 1.161 90 F CA -0.611 57.378 58.000 -0.018 0.000 1.151 90 F CB 0.348 39.302 39.000 -0.077 0.000 1.222 90 F HN 0.316 nan 8.300 nan 0.000 0.558 91 K N 2.530 123.030 120.400 0.166 0.000 2.350 91 K HA -0.031 4.289 4.320 -0.000 0.000 0.279 91 K C -0.590 176.153 176.600 0.239 0.000 1.027 91 K CA -0.350 56.033 56.287 0.159 0.000 0.969 91 K CB 0.869 33.417 32.500 0.081 0.000 0.954 91 K HN 0.664 nan 8.250 nan 0.000 0.474 92 W N 6.421 127.760 121.300 0.064 0.000 2.416 92 W HA 0.065 4.724 4.660 -0.000 0.000 0.318 92 W C 0.887 177.436 176.519 0.048 0.000 1.150 92 W CA -0.935 56.448 57.345 0.062 0.000 1.392 92 W CB 0.258 29.763 29.460 0.075 0.000 1.311 92 W HN 0.719 nan 8.180 nan 0.000 0.436 93 D N 2.902 123.173 120.400 -0.215 0.000 2.149 93 D HA -0.137 4.502 4.640 -0.000 0.000 0.198 93 D C 1.438 177.386 176.300 -0.587 0.000 0.990 93 D CA 1.855 55.675 54.000 -0.301 0.000 0.839 93 D CB -0.294 40.413 40.800 -0.156 0.000 0.948 93 D HN 0.695 nan 8.370 nan 0.000 0.460 94 G N -0.208 107.898 108.800 -1.158 0.000 2.425 94 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.177 94 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.177 94 G C -0.086 174.410 174.900 -0.673 0.000 0.999 94 G CA -0.346 44.008 45.100 -1.243 0.000 0.723 94 G HN 0.238 nan 8.290 nan 0.000 0.491 95 K N 2.393 122.594 120.400 -0.330 0.000 2.248 95 K HA 0.568 4.888 4.320 -0.000 0.000 0.281 95 K C -2.120 174.675 176.600 0.325 0.000 1.054 95 K CA -1.986 54.314 56.287 0.021 0.000 0.903 95 K CB 1.036 33.552 32.500 0.026 0.000 1.077 95 K HN 0.048 nan 8.250 nan 0.000 0.474 96 P HA -0.138 nan 4.420 nan 0.000 0.266 96 P C -0.659 176.839 177.300 0.329 0.000 1.162 96 P CA 0.563 63.886 63.100 0.371 0.000 0.758 96 P CB 0.480 32.307 31.700 0.213 0.000 0.774 97 R N 1.426 122.094 120.500 0.280 0.000 2.854 97 R HA 0.566 4.905 4.340 -0.000 0.000 0.271 97 R C 1.365 177.775 176.300 0.183 0.000 0.996 97 R CA -0.735 55.532 56.100 0.278 0.000 0.961 97 R CB 1.188 31.693 30.300 0.341 0.000 1.182 97 R HN 0.363 nan 8.270 nan 0.000 0.479 98 A N 1.593 124.561 122.820 0.247 0.000 2.084 98 A HA -0.090 4.230 4.320 -0.000 0.000 0.221 98 A C 0.543 178.007 177.584 -0.200 0.000 1.161 98 A CA 1.490 53.570 52.037 0.072 0.000 0.653 98 A CB -0.179 18.937 19.000 0.194 0.000 0.802 98 A HN 0.548 nan 8.150 nan 0.000 0.457 99 M N -2.743 116.613 119.600 -0.406 0.000 2.501 99 M HA 0.279 4.759 4.480 -0.000 0.000 0.293 99 M C 0.759 176.828 176.300 -0.384 0.000 1.192 99 M CA -0.488 54.466 55.300 -0.577 0.000 0.886 99 M CB 2.269 34.165 32.600 -1.173 0.000 1.710 99 M HN 0.121 nan 8.290 nan 0.000 0.457 100 K N 0.867 121.093 120.400 -0.290 0.000 2.147 100 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 100 K C 1.247 177.714 176.600 -0.222 0.000 1.049 100 K CA 1.653 57.813 56.287 -0.211 0.000 0.936 100 K CB 0.290 32.700 32.500 -0.150 0.000 0.722 100 K HN 0.634 nan 8.250 nan 0.000 0.446 101 Q N -0.428 119.216 119.800 -0.260 0.000 2.124 101 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 101 Q C 1.771 177.760 176.000 -0.018 0.000 0.977 101 Q CA 1.194 56.904 55.803 -0.155 0.000 0.850 101 Q CB -0.137 28.505 28.738 -0.160 0.000 0.901 101 Q HN 0.531 nan 8.270 nan 0.000 0.429 102 W N 1.360 122.565 121.300 -0.159 0.000 2.678 102 W HA 0.051 4.710 4.660 -0.000 0.000 0.256 102 W C 0.509 176.760 176.519 -0.447 0.000 1.280 102 W CA -0.101 57.124 57.345 -0.199 0.000 1.345 102 W CB -0.204 29.182 29.460 -0.122 0.000 1.118 102 W HN 0.175 nan 8.180 nan 0.000 0.629 103 E N 1.713 121.641 120.200 -0.453 0.000 2.467 103 E HA 0.139 4.489 4.350 -0.000 0.000 0.321 103 E C 0.258 176.142 176.600 -1.193 0.000 1.388 103 E CA 0.100 55.696 56.400 -1.339 0.000 1.508 103 E CB -0.538 28.528 29.700 -1.057 0.000 1.250 103 E HN 0.230 nan 8.360 nan 0.000 0.500 104 R N -0.771 119.341 120.500 -0.647 0.000 2.709 104 R HA 0.268 4.608 4.340 -0.000 0.000 0.270 104 R C -1.554 174.819 176.300 0.122 0.000 1.038 104 R CA -1.080 54.968 56.100 -0.088 0.000 0.872 104 R CB 0.529 30.797 30.300 -0.054 0.000 1.259 104 R HN -0.183 nan 8.270 nan 0.000 0.473 105 D N 1.287 121.810 120.400 0.205 0.000 2.424 105 D HA 0.298 4.938 4.640 -0.000 0.000 0.244 105 D C -0.354 176.037 176.300 0.151 0.000 1.134 105 D CA 0.428 54.543 54.000 0.192 0.000 0.881 105 D CB 0.760 41.654 40.800 0.157 0.000 1.191 105 D HN 0.317 nan 8.370 nan 0.000 0.445 106 L N 1.291 122.627 121.223 0.187 0.000 2.388 106 L HA 0.373 4.713 4.340 -0.000 0.000 0.264 106 L C 0.739 177.774 176.870 0.275 0.000 0.998 106 L CA -0.886 54.073 54.840 0.198 0.000 0.817 106 L CB 2.204 44.366 42.059 0.171 0.000 1.338 106 L HN 0.355 nan 8.230 nan 0.000 0.414 107 T N -1.505 113.179 114.554 0.216 0.000 2.847 107 T HA 0.221 4.571 4.350 -0.000 0.000 0.279 107 T C 0.884 175.797 174.700 0.355 0.000 0.984 107 T CA -0.670 61.560 62.100 0.215 0.000 0.988 107 T CB 1.248 70.196 68.868 0.134 0.000 1.040 107 T HN 0.474 nan 8.240 nan 0.000 0.528 108 L N 0.288 121.739 121.223 0.381 0.000 2.042 108 L HA 0.003 4.342 4.340 -0.000 0.000 0.210 108 L C 2.863 179.882 176.870 0.248 0.000 1.076 108 L CA 1.841 56.932 54.840 0.419 0.000 0.749 108 L CB -0.817 41.433 42.059 0.318 0.000 0.893 108 L HN 0.830 nan 8.230 nan 0.000 0.432 109 R N -0.844 119.767 120.500 0.184 0.000 2.075 109 R HA -0.099 4.240 4.340 -0.000 0.000 0.232 109 R C 2.195 178.583 176.300 0.146 0.000 1.126 109 R CA 1.345 57.533 56.100 0.146 0.000 0.963 109 R CB -0.784 29.580 30.300 0.106 0.000 0.858 109 R HN 0.525 nan 8.270 nan 0.000 0.435 110 G N -0.102 108.787 108.800 0.147 0.000 2.422 110 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 110 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 110 G C 1.495 176.480 174.900 0.142 0.000 1.146 110 G CA 0.724 45.905 45.100 0.135 0.000 0.769 110 G HN 0.481 nan 8.290 nan 0.000 0.547 111 A N 0.482 123.382 122.820 0.134 0.000 1.930 111 A HA 0.121 4.441 4.320 -0.000 0.000 0.217 111 A C 2.383 180.109 177.584 0.237 0.000 1.175 111 A CA 1.103 53.186 52.037 0.076 0.000 0.627 111 A CB -0.289 18.568 19.000 -0.238 0.000 0.815 111 A HN 0.370 nan 8.150 nan 0.000 0.443 112 I N -0.680 120.051 120.570 0.267 0.000 2.202 112 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 112 I C 2.820 179.027 176.117 0.151 0.000 1.091 112 I CA 1.101 62.523 61.300 0.202 0.000 1.368 112 I CB -0.258 37.840 38.000 0.164 0.000 1.058 112 I HN 0.335 nan 8.210 nan 0.000 0.410 113 Q N 0.277 120.165 119.800 0.148 0.000 1.975 113 Q HA -0.174 4.166 4.340 -0.000 0.000 0.205 113 Q C 2.188 178.281 176.000 0.155 0.000 0.990 113 Q CA 2.134 58.017 55.803 0.135 0.000 0.845 113 Q CB -0.791 28.013 28.738 0.111 0.000 0.913 113 Q HN 0.547 nan 8.270 nan 0.000 0.420 114 V N -1.693 118.330 119.914 0.181 0.000 3.623 114 V HA 0.125 4.244 4.120 -0.000 0.000 0.274 114 V C 0.317 176.649 176.094 0.396 0.000 1.244 114 V CA 0.328 62.771 62.300 0.238 0.000 1.182 114 V CB -0.538 31.424 31.823 0.233 0.000 0.925 114 V HN 0.255 nan 8.190 nan 0.000 0.462 115 S N 0.650 116.528 115.700 0.297 0.000 3.572 115 S HA -0.160 4.310 4.470 -0.000 0.000 0.394 115 S C 0.684 175.399 174.600 0.191 0.000 0.923 115 S CA 0.417 58.781 58.200 0.274 0.000 1.291 115 S CB -1.550 61.838 63.200 0.313 0.000 0.914 115 S HN 1.830 nan 8.310 nan 0.000 0.545 116 A N 1.199 123.952 122.820 -0.111 0.000 2.484 116 A HA 0.444 4.764 4.320 -0.000 0.000 0.268 116 A C 1.233 178.409 177.584 -0.680 0.000 1.114 116 A CA -0.078 51.461 52.037 -0.831 0.000 0.780 116 A CB 0.353 19.094 19.000 -0.432 0.000 1.061 116 A HN 0.575 nan 8.150 nan 0.000 0.505 117 V N 4.878 124.051 119.914 -1.234 0.000 2.331 117 V HA -0.037 4.082 4.120 -0.000 0.000 0.242 117 V C -0.371 175.507 176.094 -0.361 0.000 1.034 117 V CA 1.980 63.919 62.300 -0.601 0.000 1.027 117 V CB -0.904 30.610 31.823 -0.514 0.000 0.667 117 V HN 0.807 nan 8.190 nan 0.000 0.457 118 P HA -0.048 nan 4.420 nan 0.000 0.226 118 P C 1.714 178.920 177.300 -0.157 0.000 1.153 118 P CA 1.054 64.053 63.100 -0.168 0.000 0.777 118 P CB 0.106 31.763 31.700 -0.071 0.000 0.794 119 V N -1.023 118.732 119.914 -0.265 0.000 2.302 119 V HA -0.145 3.975 4.120 -0.000 0.000 0.243 119 V C 2.295 178.137 176.094 -0.420 0.000 1.036 119 V CA 1.630 63.704 62.300 -0.377 0.000 1.020 119 V CB -1.285 30.169 31.823 -0.615 0.000 0.657 119 V HN -0.072 nan 8.190 nan 0.000 0.453 120 F N 0.190 119.985 119.950 -0.258 0.000 2.325 120 F HA -0.081 4.446 4.527 -0.000 0.000 0.299 120 F C 2.530 178.284 175.800 -0.077 0.000 1.090 120 F CA 1.072 58.971 58.000 -0.168 0.000 1.392 120 F CB -0.398 38.520 39.000 -0.135 0.000 1.053 120 F HN 0.150 nan 8.300 nan 0.000 0.521 121 Q N -0.326 119.512 119.800 0.064 0.000 2.084 121 Q HA -0.231 4.109 4.340 -0.000 0.000 0.202 121 Q C 2.297 178.308 176.000 0.019 0.000 0.978 121 Q CA 1.238 57.063 55.803 0.037 0.000 0.844 121 Q CB -0.236 28.502 28.738 0.000 0.000 0.898 121 Q HN 0.344 nan 8.270 nan 0.000 0.426 122 Q N 0.359 120.147 119.800 -0.020 0.000 2.084 122 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 122 Q C 2.080 178.079 176.000 -0.002 0.000 0.978 122 Q CA 1.224 57.019 55.803 -0.013 0.000 0.844 122 Q CB -0.118 28.606 28.738 -0.023 0.000 0.898 122 Q HN 0.460 nan 8.270 nan 0.000 0.426 123 I N 0.254 120.805 120.570 -0.031 0.000 2.163 123 I HA -0.260 3.910 4.170 -0.000 0.000 0.240 123 I C 2.391 178.540 176.117 0.053 0.000 1.081 123 I CA 1.056 62.355 61.300 -0.001 0.000 1.353 123 I CB -0.507 37.456 38.000 -0.063 0.000 1.054 123 I HN 0.053 nan 8.210 nan 0.000 0.407 124 A N 0.680 123.555 122.820 0.092 0.000 1.948 124 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 124 A C 2.428 180.054 177.584 0.070 0.000 1.177 124 A CA 1.706 53.808 52.037 0.109 0.000 0.636 124 A CB -0.644 18.446 19.000 0.150 0.000 0.815 124 A HN 0.324 nan 8.150 nan 0.000 0.449 125 R N -0.779 119.752 120.500 0.050 0.000 2.066 125 R HA -0.099 4.240 4.340 -0.000 0.000 0.232 125 R C 2.098 178.420 176.300 0.036 0.000 1.131 125 R CA 1.563 57.685 56.100 0.037 0.000 0.955 125 R CB -0.247 30.070 30.300 0.028 0.000 0.851 125 R HN 0.673 nan 8.270 nan 0.000 0.432 126 E N -0.138 120.083 120.200 0.035 0.000 2.208 126 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 126 E C 1.916 178.538 176.600 0.037 0.000 0.988 126 E CA 0.753 57.172 56.400 0.033 0.000 0.828 126 E CB 0.254 29.973 29.700 0.032 0.000 0.763 126 E HN 0.116 nan 8.360 nan 0.000 0.478 127 V N 0.308 120.248 119.914 0.043 0.000 2.270 127 V HA -0.052 4.068 4.120 -0.000 0.000 0.245 127 V C 1.091 177.218 176.094 0.054 0.000 1.043 127 V CA 1.298 63.627 62.300 0.049 0.000 1.014 127 V CB -0.737 31.116 31.823 0.050 0.000 0.645 127 V HN 0.489 nan 8.190 nan 0.000 0.447 128 G N -0.412 108.418 108.800 0.051 0.000 2.719 128 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.686 128 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.686 128 G C 0.270 175.201 174.900 0.052 0.000 1.201 128 G CA 0.134 45.262 45.100 0.045 0.000 0.768 128 G HN 0.270 nan 8.290 nan 0.000 0.629 129 E N -0.045 120.180 120.200 0.041 0.000 2.209 129 E HA -0.119 4.231 4.350 -0.000 0.000 0.196 129 E C 2.437 179.060 176.600 0.039 0.000 0.993 129 E CA 1.853 58.277 56.400 0.040 0.000 0.819 129 E CB -0.000 29.715 29.700 0.025 0.000 0.745 129 E HN 0.472 nan 8.360 nan 0.000 0.477 130 V N 0.791 120.724 119.914 0.032 0.000 2.302 130 V HA -0.196 3.924 4.120 -0.000 0.000 0.243 130 V C 2.426 178.537 176.094 0.029 0.000 1.036 130 V CA 1.679 63.991 62.300 0.021 0.000 1.020 130 V CB -0.420 31.410 31.823 0.011 0.000 0.657 130 V HN 0.227 nan 8.190 nan 0.000 0.453 131 R N -0.803 119.733 120.500 0.060 0.000 2.105 131 R HA -0.224 4.116 4.340 -0.000 0.000 0.239 131 R C 2.237 178.655 176.300 0.197 0.000 1.135 131 R CA 1.917 58.092 56.100 0.125 0.000 0.967 131 R CB -0.482 29.921 30.300 0.172 0.000 0.861 131 R HN 0.371 nan 8.270 nan 0.000 0.442 132 M N 1.069 120.747 119.600 0.131 0.000 2.065 132 M HA -0.229 4.250 4.480 -0.000 0.000 0.259 132 M C 2.335 178.681 176.300 0.075 0.000 1.071 132 M CA 1.781 57.151 55.300 0.115 0.000 1.109 132 M CB -0.409 32.258 32.600 0.112 0.000 1.313 132 M HN 0.042 nan 8.290 nan 0.000 0.408 133 Q N -0.140 119.687 119.800 0.045 0.000 2.096 133 Q HA -0.269 4.071 4.340 -0.000 0.000 0.204 133 Q C 2.177 178.151 176.000 -0.044 0.000 0.982 133 Q CA 2.051 57.860 55.803 0.011 0.000 0.850 133 Q CB -0.280 28.461 28.738 0.005 0.000 0.901 133 Q HN 0.607 nan 8.270 nan 0.000 0.422 134 K N -0.573 119.785 120.400 -0.070 0.000 2.009 134 K HA -0.206 4.114 4.320 -0.000 0.000 0.210 134 K C 1.984 178.408 176.600 -0.294 0.000 1.049 134 K CA 1.720 57.901 56.287 -0.176 0.000 0.929 134 K CB -0.261 32.104 32.500 -0.225 0.000 0.714 134 K HN 0.219 nan 8.250 nan 0.000 0.440 135 Y N 1.048 121.165 120.300 -0.304 0.000 2.224 135 Y HA -0.154 4.396 4.550 -0.000 0.000 0.289 135 Y C 2.031 177.327 175.900 -1.007 0.000 1.146 135 Y CA 1.135 58.837 58.100 -0.665 0.000 1.182 135 Y CB -0.047 38.075 38.460 -0.563 0.000 0.983 135 Y HN 0.049 nan 8.280 nan 0.000 0.524 136 L N -0.403 120.612 121.223 -0.347 0.000 2.109 136 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 136 L C 2.399 179.229 176.870 -0.066 0.000 1.086 136 L CA 1.436 56.173 54.840 -0.171 0.000 0.760 136 L CB -0.521 41.558 42.059 0.033 0.000 0.910 136 L HN 0.092 nan 8.230 nan 0.000 0.437 137 K N 1.102 121.448 120.400 -0.090 0.000 2.097 137 K HA -0.174 4.145 4.320 -0.000 0.000 0.206 137 K C 1.966 178.539 176.600 -0.046 0.000 1.049 137 K CA 1.558 57.816 56.287 -0.048 0.000 0.933 137 K CB -0.042 32.421 32.500 -0.062 0.000 0.717 137 K HN 0.123 nan 8.250 nan 0.000 0.442 138 K N -0.772 119.541 120.400 -0.145 0.000 2.155 138 K HA -0.036 4.284 4.320 -0.000 0.000 0.203 138 K C 1.416 178.130 176.600 0.189 0.000 1.052 138 K CA 0.991 57.240 56.287 -0.063 0.000 0.948 138 K CB -0.081 32.312 32.500 -0.179 0.000 0.728 138 K HN 0.135 nan 8.250 nan 0.000 0.448 139 F N 1.651 121.689 119.950 0.146 0.000 2.780 139 F HA 0.031 4.558 4.527 -0.000 0.000 0.299 139 F C 0.781 176.701 175.800 0.201 0.000 1.146 139 F CA -0.190 57.947 58.000 0.228 0.000 1.428 139 F CB -1.111 38.111 39.000 0.369 0.000 1.115 139 F HN -0.080 nan 8.300 nan 0.000 0.583 140 S N -0.605 115.252 115.700 0.261 0.000 3.378 140 S HA -0.337 4.133 4.470 -0.000 0.000 0.365 140 S C -0.262 174.443 174.600 0.174 0.000 0.951 140 S CA 0.161 58.458 58.200 0.160 0.000 1.274 140 S CB -2.938 60.325 63.200 0.105 0.000 0.915 140 S HN 0.494 nan 8.310 nan 0.000 0.513 141 Y N 2.529 122.860 120.300 0.050 0.000 2.350 141 Y HA 0.511 5.060 4.550 -0.000 0.000 0.340 141 Y C 1.209 177.078 175.900 -0.052 0.000 1.006 141 Y CA 0.868 58.923 58.100 -0.075 0.000 1.166 141 Y CB 0.524 38.890 38.460 -0.156 0.000 1.168 141 Y HN 1.105 nan 8.280 nan 0.000 0.502 142 G N 5.642 114.179 108.800 -0.437 0.000 2.574 142 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.295 142 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.295 142 G C -0.172 174.681 174.900 -0.078 0.000 1.300 142 G CA 0.173 45.118 45.100 -0.259 0.000 0.944 142 G HN 1.082 nan 8.290 nan 0.000 0.551 156 E N -0.857 119.336 120.200 -0.011 0.000 3.547 156 E HA -0.189 4.160 4.350 -0.000 0.000 0.300 156 E C 0.403 176.995 176.600 -0.012 0.000 0.857 156 E CA 1.025 57.418 56.400 -0.011 0.000 1.039 156 E CB -1.227 28.468 29.700 -0.008 0.000 1.524 156 E HN 0.928 nan 8.360 nan 0.000 0.457 157 G N 1.543 110.335 108.800 -0.013 0.000 3.064 157 G HA2 0.243 4.202 3.960 -0.000 0.000 0.286 157 G HA3 0.243 4.202 3.960 -0.000 0.000 0.286 157 G C -0.066 174.824 174.900 -0.017 0.000 0.834 157 G CA 0.189 45.280 45.100 -0.016 0.000 1.856 157 G HN 0.304 nan 8.290 nan 0.000 0.559 158 Q N 1.103 120.892 119.800 -0.018 0.000 2.418 158 Q HA 0.552 4.892 4.340 -0.000 0.000 0.276 158 Q C -0.408 175.579 176.000 -0.022 0.000 1.081 158 Q CA -1.217 54.572 55.803 -0.024 0.000 0.864 158 Q CB 1.339 30.056 28.738 -0.034 0.000 1.384 158 Q HN 0.164 nan 8.270 nan 0.000 0.467 159 L N 1.527 122.733 121.223 -0.029 0.000 2.706 159 L HA 0.011 4.351 4.340 -0.000 0.000 0.282 159 L C -0.730 176.138 176.870 -0.003 0.000 1.219 159 L CA 1.326 56.158 54.840 -0.013 0.000 0.935 159 L CB -0.158 41.892 42.059 -0.014 0.000 1.204 159 L HN 0.620 nan 8.230 nan 0.000 0.491 160 R N 5.281 125.782 120.500 0.001 0.000 2.912 160 R HA 0.762 5.102 4.340 -0.000 0.000 0.262 160 R C -1.244 175.040 176.300 -0.027 0.000 1.057 160 R CA -1.075 55.039 56.100 0.024 0.000 0.981 160 R CB 2.017 32.330 30.300 0.022 0.000 1.201 160 R HN 0.695 nan 8.270 nan 0.000 0.484 161 I N 0.917 121.496 120.570 0.014 0.000 2.710 161 I HA 0.207 4.377 4.170 -0.000 0.000 0.290 161 I C -0.797 175.396 176.117 0.126 0.000 1.318 161 I CA -0.321 60.917 61.300 -0.104 0.000 1.045 161 I CB 2.233 39.964 38.000 -0.448 0.000 1.307 161 I HN 0.860 nan 8.210 nan 0.000 0.424 162 S N 5.368 121.121 115.700 0.088 0.000 2.669 162 S HA 0.580 5.050 4.470 -0.000 0.000 0.270 162 S C 1.091 175.882 174.600 0.318 0.000 1.225 162 S CA 0.058 58.404 58.200 0.242 0.000 0.991 162 S CB 1.804 65.068 63.200 0.106 0.000 0.987 162 S HN 0.802 nan 8.310 nan 0.000 0.552 163 A N 1.001 124.067 122.820 0.410 0.000 1.877 163 A HA 0.014 4.334 4.320 -0.000 0.000 0.216 163 A C 2.156 179.847 177.584 0.178 0.000 1.186 163 A CA 1.590 53.851 52.037 0.373 0.000 0.620 163 A CB -1.414 17.756 19.000 0.283 0.000 0.822 163 A HN 0.778 nan 8.150 nan 0.000 0.443 164 V N 0.581 120.568 119.914 0.122 0.000 2.332 164 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 164 V C 2.329 178.441 176.094 0.031 0.000 1.055 164 V CA 2.364 64.703 62.300 0.065 0.000 1.038 164 V CB -1.160 30.692 31.823 0.049 0.000 0.651 164 V HN 0.753 nan 8.190 nan 0.000 0.450 165 N N -0.665 118.042 118.700 0.012 0.000 2.104 165 N HA -0.235 4.505 4.740 -0.000 0.000 0.190 165 N C 2.004 177.494 175.510 -0.033 0.000 1.024 165 N CA 1.265 54.289 53.050 -0.043 0.000 0.853 165 N CB -0.036 38.374 38.487 -0.129 0.000 1.008 165 N HN 0.494 nan 8.380 nan 0.000 0.424 166 Q N 0.051 119.829 119.800 -0.037 0.000 2.077 166 Q HA -0.163 4.176 4.340 -0.000 0.000 0.206 166 Q C 2.389 178.427 176.000 0.063 0.000 0.989 166 Q CA 1.941 57.748 55.803 0.006 0.000 0.853 166 Q CB -0.425 28.302 28.738 -0.017 0.000 0.907 166 Q HN 0.539 nan 8.270 nan 0.000 0.418 167 V N -1.800 118.123 119.914 0.015 0.000 2.407 167 V HA -0.145 3.975 4.120 -0.000 0.000 0.245 167 V C 1.877 177.853 176.094 -0.197 0.000 1.041 167 V CA 1.500 63.762 62.300 -0.064 0.000 1.040 167 V CB -0.810 31.013 31.823 -0.001 0.000 0.671 167 V HN 0.159 nan 8.190 nan 0.000 0.455 168 E N 0.183 120.317 120.200 -0.110 0.000 2.114 168 E HA -0.231 4.119 4.350 -0.000 0.000 0.199 168 E C 1.870 178.402 176.600 -0.114 0.000 1.008 168 E CA 2.053 58.380 56.400 -0.123 0.000 0.810 168 E CB -0.346 29.333 29.700 -0.035 0.000 0.739 168 E HN 0.723 nan 8.360 nan 0.000 0.456 169 F N 0.970 120.818 119.950 -0.170 0.000 2.098 169 F HA -0.090 4.437 4.527 -0.000 0.000 0.294 169 F C 1.888 177.557 175.800 -0.219 0.000 1.107 169 F CA 1.211 59.134 58.000 -0.129 0.000 1.234 169 F CB -0.212 38.779 39.000 -0.015 0.000 1.002 169 F HN -0.101 nan 8.300 nan 0.000 0.472 170 L N 0.152 121.188 121.223 -0.312 0.000 2.141 170 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 170 L C 2.457 178.882 176.870 -0.741 0.000 1.094 170 L CA 1.748 56.316 54.840 -0.453 0.000 0.763 170 L CB -0.863 41.157 42.059 -0.065 0.000 0.908 170 L HN 0.313 nan 8.230 nan 0.000 0.437 171 E N 0.242 119.884 120.200 -0.931 0.000 2.077 171 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 171 E C 2.191 178.437 176.600 -0.589 0.000 0.989 171 E CA 1.569 57.246 56.400 -1.205 0.000 0.800 171 E CB 0.152 29.007 29.700 -1.407 0.000 0.746 171 E HN 0.373 nan 8.360 nan 0.000 0.452 172 S N 0.967 116.366 115.700 -0.502 0.000 2.368 172 S HA -0.169 4.301 4.470 -0.000 0.000 0.225 172 S C 1.901 176.238 174.600 -0.437 0.000 1.030 172 S CA 1.111 59.083 58.200 -0.380 0.000 0.999 172 S CB -0.388 62.635 63.200 -0.295 0.000 0.844 172 S HN 0.333 nan 8.310 nan 0.000 0.459 173 L N 1.035 121.890 121.223 -0.615 0.000 2.012 173 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 173 L C 2.102 178.700 176.870 -0.454 0.000 1.073 173 L CA 1.829 56.323 54.840 -0.576 0.000 0.748 173 L CB -0.997 40.642 42.059 -0.699 0.000 0.891 173 L HN 0.356 nan 8.230 nan 0.000 0.431 174 Y N 0.120 120.004 120.300 -0.694 0.000 2.165 174 Y HA -0.196 4.354 4.550 -0.000 0.000 0.286 174 Y C 1.825 177.515 175.900 -0.350 0.000 1.155 174 Y CA 2.056 59.763 58.100 -0.655 0.000 1.164 174 Y CB -0.276 37.677 38.460 -0.845 0.000 0.978 174 Y HN 0.252 nan 8.280 nan 0.000 0.513 175 L N 0.856 121.833 121.223 -0.410 0.000 2.611 175 L HA 0.051 4.391 4.340 -0.000 0.000 0.229 175 L C 0.094 176.794 176.870 -0.283 0.000 1.137 175 L CA 0.288 54.905 54.840 -0.371 0.000 0.901 175 L CB -0.451 41.495 42.059 -0.189 0.000 1.098 175 L HN 0.228 nan 8.230 nan 0.000 0.456 176 N N 0.584 119.112 118.700 -0.286 0.000 2.735 176 N HA -0.201 4.539 4.740 -0.000 0.000 0.248 176 N C 0.533 175.944 175.510 -0.164 0.000 1.083 176 N CA 0.899 53.822 53.050 -0.212 0.000 0.703 176 N CB -1.108 37.276 38.487 -0.172 0.000 1.005 176 N HN 0.489 nan 8.380 nan 0.000 0.550 177 K N -0.187 120.106 120.400 -0.178 0.000 2.358 177 K HA 0.218 4.538 4.320 -0.000 0.000 0.197 177 K C 0.878 177.424 176.600 -0.089 0.000 1.025 177 K CA -0.077 56.138 56.287 -0.119 0.000 1.104 177 K CB 0.708 33.139 32.500 -0.115 0.000 0.855 177 K HN 0.222 nan 8.250 nan 0.000 0.531 178 L N 1.874 123.009 121.223 -0.147 0.000 2.483 178 L HA 0.003 4.343 4.340 -0.000 0.000 0.276 178 L C 0.452 177.362 176.870 0.068 0.000 1.213 178 L CA -0.001 54.780 54.840 -0.099 0.000 0.843 178 L CB 0.637 42.451 42.059 -0.408 0.000 1.107 178 L HN 0.018 nan 8.230 nan 0.000 0.487 179 S N 2.669 118.537 115.700 0.280 0.000 3.944 179 S HA 0.407 4.877 4.470 -0.000 0.000 0.215 179 S C 0.130 174.951 174.600 0.369 0.000 1.220 179 S CA -0.218 58.150 58.200 0.280 0.000 0.950 179 S CB -0.606 62.738 63.200 0.240 0.000 1.615 179 S HN 0.641 nan 8.310 nan 0.000 0.466 180 A N 1.680 124.625 122.820 0.208 0.000 2.597 180 A HA 0.674 4.994 4.320 -0.000 0.000 0.292 180 A C -0.059 177.565 177.584 0.068 0.000 1.057 180 A CA -0.969 51.173 52.037 0.176 0.000 0.674 180 A CB 0.400 19.483 19.000 0.137 0.000 1.278 180 A HN 0.593 nan 8.150 nan 0.000 0.416 181 S N 0.718 116.449 115.700 0.053 0.000 2.549 181 S HA 0.191 4.661 4.470 -0.000 0.000 0.286 181 S C 1.005 175.597 174.600 -0.013 0.000 1.314 181 S CA 0.539 58.750 58.200 0.019 0.000 1.062 181 S CB 0.992 64.204 63.200 0.020 0.000 0.865 181 S HN 1.013 nan 8.310 nan 0.000 0.498 182 K N 2.016 122.401 120.400 -0.025 0.000 2.074 182 K HA -0.264 4.056 4.320 -0.000 0.000 0.209 182 K C 2.052 178.628 176.600 -0.040 0.000 1.048 182 K CA 2.022 58.281 56.287 -0.047 0.000 0.926 182 K CB -0.357 32.115 32.500 -0.048 0.000 0.713 182 K HN 0.876 nan 8.250 nan 0.000 0.444 183 E N 0.026 120.211 120.200 -0.024 0.000 2.114 183 E HA -0.260 4.090 4.350 -0.000 0.000 0.199 183 E C 1.624 178.212 176.600 -0.020 0.000 1.008 183 E CA 1.644 58.033 56.400 -0.018 0.000 0.810 183 E CB 0.017 29.711 29.700 -0.010 0.000 0.739 183 E HN 0.391 nan 8.360 nan 0.000 0.456 184 N N 0.162 118.850 118.700 -0.020 0.000 2.171 184 N HA -0.118 4.621 4.740 -0.000 0.000 0.184 184 N C 1.791 177.282 175.510 -0.032 0.000 1.021 184 N CA 0.902 53.940 53.050 -0.021 0.000 0.854 184 N CB -0.243 38.235 38.487 -0.015 0.000 0.994 184 N HN 0.231 nan 8.380 nan 0.000 0.426 185 Q N 0.597 120.362 119.800 -0.057 0.000 2.084 185 Q HA 0.005 4.345 4.340 -0.000 0.000 0.202 185 Q C 2.177 178.155 176.000 -0.037 0.000 0.978 185 Q CA 0.972 56.724 55.803 -0.086 0.000 0.844 185 Q CB -0.137 28.518 28.738 -0.138 0.000 0.898 185 Q HN 0.311 nan 8.270 nan 0.000 0.426 186 L N -0.071 121.136 121.223 -0.027 0.000 2.017 186 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 186 L C 2.214 179.107 176.870 0.038 0.000 1.073 186 L CA 1.085 55.930 54.840 0.008 0.000 0.745 186 L CB -0.422 41.635 42.059 -0.003 0.000 0.894 186 L HN 0.288 nan 8.230 nan 0.000 0.432 187 I N -0.908 119.672 120.570 0.017 0.000 2.091 187 I HA -0.328 3.842 4.170 -0.000 0.000 0.239 187 I C 2.413 178.563 176.117 0.056 0.000 1.061 187 I CA 1.478 62.790 61.300 0.020 0.000 1.317 187 I CB -0.403 37.593 38.000 -0.008 0.000 1.031 187 I HN 0.016 nan 8.210 nan 0.000 0.401 188 V N 0.518 120.464 119.914 0.054 0.000 2.407 188 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 188 V C 2.389 178.566 176.094 0.137 0.000 1.055 188 V CA 1.795 64.144 62.300 0.081 0.000 1.049 188 V CB -0.762 31.087 31.823 0.044 0.000 0.662 188 V HN 0.372 nan 8.190 nan 0.000 0.455 189 K N -0.005 120.494 120.400 0.165 0.000 2.074 189 K HA -0.258 4.061 4.320 -0.000 0.000 0.209 189 K C 2.285 179.102 176.600 0.362 0.000 1.048 189 K CA 2.013 58.486 56.287 0.309 0.000 0.926 189 K CB -0.213 32.447 32.500 0.267 0.000 0.713 189 K HN 0.529 nan 8.250 nan 0.000 0.444 190 E N 0.178 120.511 120.200 0.221 0.000 2.107 190 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 190 E C 1.804 178.456 176.600 0.086 0.000 0.982 190 E CA 0.758 57.244 56.400 0.142 0.000 0.809 190 E CB 0.004 29.763 29.700 0.098 0.000 0.756 190 E HN 0.339 nan 8.360 nan 0.000 0.459 191 A N 0.578 123.459 122.820 0.103 0.000 2.125 191 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 191 A C 1.938 179.574 177.584 0.086 0.000 1.156 191 A CA 0.822 52.917 52.037 0.097 0.000 0.671 191 A CB -0.262 18.810 19.000 0.121 0.000 0.794 191 A HN 0.273 nan 8.150 nan 0.000 0.459 192 L N -0.539 120.740 121.223 0.093 0.000 2.554 192 L HA 0.091 4.431 4.340 -0.000 0.000 0.225 192 L C 0.156 176.978 176.870 -0.080 0.000 1.104 192 L CA -0.314 54.562 54.840 0.059 0.000 0.866 192 L CB 0.270 42.400 42.059 0.118 0.000 1.047 192 L HN 0.037 nan 8.230 nan 0.000 0.468 193 V N 1.332 121.126 119.914 -0.200 0.000 2.506 193 V HA -0.121 3.998 4.120 -0.000 0.000 0.296 193 V C 1.517 177.518 176.094 -0.155 0.000 1.004 193 V CA 1.349 63.422 62.300 -0.379 0.000 1.150 193 V CB 0.291 31.927 31.823 -0.312 0.000 0.911 193 V HN 0.504 nan 8.190 nan 0.000 0.476 194 T N 0.902 115.384 114.554 -0.119 0.000 2.999 194 T HA 0.258 4.608 4.350 -0.000 0.000 0.247 194 T C 0.412 175.122 174.700 0.016 0.000 1.012 194 T CA -0.041 62.065 62.100 0.009 0.000 1.048 194 T CB 0.698 69.644 68.868 0.130 0.000 1.020 194 T HN 0.600 nan 8.240 nan 0.000 0.478 195 E N 0.120 120.317 120.200 -0.006 0.000 2.340 195 E HA 0.665 5.015 4.350 -0.000 0.000 0.273 195 E C -1.984 174.566 176.600 -0.084 0.000 0.891 195 E CA -1.054 55.348 56.400 0.003 0.000 0.757 195 E CB 2.462 32.230 29.700 0.112 0.000 1.231 195 E HN 0.391 nan 8.360 nan 0.000 0.439 196 A N 1.628 124.360 122.820 -0.147 0.000 2.427 196 A HA 0.846 5.165 4.320 -0.000 0.000 0.298 196 A C -1.460 175.916 177.584 -0.347 0.000 1.036 196 A CA -0.069 51.827 52.037 -0.235 0.000 0.701 196 A CB 1.640 20.553 19.000 -0.145 0.000 1.250 196 A HN 0.569 nan 8.150 nan 0.000 0.412 197 A N 2.722 125.221 122.820 -0.535 0.000 2.566 197 A HA 0.883 5.203 4.320 -0.000 0.000 0.292 197 A C -2.356 175.051 177.584 -0.294 0.000 1.112 197 A CA -1.457 50.296 52.037 -0.473 0.000 0.707 197 A CB 0.530 19.065 19.000 -0.775 0.000 1.302 197 A HN 0.429 nan 8.150 nan 0.000 0.409 198 P HA -0.143 nan 4.420 nan 0.000 0.216 198 P C 0.675 177.953 177.300 -0.038 0.000 1.150 198 P CA 1.451 64.508 63.100 -0.073 0.000 0.843 198 P CB 0.365 32.044 31.700 -0.035 0.000 0.787 199 E N -2.209 117.980 120.200 -0.019 0.000 2.476 199 E HA 0.095 4.445 4.350 -0.000 0.000 0.199 199 E C 0.372 177.098 176.600 0.211 0.000 1.021 199 E CA 0.164 56.625 56.400 0.101 0.000 0.907 199 E CB 0.204 29.994 29.700 0.150 0.000 0.974 199 E HN 0.469 nan 8.360 nan 0.000 0.489 200 Y N -1.950 118.367 120.300 0.029 0.000 2.725 200 Y HA 0.656 5.206 4.550 -0.000 0.000 0.333 200 Y C -1.746 174.172 175.900 0.030 0.000 1.242 200 Y CA -1.652 56.471 58.100 0.039 0.000 1.059 200 Y CB 1.082 39.559 38.460 0.028 0.000 1.306 200 Y HN -0.193 nan 8.280 nan 0.000 0.454 201 L N 1.742 123.087 121.223 0.204 0.000 2.562 201 L HA 0.706 5.046 4.340 -0.000 0.000 0.266 201 L C -1.928 175.019 176.870 0.129 0.000 0.949 201 L CA -0.472 54.409 54.840 0.068 0.000 0.879 201 L CB 2.246 44.337 42.059 0.054 0.000 1.278 201 L HN 0.677 nan 8.230 nan 0.000 0.404 202 V N 4.449 124.393 119.914 0.051 0.000 2.347 202 V HA 0.455 4.575 4.120 -0.000 0.000 0.280 202 V C -0.204 175.757 176.094 -0.222 0.000 1.021 202 V CA -0.560 61.742 62.300 0.005 0.000 0.847 202 V CB 1.145 33.047 31.823 0.131 0.000 0.990 202 V HN 0.622 nan 8.190 nan 0.000 0.444 203 H N 3.438 122.206 119.070 -0.502 0.000 2.527 203 H HA 0.642 5.198 4.556 -0.000 0.000 0.321 203 H C 0.129 175.149 175.328 -0.512 0.000 1.087 203 H CA -0.106 55.551 56.048 -0.652 0.000 1.337 203 H CB 1.943 30.834 29.762 -1.450 0.000 1.440 203 H HN 0.745 nan 8.280 nan 0.000 0.490 204 S N 2.888 118.510 115.700 -0.130 0.000 2.565 204 S HA 0.548 5.018 4.470 -0.000 0.000 0.269 204 S C -1.250 173.428 174.600 0.129 0.000 1.153 204 S CA -1.070 57.104 58.200 -0.044 0.000 0.835 204 S CB 3.262 66.540 63.200 0.130 0.000 1.122 204 S HN 0.521 nan 8.310 nan 0.000 0.462 205 K N 0.997 121.503 120.400 0.175 0.000 2.498 205 K HA 0.681 5.001 4.320 -0.000 0.000 0.254 205 K C -0.773 176.102 176.600 0.458 0.000 0.933 205 K CA -0.067 56.380 56.287 0.266 0.000 0.806 205 K CB 2.095 34.682 32.500 0.146 0.000 1.301 205 K HN 1.034 nan 8.250 nan 0.000 0.432 206 T N -0.408 114.406 114.554 0.434 0.000 2.925 206 T HA 0.863 5.213 4.350 -0.000 0.000 0.285 206 T C 0.178 175.100 174.700 0.370 0.000 1.021 206 T CA -0.701 61.682 62.100 0.472 0.000 1.042 206 T CB 1.622 70.689 68.868 0.333 0.000 1.037 206 T HN 0.559 nan 8.240 nan 0.000 0.481 207 G N 0.452 109.534 108.800 0.470 0.000 2.563 207 G HA2 0.672 4.631 3.960 -0.000 0.000 0.302 207 G HA3 0.672 4.631 3.960 -0.000 0.000 0.302 207 G C -2.006 173.235 174.900 0.569 0.000 1.301 207 G CA -0.865 44.507 45.100 0.453 0.000 0.965 207 G HN 0.775 nan 8.290 nan 0.000 0.480 208 F N 1.626 121.742 119.950 0.277 0.000 3.055 208 F HA 0.358 4.885 4.527 -0.000 0.000 0.358 208 F C 0.969 176.876 175.800 0.179 0.000 1.262 208 F CA -0.936 57.192 58.000 0.213 0.000 1.172 208 F CB 1.435 40.531 39.000 0.160 0.000 1.503 208 F HN 0.519 nan 8.300 nan 0.000 0.621 209 S N 3.035 118.593 115.700 -0.237 0.000 2.453 209 S HA 0.556 5.026 4.470 -0.000 0.000 0.231 209 S C 0.916 175.205 174.600 -0.518 0.000 1.005 209 S CA 0.609 58.657 58.200 -0.255 0.000 0.949 209 S CB -0.383 62.777 63.200 -0.067 0.000 0.774 209 S HN 1.951 nan 8.310 nan 0.000 0.510 210 G N 0.298 108.386 108.800 -1.186 0.000 2.353 210 G HA2 0.250 4.210 3.960 -0.000 0.000 0.424 210 G HA3 0.250 4.210 3.960 -0.000 0.000 0.424 210 G C -0.361 174.243 174.900 -0.493 0.000 1.320 210 G CA -0.528 44.042 45.100 -0.884 0.000 0.995 210 G HN 1.137 nan 8.290 nan 0.000 0.580 211 V N -0.916 118.951 119.914 -0.077 0.000 3.816 211 V HA 0.801 4.921 4.120 -0.000 0.000 0.281 211 V C 1.212 177.334 176.094 0.047 0.000 1.027 211 V CA 0.795 63.160 62.300 0.109 0.000 1.032 211 V CB 0.575 32.471 31.823 0.123 0.000 1.226 211 V HN 2.340 nan 8.190 nan 0.000 0.448 212 G N -1.280 107.560 108.800 0.066 0.000 2.498 212 G HA2 0.568 4.528 3.960 -0.000 0.000 0.312 212 G HA3 0.568 4.528 3.960 -0.000 0.000 0.312 212 G C -0.107 174.814 174.900 0.036 0.000 1.230 212 G CA 0.008 45.137 45.100 0.047 0.000 0.968 212 G HN 0.953 nan 8.290 nan 0.000 0.481 213 T N 0.654 115.225 114.554 0.029 0.000 3.243 213 T HA 0.283 4.633 4.350 -0.000 0.000 0.264 213 T C 1.027 175.741 174.700 0.025 0.000 1.000 213 T CA 0.054 62.169 62.100 0.024 0.000 0.901 213 T CB 0.120 68.999 68.868 0.019 0.000 1.083 213 T HN 0.709 nan 8.240 nan 0.000 0.559 214 E N 0.699 120.916 120.200 0.029 0.000 4.609 214 E HA -0.306 4.044 4.350 -0.000 0.000 0.178 214 E C 1.529 178.145 176.600 0.026 0.000 1.274 214 E CA 2.018 58.434 56.400 0.027 0.000 2.344 214 E CB -1.565 28.148 29.700 0.022 0.000 1.833 214 E HN 0.499 nan 8.360 nan 0.000 0.404 215 S N 0.887 116.601 115.700 0.023 0.000 2.406 215 S HA -0.039 4.431 4.470 -0.000 0.000 0.224 215 S C 0.522 175.137 174.600 0.026 0.000 1.030 215 S CA 0.904 59.117 58.200 0.022 0.000 0.958 215 S CB -0.007 63.204 63.200 0.018 0.000 0.811 215 S HN 0.382 nan 8.310 nan 0.000 0.489 216 N N 1.798 120.515 118.700 0.028 0.000 2.576 216 N HA 0.403 5.143 4.740 -0.000 0.000 0.269 216 N C -3.406 172.126 175.510 0.038 0.000 1.058 216 N CA -1.379 51.691 53.050 0.034 0.000 0.860 216 N CB 1.652 40.156 38.487 0.028 0.000 1.249 216 N HN 0.160 nan 8.380 nan 0.000 0.525 217 P HA 0.358 nan 4.420 nan 0.000 0.285 217 P C 0.446 177.774 177.300 0.046 0.000 1.280 217 P CA -0.174 62.953 63.100 0.046 0.000 0.862 217 P CB 1.242 32.969 31.700 0.046 0.000 1.153 218 G N -0.211 108.612 108.800 0.038 0.000 2.572 218 G HA2 0.403 4.363 3.960 -0.000 0.000 0.261 218 G HA3 0.403 4.363 3.960 -0.000 0.000 0.261 218 G C -0.759 174.161 174.900 0.032 0.000 1.197 218 G CA -0.403 44.707 45.100 0.016 0.000 0.870 218 G HN 0.442 nan 8.290 nan 0.000 0.548 219 V N 0.475 120.401 119.914 0.020 0.000 2.472 219 V HA 0.723 4.843 4.120 -0.000 0.000 0.290 219 V C 0.254 176.392 176.094 0.073 0.000 1.037 219 V CA -0.423 61.825 62.300 -0.087 0.000 0.908 219 V CB 1.333 33.043 31.823 -0.188 0.000 0.985 219 V HN 1.119 nan 8.190 nan 0.000 0.454 220 A N 6.326 129.139 122.820 -0.011 0.000 2.303 220 A HA 0.749 5.068 4.320 -0.000 0.000 0.320 220 A C -1.312 176.310 177.584 0.063 0.000 1.192 220 A CA -0.555 51.602 52.037 0.201 0.000 0.821 220 A CB 0.588 19.711 19.000 0.205 0.000 1.188 220 A HN 0.895 nan 8.150 nan 0.000 0.492 221 W N 1.007 122.495 121.300 0.313 0.000 2.639 221 W HA 0.662 5.321 4.660 -0.000 0.000 0.347 221 W C -0.734 176.116 176.519 0.553 0.000 1.067 221 W CA 0.014 57.575 57.345 0.361 0.000 1.218 221 W CB 1.792 31.421 29.460 0.283 0.000 1.393 221 W HN 0.708 nan 8.180 nan 0.000 0.557 222 W N 4.173 125.911 121.300 0.729 0.000 3.211 222 W HA 0.574 5.234 4.660 -0.000 0.000 0.335 222 W C -1.655 175.254 176.519 0.651 0.000 1.113 222 W CA -1.489 56.215 57.345 0.597 0.000 1.235 222 W CB 0.925 30.681 29.460 0.492 0.000 1.365 222 W HN 0.292 nan 8.180 nan 0.000 0.476 223 V N 3.640 123.640 119.914 0.144 0.000 3.114 223 V HA 1.083 5.203 4.120 -0.000 0.000 0.308 223 V C -0.209 175.419 176.094 -0.778 0.000 1.168 223 V CA -0.244 61.913 62.300 -0.239 0.000 1.015 223 V CB 1.237 33.061 31.823 0.003 0.000 1.050 223 V HN 1.442 nan 8.190 nan 0.000 0.433 224 G N 1.249 109.293 108.800 -1.260 0.000 2.351 224 G HA2 0.498 4.457 3.960 -0.000 0.000 0.279 224 G HA3 0.498 4.457 3.960 -0.000 0.000 0.279 224 G C -1.864 172.645 174.900 -0.651 0.000 1.297 224 G CA -0.020 44.572 45.100 -0.845 0.000 0.886 224 G HN 2.346 nan 8.290 nan 0.000 0.493 225 W N -0.976 120.164 121.300 -0.267 0.000 3.118 225 W HA 0.785 5.445 4.660 -0.000 0.000 0.328 225 W C -1.362 175.228 176.519 0.118 0.000 1.239 225 W CA -1.412 55.900 57.345 -0.055 0.000 1.176 225 W CB 1.385 30.717 29.460 -0.214 0.000 1.433 225 W HN 0.512 nan 8.180 nan 0.000 0.562 226 V N 2.832 122.890 119.914 0.240 0.000 2.513 226 V HA 0.366 4.486 4.120 -0.000 0.000 0.299 226 V C -0.218 176.008 176.094 0.220 0.000 1.035 226 V CA -1.008 61.403 62.300 0.185 0.000 0.889 226 V CB 1.670 33.587 31.823 0.157 0.000 0.988 226 V HN 0.573 nan 8.190 nan 0.000 0.440 227 E N 3.992 124.334 120.200 0.236 0.000 2.092 227 E HA 0.510 4.860 4.350 -0.000 0.000 0.271 227 E C -0.873 175.870 176.600 0.238 0.000 0.919 227 E CA -0.837 55.694 56.400 0.218 0.000 0.760 227 E CB 2.097 31.953 29.700 0.259 0.000 1.106 227 E HN 0.618 nan 8.360 nan 0.000 0.408 228 K N 3.835 124.376 120.400 0.235 0.000 2.324 228 K HA 0.194 4.514 4.320 -0.000 0.000 0.253 228 K C 0.142 176.848 176.600 0.178 0.000 0.932 228 K CA -0.376 56.045 56.287 0.223 0.000 0.799 228 K CB 1.936 34.544 32.500 0.180 0.000 1.154 228 K HN 0.646 nan 8.250 nan 0.000 0.425 229 E N 0.450 120.737 120.200 0.145 0.000 3.401 229 E HA -0.359 3.990 4.350 -0.000 0.000 0.352 229 E C 0.251 176.910 176.600 0.097 0.000 1.523 229 E CA 2.713 59.178 56.400 0.108 0.000 1.794 229 E CB -1.010 28.748 29.700 0.096 0.000 1.792 229 E HN 0.866 nan 8.360 nan 0.000 0.471 230 T N -1.152 113.447 114.554 0.075 0.000 3.107 230 T HA 0.202 4.552 4.350 -0.000 0.000 0.249 230 T C 0.503 175.222 174.700 0.032 0.000 1.096 230 T CA 0.769 62.904 62.100 0.058 0.000 1.012 230 T CB 0.318 69.212 68.868 0.044 0.000 0.977 230 T HN 0.227 nan 8.240 nan 0.000 0.527 231 E N 0.922 121.135 120.200 0.021 0.000 2.248 231 E HA 0.574 4.924 4.350 -0.000 0.000 0.272 231 E C -1.209 175.291 176.600 -0.167 0.000 1.008 231 E CA -0.829 55.510 56.400 -0.102 0.000 0.856 231 E CB 1.657 31.291 29.700 -0.109 0.000 1.120 231 E HN 0.130 nan 8.360 nan 0.000 0.397 232 V N 3.766 123.419 119.914 -0.436 0.000 2.656 232 V HA 0.393 4.512 4.120 -0.000 0.000 0.307 232 V C -1.256 174.348 176.094 -0.817 0.000 1.051 232 V CA -0.759 61.219 62.300 -0.536 0.000 0.893 232 V CB 1.344 32.699 31.823 -0.780 0.000 0.999 232 V HN 0.595 nan 8.190 nan 0.000 0.426 233 Y N 3.521 123.603 120.300 -0.365 0.000 2.376 233 Y HA 0.608 5.157 4.550 -0.000 0.000 0.326 233 Y C -0.400 175.411 175.900 -0.150 0.000 0.970 233 Y CA -0.643 57.341 58.100 -0.193 0.000 1.248 233 Y CB 1.230 39.689 38.460 -0.002 0.000 1.117 233 Y HN 0.513 nan 8.280 nan 0.000 0.476 234 F N 5.026 125.080 119.950 0.173 0.000 2.420 234 F HA 0.434 4.961 4.527 -0.000 0.000 0.352 234 F C -0.113 175.776 175.800 0.149 0.000 1.108 234 F CA -1.088 56.977 58.000 0.108 0.000 1.162 234 F CB 0.284 39.253 39.000 -0.051 0.000 1.118 234 F HN 0.309 nan 8.300 nan 0.000 0.510 235 F N 0.892 120.958 119.950 0.192 0.000 2.588 235 F HA 0.942 5.469 4.527 -0.000 0.000 0.310 235 F C -1.197 174.606 175.800 0.005 0.000 1.082 235 F CA -1.506 56.478 58.000 -0.028 0.000 0.929 235 F CB 1.308 40.258 39.000 -0.083 0.000 1.254 235 F HN 0.572 nan 8.300 nan 0.000 0.455 236 A N 3.185 126.049 122.820 0.074 0.000 2.414 236 A HA 0.827 5.147 4.320 -0.000 0.000 0.306 236 A C -2.262 175.586 177.584 0.439 0.000 1.054 236 A CA -0.653 51.535 52.037 0.253 0.000 0.724 236 A CB 1.375 20.537 19.000 0.269 0.000 1.267 236 A HN 1.017 nan 8.150 nan 0.000 0.418 237 F N 2.323 122.579 119.950 0.509 0.000 2.578 237 F HA 0.672 5.199 4.527 -0.000 0.000 0.311 237 F C -0.720 175.223 175.800 0.238 0.000 1.094 237 F CA -0.493 57.793 58.000 0.477 0.000 0.923 237 F CB 2.058 41.457 39.000 0.665 0.000 1.230 237 F HN 0.804 nan 8.300 nan 0.000 0.450 238 N N 4.885 122.949 118.700 -1.061 0.000 2.331 238 N HA 0.671 5.410 4.740 -0.000 0.000 0.280 238 N C -1.703 173.087 175.510 -1.201 0.000 1.155 238 N CA -0.944 51.370 53.050 -1.227 0.000 0.822 238 N CB 2.031 39.434 38.487 -1.806 0.000 1.619 238 N HN 0.729 nan 8.380 nan 0.000 0.476 239 M N -1.179 117.980 119.600 -0.734 0.000 2.550 239 M HA 0.618 5.098 4.480 -0.000 0.000 0.292 239 M C -1.790 174.352 176.300 -0.263 0.000 1.221 239 M CA -0.855 54.232 55.300 -0.355 0.000 0.873 239 M CB 2.063 34.672 32.600 0.014 0.000 1.727 239 M HN 0.173 nan 8.290 nan 0.000 0.459 240 D N 2.875 123.180 120.400 -0.157 0.000 2.343 240 D HA 0.456 5.096 4.640 -0.000 0.000 0.255 240 D C -1.050 175.256 176.300 0.011 0.000 1.187 240 D CA 0.312 54.268 54.000 -0.073 0.000 0.875 240 D CB 1.339 42.125 40.800 -0.023 0.000 1.136 240 D HN 0.706 nan 8.370 nan 0.000 0.469 241 I N 1.555 122.156 120.570 0.052 0.000 2.466 241 I HA 0.197 4.367 4.170 -0.000 0.000 0.289 241 I C -0.299 175.887 176.117 0.116 0.000 1.026 241 I CA -0.595 60.769 61.300 0.106 0.000 1.078 241 I CB 1.534 39.642 38.000 0.181 0.000 1.249 241 I HN 0.148 nan 8.210 nan 0.000 0.429 242 D N 4.063 124.517 120.400 0.089 0.000 2.479 242 D HA 0.120 4.760 4.640 -0.000 0.000 0.221 242 D C -0.094 176.255 176.300 0.081 0.000 1.104 242 D CA 0.158 54.206 54.000 0.079 0.000 0.849 242 D CB 0.104 40.936 40.800 0.053 0.000 1.072 242 D HN 0.356 nan 8.370 nan 0.000 0.502 243 N N 0.700 119.444 118.700 0.074 0.000 2.448 243 N HA 0.093 4.833 4.740 -0.000 0.000 0.279 243 N C 0.079 175.613 175.510 0.040 0.000 1.025 243 N CA -0.301 52.781 53.050 0.053 0.000 0.898 243 N CB 2.091 40.594 38.487 0.027 0.000 1.303 243 N HN -0.050 nan 8.380 nan 0.000 0.495 244 E N 1.443 121.671 120.200 0.046 0.000 2.333 244 E HA -0.145 4.204 4.350 -0.000 0.000 0.198 244 E C 0.960 177.516 176.600 -0.074 0.000 1.007 244 E CA 0.985 57.375 56.400 -0.016 0.000 0.845 244 E CB 0.293 30.006 29.700 0.023 0.000 0.766 244 E HN 0.733 nan 8.360 nan 0.000 0.507 245 S N 0.621 116.295 115.700 -0.043 0.000 2.419 245 S HA -0.146 4.323 4.470 -0.000 0.000 0.235 245 S C 1.350 175.907 174.600 -0.072 0.000 1.019 245 S CA 0.901 59.068 58.200 -0.055 0.000 0.982 245 S CB -0.199 62.979 63.200 -0.035 0.000 0.789 245 S HN 0.157 nan 8.310 nan 0.000 0.490 246 K N 0.518 120.879 120.400 -0.064 0.000 2.684 246 K HA 0.363 4.683 4.320 -0.000 0.000 0.215 246 K C 0.805 177.344 176.600 -0.101 0.000 1.073 246 K CA -0.215 56.031 56.287 -0.069 0.000 1.197 246 K CB 0.193 32.673 32.500 -0.033 0.000 0.955 246 K HN 0.179 nan 8.250 nan 0.000 0.473 247 L N 2.239 123.366 121.223 -0.159 0.000 2.131 247 L HA 0.014 4.354 4.340 -0.000 0.000 0.206 247 L C -1.126 175.615 176.870 -0.215 0.000 1.087 247 L CA 1.080 55.776 54.840 -0.240 0.000 0.767 247 L CB -0.437 41.384 42.059 -0.396 0.000 0.917 247 L HN 0.078 nan 8.230 nan 0.000 0.441 248 P HA -0.159 nan 4.420 nan 0.000 0.228 248 P C 1.843 178.999 177.300 -0.239 0.000 1.151 248 P CA 1.230 64.198 63.100 -0.218 0.000 0.770 248 P CB 0.013 31.603 31.700 -0.183 0.000 0.786 249 L N 0.263 121.366 121.223 -0.200 0.000 2.217 249 L HA -0.053 4.287 4.340 -0.000 0.000 0.211 249 L C 2.912 179.603 176.870 -0.299 0.000 1.107 249 L CA 0.970 55.678 54.840 -0.220 0.000 0.783 249 L CB -0.697 41.276 42.059 -0.144 0.000 0.919 249 L HN -0.001 nan 8.230 nan 0.000 0.442 250 R N 0.444 120.819 120.500 -0.208 0.000 2.241 250 R HA -0.200 4.140 4.340 -0.000 0.000 0.224 250 R C 1.937 177.961 176.300 -0.460 0.000 1.101 250 R CA 1.539 57.529 56.100 -0.184 0.000 0.995 250 R CB -0.146 30.240 30.300 0.143 0.000 0.870 250 R HN 0.268 nan 8.270 nan 0.000 0.463 251 K N 0.585 120.669 120.400 -0.526 0.000 2.344 251 K HA 0.041 4.360 4.320 -0.000 0.000 0.200 251 K C 1.937 178.215 176.600 -0.537 0.000 1.132 251 K CA 0.700 56.530 56.287 -0.761 0.000 0.935 251 K CB 0.385 32.359 32.500 -0.876 0.000 1.089 251 K HN 0.204 nan 8.250 nan 0.000 0.496 252 S N 0.130 115.568 115.700 -0.437 0.000 2.515 252 S HA -0.027 4.443 4.470 -0.000 0.000 0.231 252 S C 1.720 176.083 174.600 -0.394 0.000 0.987 252 S CA 0.633 58.620 58.200 -0.354 0.000 0.936 252 S CB -0.273 62.756 63.200 -0.284 0.000 0.766 252 S HN 0.290 nan 8.310 nan 0.000 0.528 253 I N 1.426 121.682 120.570 -0.523 0.000 2.512 253 I HA 0.123 4.293 4.170 -0.000 0.000 0.247 253 I C -0.990 174.691 176.117 -0.727 0.000 1.094 253 I CA -0.474 60.447 61.300 -0.630 0.000 1.427 253 I CB -0.643 36.908 38.000 -0.748 0.000 1.149 253 I HN 0.151 nan 8.210 nan 0.000 0.438 254 P HA -0.147 nan 4.420 nan 0.000 0.217 254 P C 1.532 178.432 177.300 -0.667 0.000 1.148 254 P CA 1.584 64.169 63.100 -0.858 0.000 0.828 254 P CB -0.122 31.461 31.700 -0.195 0.000 0.783 255 T N -0.513 113.800 114.554 -0.402 0.000 2.643 255 T HA -0.123 4.227 4.350 -0.000 0.000 0.264 255 T C 1.650 176.131 174.700 -0.365 0.000 1.045 255 T CA 1.231 63.142 62.100 -0.316 0.000 1.155 255 T CB -0.510 68.225 68.868 -0.221 0.000 0.863 255 T HN 0.181 nan 8.240 nan 0.000 0.420 256 K N 0.319 120.496 120.400 -0.371 0.000 2.442 256 K HA 0.140 4.460 4.320 -0.000 0.000 0.198 256 K C 1.929 178.310 176.600 -0.364 0.000 1.042 256 K CA 0.534 56.630 56.287 -0.318 0.000 0.958 256 K CB -0.114 32.224 32.500 -0.270 0.000 0.766 256 K HN 0.389 nan 8.250 nan 0.000 0.474 257 I N 0.069 120.315 120.570 -0.539 0.000 2.585 257 I HA -0.137 4.033 4.170 -0.000 0.000 0.254 257 I C 2.103 177.878 176.117 -0.569 0.000 1.129 257 I CA 0.639 61.535 61.300 -0.674 0.000 1.455 257 I CB 0.100 37.412 38.000 -1.146 0.000 1.111 257 I HN 0.115 nan 8.210 nan 0.000 0.433 258 M N -0.105 119.170 119.600 -0.543 0.000 2.394 258 M HA -0.140 4.340 4.480 -0.000 0.000 0.264 258 M C 1.837 177.950 176.300 -0.312 0.000 1.073 258 M CA 1.447 56.508 55.300 -0.398 0.000 1.111 258 M CB -0.204 32.157 32.600 -0.399 0.000 1.401 258 M HN 0.174 nan 8.290 nan 0.000 0.448 259 E N -0.382 119.648 120.200 -0.284 0.000 2.107 259 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 259 E C 0.987 177.490 176.600 -0.161 0.000 0.982 259 E CA 0.736 57.008 56.400 -0.213 0.000 0.809 259 E CB 0.123 29.708 29.700 -0.191 0.000 0.756 259 E HN 0.220 nan 8.360 nan 0.000 0.459 260 S N 0.598 116.201 115.700 -0.161 0.000 2.667 260 S HA 0.069 4.539 4.470 -0.000 0.000 0.251 260 S C 0.475 175.058 174.600 -0.028 0.000 1.075 260 S CA 0.069 58.220 58.200 -0.082 0.000 1.130 260 S CB 0.059 63.223 63.200 -0.060 0.000 0.795 260 S HN 0.178 nan 8.310 nan 0.000 0.462 261 E N -0.863 119.296 120.200 -0.068 0.000 2.576 261 E HA 0.226 4.576 4.350 -0.000 0.000 0.214 261 E C 1.357 177.918 176.600 -0.065 0.000 0.859 261 E CA 0.685 57.080 56.400 -0.010 0.000 1.399 261 E CB 0.957 30.663 29.700 0.010 0.000 1.374 261 E HN 0.469 nan 8.360 nan 0.000 0.718 262 G N 1.388 110.110 108.800 -0.130 0.000 2.541 262 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.201 262 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.201 262 G C 1.249 176.017 174.900 -0.221 0.000 1.026 262 G CA 0.160 45.178 45.100 -0.136 0.000 0.687 262 G HN 0.147 nan 8.290 nan 0.000 0.492 263 I N 2.055 122.415 120.570 -0.350 0.000 2.109 263 I HA -0.149 4.021 4.170 -0.000 0.000 0.233 263 I C 1.814 177.675 176.117 -0.427 0.000 1.005 263 I CA 2.591 63.600 61.300 -0.484 0.000 1.294 263 I CB -0.440 37.163 38.000 -0.662 0.000 1.005 263 I HN 0.628 nan 8.210 nan 0.000 0.392 264 I N 0.000 120.321 120.570 -0.415 0.000 2.984 264 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 264 I CA 0.000 61.028 61.300 -0.454 0.000 1.566 264 I CB 0.000 37.674 38.000 -0.544 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494