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 3m3r_1_C DATA FIRST_RESID 1 DATA SEQUENCE ADSDINIKTG TTDIGSNTTV KTGDLVTYDK ENGMHKKVFY SFIDDKNHNK DATA SEQUENCE KLLVIRTKGT IAGQYRVYSE EGANKSGLAW PSAFKVQLQL PDNEVAQISD DATA SEQUENCE YYPRNSIDTK EYFSTLTYGF NGNVTGDDTG KIGGLIGANV SIGHTLKYVQ DATA SEQUENCE PDFKTILESP TDKKVGWKVI FNNMVNQNWG PYDRDSWNPV YGNQLFMKTR DATA SEQUENCE NGSMKAADNF LDPNKASSLL SSGFSPDFAT VITMDRKASK QQTNIDVIYE DATA SEQUENCE RVRDDYQLHW TSTNWKGTNT KDKWTDRSSE RYKIDWEKEE MTN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 D N 1.000 121.400 120.400 0.000 0.000 2.158 2 D HA -0.172 4.469 4.640 0.001 0.000 0.197 2 D C 2.225 178.525 176.300 0.001 0.000 0.995 2 D CA 2.293 56.293 54.000 -0.000 0.000 0.846 2 D CB -0.166 40.632 40.800 -0.003 0.000 0.941 2 D HN 0.701 nan 8.370 nan 0.000 0.456 3 S N 0.379 116.080 115.700 0.001 0.000 2.402 3 S HA -0.135 4.336 4.470 0.001 0.000 0.229 3 S C 1.469 176.071 174.600 0.003 0.000 1.021 3 S CA 0.827 59.029 58.200 0.002 0.000 0.974 3 S CB -0.142 63.059 63.200 0.002 0.000 0.800 3 S HN 0.073 nan 8.310 nan 0.000 0.484 4 D N 2.369 122.771 120.400 0.004 0.000 2.263 4 D HA -0.029 4.612 4.640 0.001 0.000 0.208 4 D C 1.475 177.778 176.300 0.005 0.000 0.971 4 D CA 1.207 55.210 54.000 0.005 0.000 0.867 4 D CB -0.234 40.569 40.800 0.006 0.000 0.929 4 D HN 0.767 nan 8.370 nan 0.000 0.492 5 I N -2.656 117.916 120.570 0.004 0.000 3.654 5 I HA 0.241 4.412 4.170 0.001 0.000 0.337 5 I C -0.835 175.284 176.117 0.003 0.000 1.568 5 I CA -0.544 60.758 61.300 0.004 0.000 1.115 5 I CB -0.449 37.554 38.000 0.005 0.000 1.300 5 I HN -0.302 nan 8.210 nan 0.000 0.471 6 N N 1.500 120.202 118.700 0.003 0.000 2.721 6 N HA -0.179 4.562 4.740 0.001 0.000 0.249 6 N C -0.641 174.871 175.510 0.002 0.000 1.072 6 N CA 0.899 53.951 53.050 0.002 0.000 0.710 6 N CB -1.412 37.077 38.487 0.002 0.000 0.993 6 N HN 0.603 nan 8.380 nan 0.000 0.547 7 I N -0.062 120.509 120.570 0.002 0.000 2.474 7 I HA 0.168 4.339 4.170 0.001 0.000 0.294 7 I C 0.667 176.784 176.117 0.000 0.000 1.005 7 I CA -1.016 60.285 61.300 0.001 0.000 1.113 7 I CB 1.749 39.750 38.000 0.002 0.000 1.289 7 I HN 0.038 nan 8.210 nan 0.000 0.436 8 K N 4.436 124.836 120.400 -0.000 0.000 2.491 8 K HA 0.051 4.372 4.320 0.001 0.000 0.279 8 K C -0.238 176.360 176.600 -0.003 0.000 1.026 8 K CA 0.005 56.291 56.287 -0.001 0.000 1.070 8 K CB 0.418 32.918 32.500 -0.001 0.000 0.887 8 K HN 0.604 nan 8.250 nan 0.000 0.481 9 T N 3.181 117.732 114.554 -0.004 0.000 2.923 9 T HA 0.069 4.420 4.350 0.001 0.000 0.304 9 T C 1.210 175.905 174.700 -0.008 0.000 1.044 9 T CA 0.904 63.000 62.100 -0.006 0.000 1.141 9 T CB 0.425 69.289 68.868 -0.006 0.000 1.023 9 T HN 0.893 nan 8.240 nan 0.000 0.533 10 G N 2.718 111.511 108.800 -0.011 0.000 2.184 10 G HA2 -0.352 3.608 3.960 0.001 0.000 0.264 10 G HA3 -0.352 3.608 3.960 0.001 0.000 0.264 10 G C 1.164 176.056 174.900 -0.013 0.000 0.975 10 G CA 0.669 45.760 45.100 -0.014 0.000 0.642 10 G HN 0.765 nan 8.290 nan 0.000 0.536 11 T N 0.822 115.371 114.554 -0.009 0.000 2.737 11 T HA -0.107 4.243 4.350 0.001 0.000 0.269 11 T C 2.539 177.234 174.700 -0.007 0.000 1.040 11 T CA 2.840 64.936 62.100 -0.006 0.000 1.142 11 T CB -0.390 68.477 68.868 -0.002 0.000 0.861 11 T HN 1.134 nan 8.240 nan 0.000 0.456 12 T N -1.020 113.527 114.554 -0.010 0.000 3.086 12 T HA 0.131 4.482 4.350 0.001 0.000 0.250 12 T C 0.282 174.964 174.700 -0.030 0.000 1.074 12 T CA -0.428 61.665 62.100 -0.012 0.000 0.988 12 T CB 0.007 68.872 68.868 -0.006 0.000 0.988 12 T HN 0.068 nan 8.240 nan 0.000 0.530 13 D N 1.331 121.709 120.400 -0.036 0.000 2.368 13 D HA 0.345 4.986 4.640 0.001 0.000 0.240 13 D C 0.096 176.351 176.300 -0.075 0.000 1.169 13 D CA -0.204 53.762 54.000 -0.055 0.000 0.906 13 D CB 0.978 41.752 40.800 -0.044 0.000 1.187 13 D HN 0.324 nan 8.370 nan 0.000 0.435 14 I N -0.311 120.190 120.570 -0.114 0.000 2.498 14 I HA 0.402 4.572 4.170 0.001 0.000 0.301 14 I C 1.364 177.435 176.117 -0.077 0.000 0.984 14 I CA 0.103 61.315 61.300 -0.147 0.000 1.204 14 I CB 1.739 39.553 38.000 -0.309 0.000 1.362 14 I HN 0.633 nan 8.210 nan 0.000 0.471 15 G N 2.998 111.771 108.800 -0.045 0.000 2.336 15 G HA2 -0.219 3.742 3.960 0.001 0.000 0.194 15 G HA3 -0.219 3.742 3.960 0.001 0.000 0.194 15 G C 0.249 175.152 174.900 0.005 0.000 0.999 15 G CA -0.004 45.091 45.100 -0.009 0.000 0.669 15 G HN 0.753 nan 8.290 nan 0.000 0.482 16 S N 0.893 116.593 115.700 -0.000 0.000 2.579 16 S HA 0.388 4.859 4.470 0.001 0.000 0.275 16 S C 0.868 175.477 174.600 0.015 0.000 1.345 16 S CA 0.790 58.994 58.200 0.006 0.000 1.031 16 S CB 0.728 63.929 63.200 0.003 0.000 0.892 16 S HN 0.924 nan 8.310 nan 0.000 0.529 17 N N 0.532 119.242 118.700 0.015 0.000 2.714 17 N HA -0.139 4.602 4.740 0.001 0.000 0.252 17 N C -0.913 174.613 175.510 0.025 0.000 1.014 17 N CA 1.411 54.472 53.050 0.019 0.000 0.735 17 N CB -1.637 36.861 38.487 0.017 0.000 0.924 17 N HN 0.808 nan 8.380 nan 0.000 0.540 18 T N -0.002 114.569 114.554 0.029 0.000 2.971 18 T HA 0.260 4.610 4.350 0.001 0.000 0.304 18 T C 0.017 174.741 174.700 0.040 0.000 1.038 18 T CA -0.430 61.694 62.100 0.039 0.000 1.007 18 T CB 2.051 70.948 68.868 0.049 0.000 1.055 18 T HN -0.075 nan 8.240 nan 0.000 0.451 19 T N 2.979 117.558 114.554 0.042 0.000 2.737 19 T HA 0.390 4.740 4.350 0.001 0.000 0.296 19 T C 0.274 175.008 174.700 0.056 0.000 0.922 19 T CA -0.319 61.805 62.100 0.040 0.000 1.079 19 T CB 0.313 69.200 68.868 0.031 0.000 0.892 19 T HN 0.325 nan 8.240 nan 0.000 0.514 20 V N 5.670 125.618 119.914 0.057 0.000 2.439 20 V HA 0.357 4.478 4.120 0.001 0.000 0.282 20 V C 0.220 176.357 176.094 0.071 0.000 1.039 20 V CA -0.772 61.574 62.300 0.078 0.000 0.913 20 V CB 1.312 33.175 31.823 0.065 0.000 0.983 20 V HN 0.631 nan 8.190 nan 0.000 0.460 21 K N 3.573 124.044 120.400 0.118 0.000 2.235 21 K HA 0.573 4.894 4.320 0.001 0.000 0.266 21 K C 0.042 176.702 176.600 0.101 0.000 0.980 21 K CA -0.289 56.059 56.287 0.101 0.000 0.849 21 K CB 1.900 34.454 32.500 0.090 0.000 1.098 21 K HN 0.919 nan 8.250 nan 0.000 0.445 22 T N -1.462 113.037 114.554 -0.092 0.000 2.926 22 T HA 0.880 5.230 4.350 0.001 0.000 0.289 22 T C 0.163 174.429 174.700 -0.724 0.000 1.054 22 T CA -1.001 60.836 62.100 -0.437 0.000 1.015 22 T CB 2.280 70.932 68.868 -0.360 0.000 1.167 22 T HN 0.530 nan 8.240 nan 0.000 0.526 23 G N -0.014 107.934 108.800 -1.419 0.000 2.632 23 G HA2 0.535 4.496 3.960 0.001 0.000 0.292 23 G HA3 0.535 4.496 3.960 0.001 0.000 0.292 23 G C -2.237 172.201 174.900 -0.771 0.000 1.465 23 G CA -0.687 43.708 45.100 -1.176 0.000 0.824 23 G HN 0.728 nan 8.290 nan 0.000 0.509 24 D N 0.025 120.305 120.400 -0.200 0.000 2.498 24 D HA 0.604 5.245 4.640 0.001 0.000 0.247 24 D C -1.138 175.221 176.300 0.098 0.000 1.070 24 D CA -0.308 53.702 54.000 0.016 0.000 0.842 24 D CB 2.585 43.431 40.800 0.076 0.000 1.361 24 D HN 0.094 nan 8.370 nan 0.000 0.484 25 L N 2.805 124.104 121.223 0.127 0.000 2.441 25 L HA 0.360 4.700 4.340 0.001 0.000 0.270 25 L C -0.797 176.137 176.870 0.106 0.000 0.973 25 L CA -0.808 54.127 54.840 0.158 0.000 0.842 25 L CB 1.787 43.998 42.059 0.253 0.000 1.239 25 L HN 0.115 nan 8.230 nan 0.000 0.406 26 V N 2.580 122.540 119.914 0.076 0.000 2.513 26 V HA 0.794 4.915 4.120 0.001 0.000 0.299 26 V C -0.164 175.950 176.094 0.033 0.000 1.035 26 V CA -0.409 61.902 62.300 0.017 0.000 0.889 26 V CB 2.188 34.037 31.823 0.043 0.000 0.988 26 V HN 0.791 nan 8.190 nan 0.000 0.440 27 T N 4.052 118.597 114.554 -0.016 0.000 2.991 27 T HA 0.426 4.777 4.350 0.001 0.000 0.303 27 T C -1.415 173.309 174.700 0.040 0.000 1.015 27 T CA -0.388 61.716 62.100 0.006 0.000 1.007 27 T CB 1.134 69.975 68.868 -0.046 0.000 1.034 27 T HN 0.568 nan 8.240 nan 0.000 0.446 28 Y N 2.870 123.168 120.300 -0.004 0.000 2.335 28 Y HA 0.463 5.013 4.550 0.001 0.000 0.338 28 Y C -0.460 175.443 175.900 0.005 0.000 0.977 28 Y CA -0.752 57.366 58.100 0.031 0.000 1.114 28 Y CB 0.969 39.479 38.460 0.084 0.000 1.182 28 Y HN 0.497 nan 8.280 nan 0.000 0.463 29 D N 6.296 126.240 120.400 -0.759 0.000 2.443 29 D HA 0.167 4.807 4.640 0.001 0.000 0.221 29 D C 0.226 176.044 176.300 -0.802 0.000 1.097 29 D CA -0.110 53.557 54.000 -0.555 0.000 0.865 29 D CB 1.177 41.794 40.800 -0.304 0.000 1.034 29 D HN 0.747 nan 8.370 nan 0.000 0.511 30 K N 2.416 122.498 120.400 -0.530 0.000 2.002 30 K HA -0.174 4.147 4.320 0.001 0.000 0.209 30 K C 1.645 178.171 176.600 -0.122 0.000 1.048 30 K CA 0.984 57.137 56.287 -0.225 0.000 0.930 30 K CB 0.149 32.667 32.500 0.030 0.000 0.714 30 K HN 0.488 nan 8.250 nan 0.000 0.438 31 E N 0.989 121.129 120.200 -0.100 0.000 2.097 31 E HA -0.207 4.144 4.350 0.001 0.000 0.196 31 E C 1.271 177.835 176.600 -0.060 0.000 1.000 31 E CA 1.196 57.561 56.400 -0.059 0.000 0.804 31 E CB 0.105 29.776 29.700 -0.048 0.000 0.740 31 E HN 0.259 nan 8.360 nan 0.000 0.454 32 N N -0.479 118.168 118.700 -0.089 0.000 2.280 32 N HA 0.035 4.776 4.740 0.001 0.000 0.192 32 N C 0.380 175.873 175.510 -0.029 0.000 1.109 32 N CA 0.828 53.850 53.050 -0.047 0.000 0.855 32 N CB 1.041 39.513 38.487 -0.026 0.000 0.974 32 N HN 0.267 nan 8.380 nan 0.000 0.482 33 G N 1.761 110.513 108.800 -0.080 0.000 2.350 33 G HA2 -0.285 3.676 3.960 0.001 0.000 0.298 33 G HA3 -0.285 3.676 3.960 0.001 0.000 0.298 33 G C -0.208 174.742 174.900 0.084 0.000 1.037 33 G CA 0.232 45.352 45.100 0.033 0.000 1.074 33 G HN 0.239 nan 8.290 nan 0.000 0.511 34 M N 0.468 120.017 119.600 -0.085 0.000 2.197 34 M HA 0.275 4.756 4.480 0.001 0.000 0.301 34 M C -0.054 176.302 176.300 0.094 0.000 0.987 34 M CA -0.682 54.656 55.300 0.063 0.000 0.921 34 M CB 1.998 34.629 32.600 0.052 0.000 1.569 34 M HN 0.374 nan 8.290 nan 0.000 0.431 35 H N 4.729 123.920 119.070 0.202 0.000 2.723 35 H HA 0.344 4.900 4.556 0.001 0.000 0.294 35 H C -1.183 174.146 175.328 0.002 0.000 1.079 35 H CA -0.099 56.084 56.048 0.227 0.000 1.411 35 H CB 0.776 30.636 29.762 0.164 0.000 1.439 35 H HN 0.614 nan 8.280 nan 0.000 0.474 36 K N 5.074 125.242 120.400 -0.387 0.000 2.323 36 K HA 0.267 4.588 4.320 0.001 0.000 0.259 36 K C -0.540 175.819 176.600 -0.402 0.000 0.947 36 K CA -1.005 54.943 56.287 -0.564 0.000 0.819 36 K CB 2.074 34.115 32.500 -0.765 0.000 1.109 36 K HN 0.357 nan 8.250 nan 0.000 0.429 37 K N 3.176 123.418 120.400 -0.262 0.000 2.471 37 K HA 0.329 4.649 4.320 0.001 0.000 0.252 37 K C -1.483 175.116 176.600 -0.003 0.000 0.938 37 K CA -0.673 55.535 56.287 -0.133 0.000 0.796 37 K CB 1.992 34.394 32.500 -0.164 0.000 1.161 37 K HN 0.392 nan 8.250 nan 0.000 0.425 38 V N 5.377 125.302 119.914 0.019 0.000 2.435 38 V HA 0.460 4.581 4.120 0.001 0.000 0.290 38 V C -0.708 175.447 176.094 0.103 0.000 1.030 38 V CA -0.846 61.461 62.300 0.011 0.000 0.881 38 V CB 1.135 32.846 31.823 -0.187 0.000 0.983 38 V HN 0.652 nan 8.190 nan 0.000 0.445 39 F N 8.071 128.003 119.950 -0.030 0.000 2.434 39 F HA 0.678 5.206 4.527 0.001 0.000 0.355 39 F C -0.580 175.198 175.800 -0.035 0.000 1.115 39 F CA -0.979 56.979 58.000 -0.070 0.000 1.010 39 F CB 0.784 39.733 39.000 -0.084 0.000 1.234 39 F HN 0.571 nan 8.300 nan 0.000 0.439 40 Y N 1.927 121.818 120.300 -0.681 0.000 2.528 40 Y HA 0.857 5.408 4.550 0.001 0.000 0.335 40 Y C -1.017 174.478 175.900 -0.674 0.000 1.093 40 Y CA -1.498 56.251 58.100 -0.586 0.000 1.134 40 Y CB 1.626 39.821 38.460 -0.441 0.000 1.253 40 Y HN 0.381 nan 8.280 nan 0.000 0.478 41 S N 2.309 117.851 115.700 -0.264 0.000 2.720 41 S HA 0.435 4.906 4.470 0.001 0.000 0.278 41 S C -1.597 172.949 174.600 -0.090 0.000 1.172 41 S CA -0.645 57.456 58.200 -0.164 0.000 1.019 41 S CB 0.226 63.344 63.200 -0.136 0.000 1.049 41 S HN 0.532 nan 8.310 nan 0.000 0.483 42 F N 2.706 122.684 119.950 0.048 0.000 2.411 42 F HA 0.531 5.058 4.527 0.001 0.000 0.350 42 F C 0.316 176.167 175.800 0.085 0.000 1.114 42 F CA -0.562 57.478 58.000 0.068 0.000 1.135 42 F CB 0.670 39.704 39.000 0.056 0.000 1.120 42 F HN 0.388 nan 8.300 nan 0.000 0.495 43 I N 3.338 124.070 120.570 0.270 0.000 2.466 43 I HA 0.154 4.325 4.170 0.001 0.000 0.279 43 I C -0.687 175.566 176.117 0.227 0.000 1.033 43 I CA -0.425 60.992 61.300 0.195 0.000 1.123 43 I CB 1.228 39.299 38.000 0.118 0.000 1.237 43 I HN 0.399 nan 8.210 nan 0.000 0.460 44 D N 5.363 125.889 120.400 0.210 0.000 2.781 44 D HA 0.038 4.679 4.640 0.001 0.000 0.254 44 D C -0.225 176.155 176.300 0.134 0.000 1.213 44 D CA -0.277 53.837 54.000 0.190 0.000 0.994 44 D CB 0.256 41.165 40.800 0.182 0.000 1.019 44 D HN 0.310 nan 8.370 nan 0.000 0.514 45 D N 1.771 122.252 120.400 0.135 0.000 2.344 45 D HA -0.000 4.640 4.640 0.001 0.000 0.253 45 D C 0.923 177.292 176.300 0.114 0.000 1.255 45 D CA -0.235 53.828 54.000 0.106 0.000 0.894 45 D CB 0.922 41.770 40.800 0.081 0.000 1.067 45 D HN -0.022 nan 8.370 nan 0.000 0.492 46 K N 2.917 123.365 120.400 0.080 0.000 2.519 46 K HA -0.057 4.264 4.320 0.001 0.000 0.196 46 K C 0.546 177.183 176.600 0.063 0.000 1.041 46 K CA 0.367 56.692 56.287 0.063 0.000 0.954 46 K CB 0.023 32.550 32.500 0.044 0.000 0.774 46 K HN 0.436 nan 8.250 nan 0.000 0.480 47 N N 0.285 119.032 118.700 0.078 0.000 2.236 47 N HA -0.051 4.689 4.740 0.001 0.000 0.196 47 N C -0.270 175.316 175.510 0.128 0.000 1.114 47 N CA 0.099 53.194 53.050 0.075 0.000 0.859 47 N CB 0.187 38.707 38.487 0.055 0.000 0.982 47 N HN 0.221 nan 8.380 nan 0.000 0.493 48 H N 1.124 120.202 119.070 0.013 0.000 2.479 48 H HA 0.233 4.789 4.556 0.001 0.000 0.335 48 H C 1.162 176.491 175.328 0.002 0.000 1.142 48 H CA -0.697 55.356 56.048 0.010 0.000 1.234 48 H CB 0.913 30.686 29.762 0.018 0.000 1.503 48 H HN -0.013 nan 8.280 nan 0.000 0.510 49 N N 2.788 121.305 118.700 -0.304 0.000 2.571 49 N HA -0.041 4.700 4.740 0.001 0.000 0.189 49 N C -0.552 174.804 175.510 -0.256 0.000 1.154 49 N CA 0.564 53.474 53.050 -0.234 0.000 0.907 49 N CB 0.347 38.714 38.487 -0.200 0.000 0.977 49 N HN 0.449 nan 8.380 nan 0.000 0.449 50 K N -0.520 119.668 120.400 -0.353 0.000 2.533 50 K HA 0.335 4.656 4.320 0.001 0.000 0.272 50 K C -0.855 175.717 176.600 -0.048 0.000 0.985 50 K CA -0.788 55.374 56.287 -0.208 0.000 0.876 50 K CB 2.266 34.624 32.500 -0.236 0.000 1.452 50 K HN -0.143 nan 8.250 nan 0.000 0.439 51 K N 1.390 121.757 120.400 -0.055 0.000 2.202 51 K HA 0.409 4.729 4.320 0.001 0.000 0.264 51 K C -0.475 176.226 176.600 0.168 0.000 1.010 51 K CA -0.259 56.081 56.287 0.088 0.000 0.940 51 K CB 0.526 33.051 32.500 0.041 0.000 0.983 51 K HN 0.290 nan 8.250 nan 0.000 0.475 52 L N 2.752 124.191 121.223 0.361 0.000 2.371 52 L HA 0.538 4.879 4.340 0.001 0.000 0.262 52 L C -1.231 175.861 176.870 0.370 0.000 1.006 52 L CA -1.264 53.787 54.840 0.352 0.000 0.818 52 L CB 1.713 43.909 42.059 0.228 0.000 1.354 52 L HN 0.445 nan 8.230 nan 0.000 0.415 53 L N 2.346 123.705 121.223 0.227 0.000 2.438 53 L HA 0.587 4.928 4.340 0.001 0.000 0.270 53 L C -1.112 175.707 176.870 -0.085 0.000 0.972 53 L CA -0.301 54.436 54.840 -0.172 0.000 0.831 53 L CB 2.044 43.782 42.059 -0.534 0.000 1.273 53 L HN 0.244 nan 8.230 nan 0.000 0.405 54 V N 6.566 126.411 119.914 -0.114 0.000 2.370 54 V HA 0.493 4.614 4.120 0.001 0.000 0.283 54 V C 0.054 176.117 176.094 -0.053 0.000 1.023 54 V CA -0.318 61.969 62.300 -0.022 0.000 0.857 54 V CB 1.414 33.249 31.823 0.020 0.000 0.985 54 V HN 0.595 nan 8.190 nan 0.000 0.443 55 I N 5.740 126.314 120.570 0.008 0.000 2.355 55 I HA 0.494 4.664 4.170 0.001 0.000 0.288 55 I C 0.157 176.330 176.117 0.094 0.000 0.999 55 I CA -0.463 60.841 61.300 0.008 0.000 1.163 55 I CB 1.330 39.321 38.000 -0.015 0.000 1.316 55 I HN 0.461 nan 8.210 nan 0.000 0.454 56 R N 4.109 124.681 120.500 0.119 0.000 2.265 56 R HA 0.373 4.714 4.340 0.001 0.000 0.328 56 R C -0.400 175.955 176.300 0.092 0.000 0.969 56 R CA -0.550 55.628 56.100 0.131 0.000 0.832 56 R CB 1.614 32.035 30.300 0.201 0.000 1.139 56 R HN 0.582 nan 8.270 nan 0.000 0.457 57 T N 0.710 115.297 114.554 0.054 0.000 2.733 57 T HA 0.416 4.766 4.350 0.001 0.000 0.294 57 T C 0.108 174.774 174.700 -0.058 0.000 0.956 57 T CA -0.724 61.424 62.100 0.080 0.000 0.987 57 T CB 1.471 70.440 68.868 0.168 0.000 0.920 57 T HN 0.418 nan 8.240 nan 0.000 0.470 58 K N 1.788 122.186 120.400 -0.002 0.000 1.761 58 K HA 0.868 5.189 4.320 0.001 0.000 0.275 58 K C 0.738 177.334 176.600 -0.006 0.000 0.950 58 K CA -0.744 55.473 56.287 -0.118 0.000 0.951 58 K CB 0.557 32.977 32.500 -0.134 0.000 2.864 58 K HN 0.894 nan 8.250 nan 0.000 1.032 59 G N 0.051 108.818 108.800 -0.055 0.000 2.508 59 G HA2 -0.122 3.839 3.960 0.001 0.000 0.220 59 G HA3 -0.122 3.839 3.960 0.001 0.000 0.220 59 G C -0.856 174.071 174.900 0.044 0.000 1.287 59 G CA -0.152 44.963 45.100 0.025 0.000 0.916 59 G HN 0.671 nan 8.290 nan 0.000 0.574 60 T N -0.649 113.992 114.554 0.146 0.000 3.435 60 T HA 0.533 4.884 4.350 0.001 0.000 0.344 60 T C -0.925 173.866 174.700 0.151 0.000 1.211 60 T CA -0.161 61.962 62.100 0.038 0.000 1.104 60 T CB 0.651 69.510 68.868 -0.015 0.000 1.196 60 T HN 0.992 nan 8.240 nan 0.000 0.471 61 I N 4.409 125.053 120.570 0.123 0.000 2.304 61 I HA 0.557 4.727 4.170 0.001 0.000 0.291 61 I C 1.131 177.375 176.117 0.211 0.000 1.018 61 I CA -0.757 60.693 61.300 0.249 0.000 1.260 61 I CB 1.314 39.556 38.000 0.402 0.000 1.390 61 I HN 0.842 nan 8.210 nan 0.000 0.475 62 A N 4.815 127.772 122.820 0.229 0.000 2.483 62 A HA 0.344 4.664 4.320 0.001 0.000 0.238 62 A C 1.410 179.181 177.584 0.310 0.000 1.070 62 A CA 0.428 52.589 52.037 0.206 0.000 0.770 62 A CB 0.201 19.306 19.000 0.176 0.000 1.008 62 A HN 0.960 nan 8.150 nan 0.000 0.497 63 G N -0.575 108.397 108.800 0.287 0.000 2.434 63 G HA2 0.055 4.015 3.960 0.001 0.000 0.214 63 G HA3 0.055 4.015 3.960 0.001 0.000 0.214 63 G C 0.566 175.632 174.900 0.278 0.000 1.202 63 G CA 0.827 46.157 45.100 0.384 0.000 0.788 63 G HN 1.007 nan 8.290 nan 0.000 0.539 64 Q N -1.866 118.055 119.800 0.202 0.000 2.504 64 Q HA -0.226 4.114 4.340 0.001 0.000 0.274 64 Q C -0.540 175.548 176.000 0.146 0.000 1.103 64 Q CA 0.185 56.070 55.803 0.137 0.000 0.962 64 Q CB -2.131 26.655 28.738 0.080 0.000 1.322 64 Q HN 0.658 nan 8.270 nan 0.000 0.500 65 Y N 1.470 121.793 120.300 0.038 0.000 2.730 65 Y HA 0.166 4.716 4.550 0.001 0.000 0.354 65 Y C 0.169 176.036 175.900 -0.054 0.000 1.139 65 Y CA 0.564 58.657 58.100 -0.012 0.000 1.516 65 Y CB 0.279 38.707 38.460 -0.054 0.000 1.204 65 Y HN 0.042 nan 8.280 nan 0.000 0.520 66 R N 3.724 124.127 120.500 -0.161 0.000 2.698 66 R HA 0.488 4.829 4.340 0.001 0.000 0.275 66 R C -1.524 174.660 176.300 -0.192 0.000 1.001 66 R CA -1.276 54.737 56.100 -0.146 0.000 0.896 66 R CB 1.914 32.185 30.300 -0.048 0.000 1.218 66 R HN 0.343 nan 8.270 nan 0.000 0.462 67 V N 4.368 124.175 119.914 -0.179 0.000 2.370 67 V HA 0.015 4.136 4.120 0.001 0.000 0.257 67 V C 0.248 176.323 176.094 -0.032 0.000 1.064 67 V CA 0.133 62.333 62.300 -0.166 0.000 0.975 67 V CB -0.394 31.387 31.823 -0.070 0.000 1.067 67 V HN 0.812 nan 8.190 nan 0.000 0.485 68 Y N 2.919 123.157 120.300 -0.104 0.000 2.509 68 Y HA 0.369 4.919 4.550 0.001 0.000 0.270 68 Y C 0.962 176.865 175.900 0.005 0.000 1.103 68 Y CA -0.235 57.823 58.100 -0.070 0.000 1.278 68 Y CB 0.005 38.380 38.460 -0.143 0.000 1.087 68 Y HN 0.526 nan 8.280 nan 0.000 0.542 69 S N 0.242 115.381 115.700 -0.936 0.000 2.542 69 S HA 0.553 5.024 4.470 0.001 0.000 0.293 69 S C -0.736 173.721 174.600 -0.238 0.000 1.089 69 S CA -0.725 57.122 58.200 -0.589 0.000 0.961 69 S CB 2.444 65.165 63.200 -0.799 0.000 1.062 69 S HN 0.384 nan 8.310 nan 0.000 0.483 70 E N 1.022 121.161 120.200 -0.102 0.000 3.074 70 E HA 0.124 4.474 4.350 0.001 0.000 0.287 70 E C -1.076 175.530 176.600 0.010 0.000 1.194 70 E CA -0.264 56.127 56.400 -0.016 0.000 0.836 70 E CB 0.430 30.131 29.700 0.001 0.000 1.468 70 E HN 0.646 nan 8.360 nan 0.000 0.383 71 E N 1.974 122.189 120.200 0.024 0.000 1.775 71 E HA 0.264 4.615 4.350 0.001 0.000 0.266 71 E C 0.681 177.313 176.600 0.054 0.000 1.191 71 E CA 0.462 56.885 56.400 0.038 0.000 1.048 71 E CB 0.364 30.092 29.700 0.046 0.000 1.081 71 E HN 0.784 nan 8.360 nan 0.000 0.434 72 G N 2.083 110.909 108.800 0.043 0.000 2.693 72 G HA2 -0.228 3.733 3.960 0.001 0.000 0.226 72 G HA3 -0.228 3.733 3.960 0.001 0.000 0.226 72 G C 0.560 175.494 174.900 0.057 0.000 1.354 72 G CA -0.230 44.897 45.100 0.045 0.000 0.873 72 G HN 0.544 nan 8.290 nan 0.000 0.562 73 A N -0.688 122.163 122.820 0.052 0.000 2.275 73 A HA 0.359 4.680 4.320 0.001 0.000 0.212 73 A C 1.565 179.224 177.584 0.124 0.000 1.201 73 A CA 1.355 53.428 52.037 0.060 0.000 0.843 73 A CB -0.199 18.809 19.000 0.013 0.000 0.873 73 A HN 0.633 nan 8.150 nan 0.000 0.492 74 N N -1.120 117.668 118.700 0.148 0.000 2.171 74 N HA 0.127 4.867 4.740 0.001 0.000 0.212 74 N C -0.303 175.412 175.510 0.342 0.000 1.184 74 N CA 0.042 53.240 53.050 0.246 0.000 0.888 74 N CB 0.562 39.153 38.487 0.174 0.000 1.038 74 N HN 0.228 nan 8.380 nan 0.000 0.517 75 K N 0.916 121.460 120.400 0.241 0.000 2.535 75 K HA 0.380 4.700 4.320 0.001 0.000 0.250 75 K C -1.833 174.856 176.600 0.148 0.000 0.948 75 K CA -0.372 56.046 56.287 0.219 0.000 0.796 75 K CB 2.096 34.694 32.500 0.163 0.000 1.216 75 K HN -0.171 nan 8.250 nan 0.000 0.432 76 S N 1.591 117.385 115.700 0.157 0.000 2.535 76 S HA 0.721 5.192 4.470 0.001 0.000 0.272 76 S C -1.281 173.491 174.600 0.286 0.000 1.149 76 S CA -0.542 57.754 58.200 0.160 0.000 0.888 76 S CB 1.533 64.844 63.200 0.185 0.000 1.110 76 S HN 0.745 nan 8.310 nan 0.000 0.463 77 G N 1.591 110.441 108.800 0.084 0.000 2.448 77 G HA2 0.686 4.646 3.960 0.001 0.000 0.324 77 G HA3 0.686 4.646 3.960 0.001 0.000 0.324 77 G C -1.643 173.282 174.900 0.042 0.000 1.203 77 G CA -0.559 44.619 45.100 0.131 0.000 0.954 77 G HN 0.783 nan 8.290 nan 0.000 0.480 78 L N 1.621 122.955 121.223 0.185 0.000 2.381 78 L HA 0.852 5.193 4.340 0.001 0.000 0.274 78 L C 0.015 177.038 176.870 0.255 0.000 0.988 78 L CA -1.099 53.671 54.840 -0.116 0.000 0.824 78 L CB 1.581 43.052 42.059 -0.981 0.000 1.263 78 L HN 0.739 nan 8.230 nan 0.000 0.410 79 A N 6.008 128.904 122.820 0.128 0.000 2.289 79 A HA 0.760 5.080 4.320 0.001 0.000 0.298 79 A C -1.013 176.631 177.584 0.099 0.000 1.208 79 A CA -0.480 51.591 52.037 0.057 0.000 0.845 79 A CB 0.222 18.982 19.000 -0.400 0.000 1.125 79 A HN 0.846 nan 8.150 nan 0.000 0.517 80 W N 2.450 123.751 121.300 0.001 0.000 3.033 80 W HA 0.591 5.251 4.660 0.001 0.000 0.336 80 W C -3.312 173.250 176.519 0.072 0.000 1.173 80 W CA -3.000 54.362 57.345 0.028 0.000 1.185 80 W CB 1.163 30.630 29.460 0.011 0.000 1.425 80 W HN 0.413 nan 8.180 nan 0.000 0.536 81 P HA 0.037 nan 4.420 nan 0.000 0.280 81 P C 0.781 178.023 177.300 -0.096 0.000 1.300 81 P CA 0.226 63.263 63.100 -0.105 0.000 0.785 81 P CB 1.108 32.723 31.700 -0.141 0.000 0.874 82 S N 2.907 118.323 115.700 -0.475 0.000 2.503 82 S HA 0.426 4.896 4.470 0.001 0.000 0.217 82 S C 0.722 175.312 174.600 -0.017 0.000 0.999 82 S CA -0.007 57.971 58.200 -0.370 0.000 0.914 82 S CB 0.080 62.885 63.200 -0.658 0.000 0.782 82 S HN 0.620 nan 8.310 nan 0.000 0.520 83 A N 0.307 123.015 122.820 -0.186 0.000 2.594 83 A HA 0.697 5.018 4.320 0.001 0.000 0.296 83 A C -1.781 175.605 177.584 -0.331 0.000 1.061 83 A CA -0.758 51.212 52.037 -0.111 0.000 0.689 83 A CB 0.685 19.676 19.000 -0.015 0.000 1.280 83 A HN 0.241 nan 8.150 nan 0.000 0.406 84 F N 1.033 121.031 119.950 0.080 0.000 2.520 84 F HA 0.690 5.217 4.527 0.001 0.000 0.322 84 F C 0.388 176.230 175.800 0.069 0.000 1.103 84 F CA -0.231 57.807 58.000 0.064 0.000 0.926 84 F CB 2.615 41.603 39.000 -0.020 0.000 1.154 84 F HN 0.511 nan 8.300 nan 0.000 0.453 85 K N 1.912 122.475 120.400 0.271 0.000 2.477 85 K HA 0.843 5.164 4.320 0.001 0.000 0.255 85 K C -1.768 174.938 176.600 0.177 0.000 0.952 85 K CA -1.050 55.361 56.287 0.206 0.000 0.826 85 K CB 3.271 35.849 32.500 0.129 0.000 1.331 85 K HN 0.323 nan 8.250 nan 0.000 0.437 86 V N 2.304 122.342 119.914 0.207 0.000 2.623 86 V HA 0.347 4.467 4.120 0.001 0.000 0.304 86 V C -1.168 175.078 176.094 0.255 0.000 1.054 86 V CA -0.774 61.614 62.300 0.147 0.000 0.882 86 V CB 1.828 33.786 31.823 0.225 0.000 1.002 86 V HN 0.735 nan 8.190 nan 0.000 0.424 87 Q N 3.858 123.785 119.800 0.211 0.000 2.389 87 Q HA 0.799 5.139 4.340 0.001 0.000 0.277 87 Q C -1.829 174.291 176.000 0.200 0.000 1.082 87 Q CA -0.759 55.147 55.803 0.171 0.000 0.810 87 Q CB 3.121 31.919 28.738 0.099 0.000 1.374 87 Q HN 0.562 nan 8.270 nan 0.000 0.422 88 L N 1.539 122.862 121.223 0.167 0.000 2.381 88 L HA 0.574 4.915 4.340 0.001 0.000 0.268 88 L C -0.920 176.017 176.870 0.112 0.000 0.997 88 L CA -0.341 54.600 54.840 0.169 0.000 0.818 88 L CB 2.144 44.321 42.059 0.196 0.000 1.310 88 L HN 0.543 nan 8.230 nan 0.000 0.416 89 Q N 2.702 122.570 119.800 0.113 0.000 2.268 89 Q HA 0.582 4.923 4.340 0.001 0.000 0.266 89 Q C -1.974 174.080 176.000 0.089 0.000 1.006 89 Q CA -0.529 55.325 55.803 0.084 0.000 0.824 89 Q CB 1.796 30.574 28.738 0.067 0.000 1.306 89 Q HN 0.606 nan 8.270 nan 0.000 0.424 90 L N 5.229 126.502 121.223 0.083 0.000 2.292 90 L HA 0.527 4.868 4.340 0.001 0.000 0.284 90 L C -2.101 174.810 176.870 0.068 0.000 1.065 90 L CA -2.045 52.847 54.840 0.087 0.000 0.806 90 L CB 1.006 43.122 42.059 0.095 0.000 1.175 90 L HN 0.525 nan 8.230 nan 0.000 0.431 91 P HA -0.038 nan 4.420 nan 0.000 0.266 91 P C 0.049 177.376 177.300 0.046 0.000 1.195 91 P CA -0.002 63.129 63.100 0.051 0.000 0.768 91 P CB 0.615 32.345 31.700 0.051 0.000 0.838 92 D N 1.784 122.205 120.400 0.035 0.000 2.311 92 D HA -0.203 4.437 4.640 0.001 0.000 0.212 92 D C 1.450 177.766 176.300 0.028 0.000 0.972 92 D CA 1.147 55.165 54.000 0.029 0.000 0.887 92 D CB -0.295 40.517 40.800 0.021 0.000 0.915 92 D HN 0.218 nan 8.370 nan 0.000 0.497 93 N N 0.323 119.042 118.700 0.031 0.000 2.354 93 N HA -0.085 4.656 4.740 0.001 0.000 0.179 93 N C -0.243 175.287 175.510 0.033 0.000 1.021 93 N CA 0.357 53.424 53.050 0.028 0.000 0.887 93 N CB 0.101 38.604 38.487 0.028 0.000 0.974 93 N HN 0.192 nan 8.380 nan 0.000 0.437 94 E N 0.765 120.993 120.200 0.046 0.000 2.502 94 E HA -0.058 4.293 4.350 0.001 0.000 0.261 94 E C 1.371 177.995 176.600 0.039 0.000 0.974 94 E CA 0.047 56.482 56.400 0.058 0.000 0.936 94 E CB 1.174 30.924 29.700 0.085 0.000 0.926 94 E HN 0.118 nan 8.360 nan 0.000 0.459 95 V N -0.122 119.808 119.914 0.026 0.000 3.235 95 V HA 0.217 4.338 4.120 0.001 0.000 0.259 95 V C 0.918 177.000 176.094 -0.019 0.000 1.133 95 V CA 0.540 62.837 62.300 -0.005 0.000 1.128 95 V CB -0.285 31.520 31.823 -0.029 0.000 0.757 95 V HN 0.526 nan 8.190 nan 0.000 0.469 96 A N 0.719 123.546 122.820 0.010 0.000 2.425 96 A HA 0.583 4.903 4.320 0.001 0.000 0.242 96 A C 0.075 177.690 177.584 0.053 0.000 1.077 96 A CA -0.021 52.026 52.037 0.017 0.000 0.781 96 A CB 0.209 19.312 19.000 0.172 0.000 1.020 96 A HN 0.727 nan 8.150 nan 0.000 0.494 97 Q N 0.105 119.935 119.800 0.050 0.000 2.456 97 Q HA 0.529 4.870 4.340 0.001 0.000 0.283 97 Q C -1.243 174.814 176.000 0.094 0.000 1.084 97 Q CA -0.676 55.164 55.803 0.063 0.000 0.801 97 Q CB 2.359 31.116 28.738 0.030 0.000 1.434 97 Q HN 0.713 nan 8.270 nan 0.000 0.419 98 I N 1.023 121.655 120.570 0.103 0.000 2.416 98 I HA 0.019 4.190 4.170 0.001 0.000 0.288 98 I C 0.808 176.991 176.117 0.110 0.000 1.051 98 I CA 0.457 61.838 61.300 0.136 0.000 1.375 98 I CB 1.224 39.323 38.000 0.165 0.000 1.407 98 I HN 0.696 nan 8.210 nan 0.000 0.516 99 S N 3.596 119.340 115.700 0.074 0.000 2.599 99 S HA 0.137 4.608 4.470 0.001 0.000 0.236 99 S C 0.178 174.683 174.600 -0.157 0.000 1.077 99 S CA 0.185 58.386 58.200 0.001 0.000 0.906 99 S CB 0.297 63.511 63.200 0.024 0.000 0.804 99 S HN 0.765 nan 8.310 nan 0.000 0.497 100 D N -1.291 118.962 120.400 -0.244 0.000 2.643 100 D HA 0.506 5.147 4.640 0.001 0.000 0.283 100 D C -1.880 174.120 176.300 -0.499 0.000 1.242 100 D CA -0.342 53.275 54.000 -0.637 0.000 0.863 100 D CB 1.850 42.490 40.800 -0.267 0.000 1.382 100 D HN 0.333 nan 8.370 nan 0.000 0.444 101 Y N -1.439 118.993 120.300 0.221 0.000 2.662 101 Y HA 0.616 5.167 4.550 0.001 0.000 0.334 101 Y C -1.754 174.435 175.900 0.482 0.000 1.185 101 Y CA -1.251 57.066 58.100 0.362 0.000 1.074 101 Y CB 1.241 39.833 38.460 0.221 0.000 1.330 101 Y HN 0.352 nan 8.280 nan 0.000 0.458 102 Y N 2.453 123.140 120.300 0.646 0.000 2.521 102 Y HA 0.565 5.116 4.550 0.001 0.000 0.332 102 Y C -2.997 173.147 175.900 0.407 0.000 1.121 102 Y CA -2.100 56.274 58.100 0.457 0.000 1.037 102 Y CB 2.842 41.448 38.460 0.244 0.000 1.330 102 Y HN 0.493 nan 8.280 nan 0.000 0.452 103 P HA 0.372 nan 4.420 nan 0.000 0.275 103 P C -1.100 176.178 177.300 -0.037 0.000 1.266 103 P CA -0.068 62.623 63.100 -0.680 0.000 0.793 103 P CB 1.621 33.084 31.700 -0.395 0.000 1.074 104 R N -0.515 119.892 120.500 -0.157 0.000 3.076 104 R HA 0.447 4.788 4.340 0.001 0.000 0.239 104 R C -0.106 176.191 176.300 -0.005 0.000 1.392 104 R CA -1.006 55.106 56.100 0.019 0.000 1.044 104 R CB 0.375 30.741 30.300 0.110 0.000 1.389 104 R HN 0.396 nan 8.270 nan 0.000 0.498 105 N N 1.047 119.747 118.700 -0.001 0.000 2.488 105 N HA 0.139 4.880 4.740 0.001 0.000 0.274 105 N C -0.705 174.818 175.510 0.022 0.000 1.111 105 N CA -0.061 52.991 53.050 0.003 0.000 0.974 105 N CB 1.485 39.963 38.487 -0.014 0.000 1.089 105 N HN 0.514 nan 8.380 nan 0.000 0.465 106 S N 0.841 116.557 115.700 0.028 0.000 2.593 106 S HA 0.569 5.040 4.470 0.001 0.000 0.297 106 S C 0.235 174.855 174.600 0.033 0.000 1.112 106 S CA -0.928 57.295 58.200 0.038 0.000 1.043 106 S CB 1.092 64.320 63.200 0.047 0.000 1.054 106 S HN 0.391 nan 8.310 nan 0.000 0.516 107 I N 2.782 123.371 120.570 0.032 0.000 2.379 107 I HA 0.156 4.327 4.170 0.001 0.000 0.290 107 I C -0.078 176.056 176.117 0.029 0.000 1.063 107 I CA -0.361 60.954 61.300 0.025 0.000 1.351 107 I CB 0.216 38.228 38.000 0.021 0.000 1.410 107 I HN 0.602 nan 8.210 nan 0.000 0.505 108 D N 4.662 125.079 120.400 0.028 0.000 2.360 108 D HA 0.316 4.957 4.640 0.001 0.000 0.242 108 D C 0.402 176.720 176.300 0.030 0.000 1.184 108 D CA 0.132 54.154 54.000 0.037 0.000 0.930 108 D CB 1.202 42.026 40.800 0.040 0.000 1.161 108 D HN 0.582 nan 8.370 nan 0.000 0.447 109 T N -3.084 111.497 114.554 0.045 0.000 2.865 109 T HA 0.721 5.071 4.350 0.001 0.000 0.294 109 T C -0.749 173.991 174.700 0.067 0.000 1.119 109 T CA -1.043 61.081 62.100 0.040 0.000 1.007 109 T CB 2.528 71.421 68.868 0.042 0.000 1.225 109 T HN 0.521 nan 8.240 nan 0.000 0.515 110 K N 0.255 120.693 120.400 0.064 0.000 2.532 110 K HA 0.581 4.901 4.320 0.001 0.000 0.265 110 K C -1.417 175.258 176.600 0.125 0.000 0.948 110 K CA -0.896 55.461 56.287 0.117 0.000 0.842 110 K CB 2.426 34.948 32.500 0.037 0.000 1.392 110 K HN 0.710 nan 8.250 nan 0.000 0.436 111 E N 1.193 121.507 120.200 0.189 0.000 2.204 111 E HA 0.245 4.595 4.350 0.001 0.000 0.276 111 E C -1.747 174.992 176.600 0.232 0.000 0.974 111 E CA -0.862 55.622 56.400 0.140 0.000 0.815 111 E CB 1.503 31.291 29.700 0.147 0.000 1.119 111 E HN 0.452 nan 8.360 nan 0.000 0.393 112 Y N 2.729 122.990 120.300 -0.065 0.000 2.361 112 Y HA 0.371 4.922 4.550 0.001 0.000 0.337 112 Y C -1.614 174.226 175.900 -0.100 0.000 0.965 112 Y CA -0.937 57.160 58.100 -0.005 0.000 1.091 112 Y CB 0.745 39.152 38.460 -0.089 0.000 1.182 112 Y HN 0.373 nan 8.280 nan 0.000 0.450 113 F N 3.167 122.841 119.950 -0.460 0.000 2.444 113 F HA 0.574 5.101 4.527 0.001 0.000 0.342 113 F C -0.033 175.545 175.800 -0.371 0.000 1.121 113 F CA -0.792 57.045 58.000 -0.272 0.000 0.997 113 F CB 2.040 40.937 39.000 -0.173 0.000 1.130 113 F HN 0.286 nan 8.300 nan 0.000 0.454 114 S N 1.577 117.306 115.700 0.047 0.000 2.552 114 S HA 0.661 5.132 4.470 0.001 0.000 0.314 114 S C -0.549 174.104 174.600 0.088 0.000 1.099 114 S CA -0.625 57.621 58.200 0.077 0.000 1.070 114 S CB 1.415 64.720 63.200 0.175 0.000 0.998 114 S HN 0.550 nan 8.310 nan 0.000 0.474 115 T N 3.656 118.256 114.554 0.078 0.000 2.841 115 T HA 0.533 4.883 4.350 0.001 0.000 0.285 115 T C -1.118 173.618 174.700 0.060 0.000 0.991 115 T CA -0.475 61.663 62.100 0.063 0.000 0.966 115 T CB 1.166 70.062 68.868 0.046 0.000 0.962 115 T HN 0.377 nan 8.240 nan 0.000 0.438 116 L N 3.518 124.779 121.223 0.063 0.000 2.333 116 L HA 0.801 5.141 4.340 0.001 0.000 0.280 116 L C -0.746 176.164 176.870 0.066 0.000 1.004 116 L CA 0.069 54.958 54.840 0.080 0.000 0.820 116 L CB 1.676 43.801 42.059 0.111 0.000 1.247 116 L HN 0.656 nan 8.230 nan 0.000 0.416 117 T N 4.984 119.572 114.554 0.057 0.000 2.921 117 T HA 0.630 4.980 4.350 0.001 0.000 0.297 117 T C -1.415 173.303 174.700 0.032 0.000 1.013 117 T CA -0.230 61.853 62.100 -0.028 0.000 0.990 117 T CB 1.099 69.929 68.868 -0.064 0.000 1.023 117 T HN 0.483 nan 8.240 nan 0.000 0.447 118 Y N -0.396 119.828 120.300 -0.126 0.000 2.477 118 Y HA 0.908 5.458 4.550 0.001 0.000 0.347 118 Y C -0.212 175.474 175.900 -0.356 0.000 0.981 118 Y CA -1.406 56.567 58.100 -0.213 0.000 1.033 118 Y CB 1.625 39.963 38.460 -0.204 0.000 1.245 118 Y HN 0.926 nan 8.280 nan 0.000 0.455 119 G N 1.943 110.538 108.800 -0.343 0.000 2.720 119 G HA2 0.627 4.588 3.960 0.001 0.000 0.295 119 G HA3 0.627 4.588 3.960 0.001 0.000 0.295 119 G C -2.197 172.415 174.900 -0.479 0.000 1.437 119 G CA -0.935 43.870 45.100 -0.490 0.000 0.886 119 G HN 0.447 nan 8.290 nan 0.000 0.509 120 F N 0.671 120.655 119.950 0.056 0.000 2.594 120 F HA 0.735 5.262 4.527 0.001 0.000 0.335 120 F C 0.403 176.218 175.800 0.026 0.000 1.058 120 F CA -1.213 56.814 58.000 0.045 0.000 0.981 120 F CB 2.332 41.362 39.000 0.051 0.000 1.289 120 F HN 0.603 nan 8.300 nan 0.000 0.490 121 N N -0.773 118.064 118.700 0.228 0.000 3.049 121 N HA 0.448 5.188 4.740 0.001 0.000 0.244 121 N C -1.312 174.250 175.510 0.088 0.000 1.203 121 N CA -0.658 52.464 53.050 0.121 0.000 0.945 121 N CB 1.422 39.954 38.487 0.075 0.000 1.616 121 N HN 0.831 nan 8.380 nan 0.000 0.505 122 G N -0.207 108.629 108.800 0.061 0.000 2.667 122 G HA2 0.626 4.587 3.960 0.001 0.000 0.310 122 G HA3 0.626 4.587 3.960 0.001 0.000 0.310 122 G C -1.124 173.794 174.900 0.031 0.000 1.259 122 G CA -0.637 44.488 45.100 0.041 0.000 1.019 122 G HN 0.772 nan 8.290 nan 0.000 0.496 123 N N -1.279 117.435 118.700 0.023 0.000 3.063 123 N HA 0.320 5.061 4.740 0.001 0.000 0.242 123 N C -1.569 173.949 175.510 0.014 0.000 1.146 123 N CA -0.321 52.740 53.050 0.018 0.000 0.974 123 N CB 1.743 40.241 38.487 0.019 0.000 1.584 123 N HN 0.339 nan 8.380 nan 0.000 0.636 124 V N 2.225 122.145 119.914 0.011 0.000 2.495 124 V HA 0.730 4.851 4.120 0.001 0.000 0.298 124 V C 0.191 176.289 176.094 0.008 0.000 1.031 124 V CA -0.427 61.878 62.300 0.009 0.000 0.871 124 V CB 1.509 33.337 31.823 0.008 0.000 0.988 124 V HN 0.783 nan 8.190 nan 0.000 0.432 125 T N 0.916 115.474 114.554 0.007 0.000 2.907 125 T HA 0.947 5.298 4.350 0.001 0.000 0.290 125 T C -0.180 174.522 174.700 0.005 0.000 1.066 125 T CA -0.621 61.483 62.100 0.006 0.000 1.012 125 T CB 2.272 71.144 68.868 0.006 0.000 1.184 125 T HN 1.173 nan 8.240 nan 0.000 0.522 126 G N 0.624 109.426 108.800 0.004 0.000 2.732 126 G HA2 0.571 4.532 3.960 0.001 0.000 0.296 126 G HA3 0.571 4.532 3.960 0.001 0.000 0.296 126 G C -2.094 172.808 174.900 0.003 0.000 1.448 126 G CA -0.891 44.211 45.100 0.004 0.000 0.911 126 G HN 1.024 nan 8.290 nan 0.000 0.528 127 D N -0.509 119.892 120.400 0.003 0.000 2.423 127 D HA 0.460 5.101 4.640 0.001 0.000 0.235 127 D C 0.963 177.264 176.300 0.002 0.000 1.011 127 D CA -0.560 53.441 54.000 0.003 0.000 0.963 127 D CB 1.585 42.386 40.800 0.003 0.000 1.349 127 D HN 0.340 nan 8.370 nan 0.000 0.508 128 D N -0.375 120.026 120.400 0.002 0.000 2.228 128 D HA -0.233 4.407 4.640 0.001 0.000 0.203 128 D C 1.246 177.548 176.300 0.002 0.000 0.988 128 D CA 1.781 55.782 54.000 0.002 0.000 0.864 128 D CB -1.286 39.515 40.800 0.002 0.000 0.928 128 D HN 0.511 nan 8.370 nan 0.000 0.469 129 T N -3.904 110.652 114.554 0.002 0.000 3.473 129 T HA 0.436 4.787 4.350 0.001 0.000 0.247 129 T C 1.615 176.316 174.700 0.002 0.000 1.010 129 T CA 0.190 62.291 62.100 0.002 0.000 0.940 129 T CB -0.603 68.266 68.868 0.002 0.000 1.068 129 T HN 0.426 nan 8.240 nan 0.000 0.604 130 G N 1.527 110.328 108.800 0.002 0.000 2.196 130 G HA2 -0.374 3.586 3.960 0.001 0.000 0.268 130 G HA3 -0.374 3.586 3.960 0.001 0.000 0.268 130 G C 0.098 175.000 174.900 0.002 0.000 0.975 130 G CA 0.595 45.696 45.100 0.002 0.000 0.648 130 G HN 0.899 nan 8.290 nan 0.000 0.538 131 K N 0.567 120.969 120.400 0.002 0.000 2.412 131 K HA 0.427 4.748 4.320 0.001 0.000 0.281 131 K C -0.135 176.467 176.600 0.003 0.000 1.027 131 K CA -0.243 56.045 56.287 0.002 0.000 0.989 131 K CB 0.133 32.634 32.500 0.003 0.000 0.935 131 K HN 0.063 nan 8.250 nan 0.000 0.475 132 I N 3.955 124.526 120.570 0.003 0.000 2.447 132 I HA 0.362 4.532 4.170 0.001 0.000 0.287 132 I C 0.378 176.497 176.117 0.003 0.000 1.023 132 I CA -0.343 60.958 61.300 0.003 0.000 1.083 132 I CB 1.082 39.084 38.000 0.003 0.000 1.245 132 I HN 0.894 nan 8.210 nan 0.000 0.434 133 G N 3.397 112.199 108.800 0.004 0.000 2.816 133 G HA2 0.854 4.815 3.960 0.001 0.000 0.288 133 G HA3 0.854 4.815 3.960 0.001 0.000 0.288 133 G C -0.734 174.169 174.900 0.005 0.000 1.334 133 G CA -0.638 44.465 45.100 0.004 0.000 0.978 133 G HN 0.748 nan 8.290 nan 0.000 0.493 134 G N -1.897 106.907 108.800 0.006 0.000 3.022 134 G HA2 0.761 4.721 3.960 0.001 0.000 0.284 134 G HA3 0.761 4.721 3.960 0.001 0.000 0.284 134 G C -2.070 172.836 174.900 0.009 0.000 1.375 134 G CA -0.650 44.455 45.100 0.007 0.000 0.902 134 G HN 1.384 nan 8.290 nan 0.000 0.538 135 L N -0.927 120.303 121.223 0.012 0.000 2.643 135 L HA 0.710 5.050 4.340 0.001 0.000 0.256 135 L C -1.744 175.139 176.870 0.021 0.000 0.931 135 L CA -0.518 54.332 54.840 0.016 0.000 0.895 135 L CB 1.785 43.855 42.059 0.017 0.000 1.430 135 L HN 0.563 nan 8.230 nan 0.000 0.419 136 I N 2.856 123.441 120.570 0.025 0.000 2.569 136 I HA 0.791 4.962 4.170 0.001 0.000 0.290 136 I C -0.145 176.002 176.117 0.050 0.000 1.088 136 I CA -0.513 60.808 61.300 0.035 0.000 1.047 136 I CB 2.336 40.347 38.000 0.018 0.000 1.237 136 I HN 0.773 nan 8.210 nan 0.000 0.421 137 G N 3.800 112.647 108.800 0.079 0.000 2.667 137 G HA2 0.823 4.784 3.960 0.001 0.000 0.298 137 G HA3 0.823 4.784 3.960 0.001 0.000 0.298 137 G C -1.852 173.147 174.900 0.164 0.000 1.377 137 G CA -0.548 44.608 45.100 0.094 0.000 0.964 137 G HN 0.765 nan 8.290 nan 0.000 0.493 138 A N 1.031 123.954 122.820 0.171 0.000 2.414 138 A HA 0.917 5.238 4.320 0.001 0.000 0.306 138 A C -0.401 177.260 177.584 0.129 0.000 1.054 138 A CA -0.711 51.479 52.037 0.254 0.000 0.724 138 A CB 1.484 20.706 19.000 0.369 0.000 1.267 138 A HN 1.323 nan 8.150 nan 0.000 0.418 139 N N -0.575 118.169 118.700 0.073 0.000 2.708 139 N HA 0.751 5.491 4.740 0.001 0.000 0.257 139 N C -1.585 173.941 175.510 0.025 0.000 1.373 139 N CA -0.884 52.190 53.050 0.039 0.000 0.843 139 N CB 2.059 40.558 38.487 0.019 0.000 1.503 139 N HN 0.414 nan 8.380 nan 0.000 0.504 140 V N -0.069 119.865 119.914 0.034 0.000 3.049 140 V HA 0.710 4.831 4.120 0.001 0.000 0.309 140 V C -0.790 175.323 176.094 0.032 0.000 1.148 140 V CA -0.572 61.756 62.300 0.048 0.000 0.990 140 V CB 2.021 33.877 31.823 0.055 0.000 1.039 140 V HN 0.869 nan 8.190 nan 0.000 0.430 141 S N 2.405 118.127 115.700 0.036 0.000 2.564 141 S HA 0.781 5.252 4.470 0.001 0.000 0.274 141 S C -1.074 173.548 174.600 0.037 0.000 1.124 141 S CA -0.509 57.705 58.200 0.024 0.000 0.869 141 S CB 1.911 65.113 63.200 0.004 0.000 1.105 141 S HN 0.562 nan 8.310 nan 0.000 0.472 142 I N 1.885 122.476 120.570 0.034 0.000 2.529 142 I HA 0.505 4.675 4.170 0.001 0.000 0.284 142 I C 0.095 176.238 176.117 0.045 0.000 1.088 142 I CA -0.348 60.982 61.300 0.049 0.000 1.062 142 I CB 1.841 39.876 38.000 0.058 0.000 1.218 142 I HN 0.762 nan 8.210 nan 0.000 0.442 143 G N 3.904 112.733 108.800 0.048 0.000 2.453 143 G HA2 0.588 4.549 3.960 0.001 0.000 0.323 143 G HA3 0.588 4.549 3.960 0.001 0.000 0.323 143 G C -1.683 173.271 174.900 0.091 0.000 1.198 143 G CA -0.440 44.684 45.100 0.041 0.000 0.959 143 G HN 0.758 nan 8.290 nan 0.000 0.482 144 H N -0.592 118.436 119.070 -0.070 0.000 2.782 144 H HA 0.657 5.214 4.556 0.001 0.000 0.347 144 H C -1.331 173.875 175.328 -0.204 0.000 1.038 144 H CA -0.649 55.304 56.048 -0.159 0.000 1.255 144 H CB 2.112 31.831 29.762 -0.070 0.000 1.623 144 H HN 0.420 nan 8.280 nan 0.000 0.525 145 T N 5.669 120.220 114.554 -0.004 0.000 2.848 145 T HA 0.278 4.629 4.350 0.001 0.000 0.285 145 T C -1.130 173.563 174.700 -0.011 0.000 0.995 145 T CA -0.657 61.422 62.100 -0.035 0.000 0.970 145 T CB 1.432 70.072 68.868 -0.380 0.000 0.976 145 T HN 0.407 nan 8.240 nan 0.000 0.441 146 L N 3.588 124.891 121.223 0.132 0.000 2.305 146 L HA 0.641 4.982 4.340 0.001 0.000 0.284 146 L C -0.392 176.664 176.870 0.310 0.000 1.013 146 L CA -0.314 54.681 54.840 0.258 0.000 0.819 146 L CB 1.043 43.312 42.059 0.351 0.000 1.227 146 L HN 0.486 nan 8.230 nan 0.000 0.417 147 K N 4.542 125.175 120.400 0.389 0.000 2.378 147 K HA 0.637 4.957 4.320 0.001 0.000 0.252 147 K C -2.006 174.855 176.600 0.434 0.000 0.931 147 K CA -0.564 55.911 56.287 0.314 0.000 0.794 147 K CB 1.612 34.280 32.500 0.280 0.000 1.181 147 K HN 0.575 nan 8.250 nan 0.000 0.425 148 Y N -1.004 119.339 120.300 0.073 0.000 2.604 148 Y HA 0.383 4.934 4.550 0.001 0.000 0.331 148 Y C -1.498 174.425 175.900 0.038 0.000 1.158 148 Y CA -1.346 56.789 58.100 0.059 0.000 1.056 148 Y CB 0.393 38.888 38.460 0.058 0.000 1.330 148 Y HN 0.081 nan 8.280 nan 0.000 0.457 149 V N 2.749 122.723 119.914 0.099 0.000 2.546 149 V HA 0.361 4.482 4.120 0.001 0.000 0.284 149 V C -0.477 175.644 176.094 0.045 0.000 1.050 149 V CA -0.418 61.894 62.300 0.020 0.000 0.981 149 V CB 1.264 33.117 31.823 0.050 0.000 0.990 149 V HN 0.800 nan 8.190 nan 0.000 0.474 150 Q N 5.404 125.191 119.800 -0.021 0.000 2.394 150 Q HA 0.369 4.710 4.340 0.001 0.000 0.261 150 Q C -2.461 173.532 176.000 -0.011 0.000 1.023 150 Q CA -1.559 54.243 55.803 -0.002 0.000 0.720 150 Q CB 2.168 30.874 28.738 -0.053 0.000 1.241 150 Q HN 0.600 nan 8.270 nan 0.000 0.483 151 P HA 0.059 nan 4.420 nan 0.000 0.275 151 P C -0.341 176.946 177.300 -0.023 0.000 1.228 151 P CA -0.193 62.924 63.100 0.028 0.000 0.786 151 P CB 1.281 33.020 31.700 0.066 0.000 0.927 152 D N 0.699 121.103 120.400 0.007 0.000 2.182 152 D HA -0.036 4.604 4.640 0.001 0.000 0.201 152 D C 0.219 176.355 176.300 -0.274 0.000 0.986 152 D CA 1.534 55.469 54.000 -0.109 0.000 0.847 152 D CB -0.176 40.689 40.800 0.108 0.000 0.942 152 D HN 0.365 nan 8.370 nan 0.000 0.467 153 F N -0.524 119.386 119.950 -0.066 0.000 2.588 153 F HA 0.373 4.900 4.527 0.001 0.000 0.314 153 F C 0.258 176.061 175.800 0.005 0.000 1.069 153 F CA -1.070 56.922 58.000 -0.014 0.000 0.931 153 F CB 1.980 41.027 39.000 0.078 0.000 1.260 153 F HN -0.584 nan 8.300 nan 0.000 0.465 154 K N 0.998 121.520 120.400 0.204 0.000 2.164 154 K HA 0.558 4.878 4.320 0.001 0.000 0.258 154 K C -1.036 175.649 176.600 0.142 0.000 0.951 154 K CA -0.779 55.589 56.287 0.135 0.000 0.844 154 K CB 1.920 34.472 32.500 0.086 0.000 1.099 154 K HN 0.499 nan 8.250 nan 0.000 0.435 155 T N 3.494 118.120 114.554 0.120 0.000 2.743 155 T HA 0.453 4.804 4.350 0.001 0.000 0.292 155 T C -0.079 174.683 174.700 0.103 0.000 0.972 155 T CA -0.457 61.718 62.100 0.126 0.000 0.967 155 T CB 0.151 69.120 68.868 0.169 0.000 0.926 155 T HN 0.330 nan 8.240 nan 0.000 0.459 156 I N 3.499 124.119 120.570 0.084 0.000 2.545 156 I HA 0.401 4.572 4.170 0.001 0.000 0.292 156 I C -0.751 175.334 176.117 -0.054 0.000 1.040 156 I CA -1.241 60.073 61.300 0.022 0.000 1.068 156 I CB 2.190 40.190 38.000 -0.000 0.000 1.251 156 I HN 0.373 nan 8.210 nan 0.000 0.424 157 L N 6.533 127.662 121.223 -0.156 0.000 2.265 157 L HA 0.351 4.692 4.340 0.001 0.000 0.288 157 L C 0.121 176.745 176.870 -0.410 0.000 1.058 157 L CA 0.229 54.781 54.840 -0.479 0.000 0.809 157 L CB 0.425 42.218 42.059 -0.444 0.000 1.179 157 L HN 0.467 nan 8.230 nan 0.000 0.429 158 E N 3.096 123.009 120.200 -0.478 0.000 2.354 158 E HA 0.132 4.482 4.350 0.001 0.000 0.269 158 E C -0.145 176.233 176.600 -0.370 0.000 1.036 158 E CA -0.392 55.810 56.400 -0.331 0.000 0.876 158 E CB 0.674 30.211 29.700 -0.272 0.000 1.009 158 E HN 0.665 nan 8.360 nan 0.000 0.416 159 S N 4.583 120.133 115.700 -0.251 0.000 2.811 159 S HA 0.012 4.482 4.470 0.001 0.000 0.325 159 S C -1.604 172.839 174.600 -0.260 0.000 1.224 159 S CA -0.650 57.414 58.200 -0.226 0.000 1.125 159 S CB -0.492 62.625 63.200 -0.138 0.000 0.867 159 S HN 0.377 nan 8.310 nan 0.000 0.512 160 P HA 0.436 nan 4.420 nan 0.000 0.280 160 P C -0.089 177.128 177.300 -0.138 0.000 1.272 160 P CA -0.491 62.421 63.100 -0.315 0.000 0.819 160 P CB 1.159 32.511 31.700 -0.580 0.000 1.122 161 T N -3.431 111.077 114.554 -0.076 0.000 2.693 161 T HA 0.317 4.668 4.350 0.001 0.000 0.278 161 T C 0.379 175.096 174.700 0.029 0.000 0.994 161 T CA -0.481 61.608 62.100 -0.017 0.000 1.033 161 T CB 0.570 69.426 68.868 -0.020 0.000 1.342 161 T HN 0.407 nan 8.240 nan 0.000 0.538 162 D N -0.545 119.877 120.400 0.037 0.000 2.325 162 D HA 0.166 4.807 4.640 0.001 0.000 0.225 162 D C 0.747 177.079 176.300 0.054 0.000 1.096 162 D CA -0.175 53.858 54.000 0.056 0.000 0.844 162 D CB 0.136 40.962 40.800 0.043 0.000 0.925 162 D HN 0.395 nan 8.370 nan 0.000 0.513 163 K N 0.023 120.447 120.400 0.041 0.000 2.538 163 K HA 0.125 4.446 4.320 0.001 0.000 0.215 163 K C 0.354 176.978 176.600 0.040 0.000 1.345 163 K CA 0.143 56.458 56.287 0.045 0.000 0.985 163 K CB 1.553 34.074 32.500 0.035 0.000 1.116 163 K HN 0.372 nan 8.250 nan 0.000 0.582 164 K N -0.069 120.339 120.400 0.014 0.000 2.525 164 K HA 0.565 4.886 4.320 0.001 0.000 0.254 164 K C -1.375 175.178 176.600 -0.080 0.000 0.934 164 K CA -0.795 55.486 56.287 -0.010 0.000 0.802 164 K CB 2.654 35.145 32.500 -0.015 0.000 1.295 164 K HN -0.173 nan 8.250 nan 0.000 0.433 165 V N 0.811 120.659 119.914 -0.110 0.000 2.971 165 V HA 0.909 5.029 4.120 0.001 0.000 0.309 165 V C -1.225 174.676 176.094 -0.321 0.000 1.130 165 V CA 0.159 62.275 62.300 -0.305 0.000 0.964 165 V CB 2.081 33.707 31.823 -0.328 0.000 1.029 165 V HN 1.133 nan 8.190 nan 0.000 0.427 166 G N 3.865 112.327 108.800 -0.563 0.000 2.646 166 G HA2 0.608 4.569 3.960 0.001 0.000 0.291 166 G HA3 0.608 4.569 3.960 0.001 0.000 0.291 166 G C -2.049 172.472 174.900 -0.631 0.000 1.445 166 G CA -0.556 44.320 45.100 -0.374 0.000 0.814 166 G HN 0.710 nan 8.290 nan 0.000 0.495 167 W N 0.342 121.471 121.300 -0.285 0.000 2.864 167 W HA 0.615 5.276 4.660 0.001 0.000 0.343 167 W C -0.422 175.980 176.519 -0.195 0.000 1.109 167 W CA -0.799 56.299 57.345 -0.412 0.000 1.192 167 W CB 2.745 31.561 29.460 -1.074 0.000 1.426 167 W HN 0.680 nan 8.180 nan 0.000 0.529 168 K N 0.224 120.670 120.400 0.077 0.000 2.535 168 K HA 0.586 4.906 4.320 0.001 0.000 0.250 168 K C -1.704 174.958 176.600 0.104 0.000 0.948 168 K CA -0.755 55.590 56.287 0.097 0.000 0.796 168 K CB 1.846 34.376 32.500 0.050 0.000 1.216 168 K HN 0.135 nan 8.250 nan 0.000 0.432 169 V N 5.418 125.395 119.914 0.105 0.000 2.304 169 V HA 0.294 4.415 4.120 0.001 0.000 0.269 169 V C 0.057 176.327 176.094 0.292 0.000 1.036 169 V CA -0.649 61.690 62.300 0.065 0.000 0.840 169 V CB 0.134 31.700 31.823 -0.429 0.000 1.036 169 V HN 0.783 nan 8.190 nan 0.000 0.466 170 I N 1.538 122.294 120.570 0.311 0.000 2.437 170 I HA 0.611 4.781 4.170 0.001 0.000 0.298 170 I C -0.152 176.164 176.117 0.332 0.000 0.984 170 I CA -0.718 60.781 61.300 0.331 0.000 1.214 170 I CB 1.222 39.325 38.000 0.170 0.000 1.365 170 I HN 0.435 nan 8.210 nan 0.000 0.469 171 F N 5.348 125.310 119.950 0.019 0.000 2.572 171 F HA 0.102 4.629 4.527 0.001 0.000 0.370 171 F C 0.854 176.542 175.800 -0.186 0.000 1.103 171 F CA 0.506 58.190 58.000 -0.528 0.000 1.286 171 F CB 0.533 39.467 39.000 -0.110 0.000 1.105 171 F HN 0.800 nan 8.300 nan 0.000 0.583 172 N N 2.742 120.917 118.700 -0.875 0.000 2.638 172 N HA 0.122 4.863 4.740 0.001 0.000 0.220 172 N C -1.182 174.030 175.510 -0.498 0.000 1.031 172 N CA 0.737 53.529 53.050 -0.429 0.000 1.062 172 N CB 0.193 38.518 38.487 -0.270 0.000 1.406 172 N HN 0.763 nan 8.380 nan 0.000 0.495 173 N N -0.359 117.877 118.700 -0.772 0.000 2.961 173 N HA 0.234 4.975 4.740 0.001 0.000 0.245 173 N C -1.703 173.569 175.510 -0.398 0.000 1.404 173 N CA -0.557 52.258 53.050 -0.392 0.000 0.880 173 N CB 1.341 39.757 38.487 -0.118 0.000 1.461 173 N HN 0.297 nan 8.380 nan 0.000 0.510 174 M N 0.789 120.358 119.600 -0.051 0.000 2.520 174 M HA 0.474 4.954 4.480 0.001 0.000 0.283 174 M C -1.687 174.681 176.300 0.114 0.000 1.237 174 M CA -0.742 54.582 55.300 0.039 0.000 0.885 174 M CB 2.266 34.988 32.600 0.204 0.000 1.727 174 M HN 0.343 nan 8.290 nan 0.000 0.468 175 V N 3.304 123.278 119.914 0.101 0.000 2.546 175 V HA 0.369 4.489 4.120 0.001 0.000 0.284 175 V C -0.210 175.999 176.094 0.191 0.000 1.050 175 V CA -0.558 61.823 62.300 0.134 0.000 0.981 175 V CB 1.301 33.175 31.823 0.085 0.000 0.990 175 V HN 0.786 nan 8.190 nan 0.000 0.474 176 N N 3.767 122.632 118.700 0.275 0.000 2.569 176 N HA 0.227 4.967 4.740 0.001 0.000 0.254 176 N C -0.236 175.373 175.510 0.165 0.000 1.004 176 N CA -0.409 52.755 53.050 0.189 0.000 0.904 176 N CB 0.882 39.436 38.487 0.111 0.000 1.165 176 N HN 0.752 nan 8.380 nan 0.000 0.513 177 Q N 2.771 122.636 119.800 0.108 0.000 2.443 177 Q HA -0.285 4.055 4.340 0.001 0.000 0.337 177 Q C -0.473 175.667 176.000 0.233 0.000 1.401 177 Q CA 0.855 56.714 55.803 0.093 0.000 0.943 177 Q CB -1.754 26.973 28.738 -0.020 0.000 1.177 177 Q HN 0.876 nan 8.270 nan 0.000 0.394 178 N N -3.169 115.668 118.700 0.229 0.000 2.828 178 N HA -0.224 4.517 4.740 0.001 0.000 0.248 178 N C -0.657 175.050 175.510 0.329 0.000 1.044 178 N CA 1.165 54.360 53.050 0.242 0.000 0.851 178 N CB -0.498 38.119 38.487 0.216 0.000 1.136 178 N HN 0.491 nan 8.380 nan 0.000 0.572 179 W N 0.168 121.503 121.300 0.059 0.000 2.762 179 W HA 0.689 5.350 4.660 0.001 0.000 0.355 179 W C 1.085 177.609 176.519 0.007 0.000 1.124 179 W CA 1.041 58.428 57.345 0.070 0.000 1.141 179 W CB 0.559 30.125 29.460 0.177 0.000 1.432 179 W HN 0.161 nan 8.180 nan 0.000 0.586 180 G N 0.690 109.452 108.800 -0.064 0.000 2.503 180 G HA2 -0.186 3.774 3.960 0.001 0.000 0.235 180 G HA3 -0.186 3.774 3.960 0.001 0.000 0.235 180 G C -2.438 172.245 174.900 -0.363 0.000 1.179 180 G CA -0.781 43.902 45.100 -0.695 0.000 0.944 180 G HN 0.415 nan 8.290 nan 0.000 0.580 181 P HA 0.594 nan 4.420 nan 0.000 0.271 181 P C -0.843 176.195 177.300 -0.438 0.000 1.244 181 P CA -0.000 62.960 63.100 -0.234 0.000 0.793 181 P CB 0.134 31.765 31.700 -0.114 0.000 0.984 182 Y N -0.648 119.669 120.300 0.029 0.000 2.602 182 Y HA 0.520 5.071 4.550 0.001 0.000 0.342 182 Y C 0.344 176.294 175.900 0.084 0.000 1.029 182 Y CA -0.409 57.710 58.100 0.032 0.000 1.080 182 Y CB 1.713 40.149 38.460 -0.040 0.000 1.284 182 Y HN 0.409 nan 8.280 nan 0.000 0.485 183 D N -1.872 118.691 120.400 0.273 0.000 2.744 183 D HA 0.314 4.954 4.640 0.001 0.000 0.304 183 D C 0.190 176.640 176.300 0.250 0.000 1.179 183 D CA -0.923 53.279 54.000 0.336 0.000 1.024 183 D CB 0.678 41.644 40.800 0.276 0.000 1.453 183 D HN 0.386 nan 8.370 nan 0.000 0.529 184 R N -0.512 120.162 120.500 0.290 0.000 2.249 184 R HA -0.050 4.291 4.340 0.001 0.000 0.230 184 R C -0.124 176.319 176.300 0.239 0.000 1.121 184 R CA 1.192 57.450 56.100 0.262 0.000 0.997 184 R CB -0.242 30.225 30.300 0.279 0.000 0.867 184 R HN 0.469 nan 8.270 nan 0.000 0.465 185 D N -0.177 120.359 120.400 0.226 0.000 2.433 185 D HA 0.080 4.721 4.640 0.001 0.000 0.211 185 D C -0.197 176.267 176.300 0.274 0.000 1.114 185 D CA 0.091 54.221 54.000 0.217 0.000 0.837 185 D CB 0.546 41.442 40.800 0.159 0.000 0.984 185 D HN -0.093 nan 8.370 nan 0.000 0.505 186 S N 1.032 116.906 115.700 0.291 0.000 2.546 186 S HA 0.053 4.523 4.470 0.001 0.000 0.290 186 S C -0.398 174.456 174.600 0.423 0.000 1.290 186 S CA 0.018 58.416 58.200 0.329 0.000 1.069 186 S CB 0.943 64.376 63.200 0.389 0.000 0.846 186 S HN 0.306 nan 8.310 nan 0.000 0.495 187 W N 4.359 125.759 121.300 0.166 0.000 3.259 187 W HA 0.323 4.984 4.660 0.001 0.000 0.331 187 W C -1.529 175.077 176.519 0.146 0.000 1.144 187 W CA -0.581 56.850 57.345 0.144 0.000 1.227 187 W CB 1.441 30.963 29.460 0.105 0.000 1.371 187 W HN 0.559 nan 8.180 nan 0.000 0.491 188 N N 7.210 125.551 118.700 -0.598 0.000 2.399 188 N HA 0.282 5.022 4.740 0.001 0.000 0.284 188 N C -1.578 173.595 175.510 -0.560 0.000 1.025 188 N CA -1.689 51.180 53.050 -0.303 0.000 0.885 188 N CB 3.045 41.492 38.487 -0.067 0.000 1.339 188 N HN 0.098 nan 8.380 nan 0.000 0.487 189 P HA -0.130 nan 4.420 nan 0.000 0.218 189 P C 1.178 178.386 177.300 -0.153 0.000 1.146 189 P CA 0.956 64.072 63.100 0.026 0.000 0.813 189 P CB 0.706 32.469 31.700 0.104 0.000 0.778 190 V N -1.360 118.380 119.914 -0.289 0.000 2.300 190 V HA -0.126 3.995 4.120 0.001 0.000 0.241 190 V C 2.162 177.859 176.094 -0.661 0.000 1.034 190 V CA 1.658 63.636 62.300 -0.537 0.000 1.021 190 V CB -1.471 29.860 31.823 -0.820 0.000 0.662 190 V HN -0.025 nan 8.190 nan 0.000 0.458 191 Y N 0.496 120.638 120.300 -0.263 0.000 2.458 191 Y HA 0.557 5.107 4.550 0.001 0.000 0.256 191 Y C 1.615 177.248 175.900 -0.445 0.000 1.159 191 Y CA 0.311 58.239 58.100 -0.286 0.000 1.261 191 Y CB -0.144 38.202 38.460 -0.191 0.000 1.119 191 Y HN 0.360 nan 8.280 nan 0.000 0.524 192 G N 1.368 109.738 108.800 -0.717 0.000 2.550 192 G HA2 -0.357 3.604 3.960 0.001 0.000 0.277 192 G HA3 -0.357 3.604 3.960 0.001 0.000 0.277 192 G C -0.339 174.120 174.900 -0.735 0.000 1.190 192 G CA -0.053 44.182 45.100 -1.441 0.000 0.971 192 G HN 0.359 nan 8.290 nan 0.000 0.559 193 N N 1.592 120.127 118.700 -0.275 0.000 2.414 193 N HA 0.313 5.054 4.740 0.001 0.000 0.256 193 N C 1.036 176.573 175.510 0.045 0.000 1.029 193 N CA 0.111 53.200 53.050 0.065 0.000 0.948 193 N CB 1.016 39.686 38.487 0.306 0.000 1.102 193 N HN 0.614 nan 8.380 nan 0.000 0.496 194 Q N 3.593 123.284 119.800 -0.181 0.000 2.280 194 Q HA 0.122 4.462 4.340 0.001 0.000 0.202 194 Q C 1.683 177.286 176.000 -0.663 0.000 0.903 194 Q CA -0.274 55.287 55.803 -0.404 0.000 0.948 194 Q CB 0.583 28.946 28.738 -0.625 0.000 1.058 194 Q HN 0.635 nan 8.270 nan 0.000 0.493 195 L N -0.116 120.748 121.223 -0.598 0.000 2.011 195 L HA -0.243 4.097 4.340 0.001 0.000 0.225 195 L C 0.668 176.924 176.870 -1.023 0.000 1.084 195 L CA 1.832 56.132 54.840 -0.899 0.000 0.791 195 L CB -0.011 41.328 42.059 -1.200 0.000 0.898 195 L HN 0.328 nan 8.230 nan 0.000 0.440 196 F N -1.517 117.897 119.950 -0.894 0.000 2.791 196 F HA 0.292 4.820 4.527 0.001 0.000 0.308 196 F C 0.715 176.419 175.800 -0.161 0.000 1.138 196 F CA -0.433 57.240 58.000 -0.545 0.000 1.294 196 F CB -0.239 38.364 39.000 -0.662 0.000 0.975 196 F HN 0.001 nan 8.300 nan 0.000 0.512 197 M N 1.471 121.055 119.600 -0.027 0.000 2.184 197 M HA 0.112 4.593 4.480 0.001 0.000 0.351 197 M C 1.427 177.637 176.300 -0.149 0.000 1.395 197 M CA 0.136 55.405 55.300 -0.053 0.000 1.117 197 M CB 1.014 33.554 32.600 -0.101 0.000 1.708 197 M HN 0.261 nan 8.290 nan 0.000 0.468 198 K N 2.842 123.136 120.400 -0.177 0.000 2.007 198 K HA -0.005 4.315 4.320 0.001 0.000 0.206 198 K C 0.238 176.718 176.600 -0.199 0.000 1.047 198 K CA 1.562 57.754 56.287 -0.159 0.000 0.937 198 K CB 0.221 32.634 32.500 -0.145 0.000 0.718 198 K HN 0.832 nan 8.250 nan 0.000 0.438 199 T N -2.643 111.775 114.554 -0.227 0.000 2.906 199 T HA 0.400 4.751 4.350 0.001 0.000 0.295 199 T C 0.406 175.077 174.700 -0.048 0.000 1.061 199 T CA -0.995 61.020 62.100 -0.143 0.000 1.000 199 T CB 2.062 70.904 68.868 -0.044 0.000 1.103 199 T HN 0.096 nan 8.240 nan 0.000 0.486 200 R N 0.660 121.147 120.500 -0.022 0.000 2.140 200 R HA 0.161 4.501 4.340 0.001 0.000 0.213 200 R C 0.884 177.432 176.300 0.414 0.000 1.059 200 R CA 1.021 57.164 56.100 0.071 0.000 1.000 200 R CB -0.076 30.056 30.300 -0.280 0.000 0.910 200 R HN 0.637 nan 8.270 nan 0.000 0.455 201 N N -0.844 118.077 118.700 0.368 0.000 2.166 201 N HA 0.083 4.824 4.740 0.001 0.000 0.213 201 N C 0.026 175.805 175.510 0.450 0.000 1.222 201 N CA 0.081 53.385 53.050 0.423 0.000 0.900 201 N CB 1.087 39.721 38.487 0.244 0.000 1.055 201 N HN 0.078 nan 8.380 nan 0.000 0.515 202 G N 0.803 109.862 108.800 0.433 0.000 2.241 202 G HA2 -0.074 3.886 3.960 0.001 0.000 0.235 202 G HA3 -0.074 3.886 3.960 0.001 0.000 0.235 202 G C 0.848 175.924 174.900 0.293 0.000 1.127 202 G CA 0.442 45.728 45.100 0.309 0.000 0.867 202 G HN 0.319 nan 8.290 nan 0.000 0.473 203 S N 2.760 118.498 115.700 0.062 0.000 2.631 203 S HA 0.131 4.602 4.470 0.001 0.000 0.217 203 S C 1.225 175.788 174.600 -0.063 0.000 0.958 203 S CA -0.015 58.117 58.200 -0.113 0.000 0.920 203 S CB -0.203 62.930 63.200 -0.113 0.000 0.776 203 S HN 0.753 nan 8.310 nan 0.000 0.517 204 M N 1.640 121.274 119.600 0.057 0.000 2.114 204 M HA 0.413 4.893 4.480 0.001 0.000 0.293 204 M C 0.034 176.401 176.300 0.113 0.000 1.201 204 M CA -0.451 54.871 55.300 0.036 0.000 1.107 204 M CB 0.084 32.682 32.600 -0.003 0.000 1.405 204 M HN 0.170 nan 8.290 nan 0.000 0.486 205 K N 0.628 121.057 120.400 0.049 0.000 2.138 205 K HA 0.517 4.838 4.320 0.001 0.000 0.251 205 K C 0.920 177.540 176.600 0.032 0.000 1.015 205 K CA -0.128 56.216 56.287 0.094 0.000 0.917 205 K CB 0.210 32.732 32.500 0.035 0.000 1.021 205 K HN 0.671 nan 8.250 nan 0.000 0.485 206 A N 1.932 124.815 122.820 0.105 0.000 1.859 206 A HA -0.252 4.069 4.320 0.001 0.000 0.217 206 A C 2.449 179.801 177.584 -0.387 0.000 1.198 206 A CA 2.544 54.434 52.037 -0.244 0.000 0.629 206 A CB -1.575 17.460 19.000 0.059 0.000 0.830 206 A HN 0.954 nan 8.150 nan 0.000 0.446 207 A N -0.831 121.933 122.820 -0.093 0.000 2.093 207 A HA -0.217 4.104 4.320 0.001 0.000 0.222 207 A C 1.446 179.046 177.584 0.027 0.000 1.162 207 A CA 2.146 54.223 52.037 0.066 0.000 0.655 207 A CB -0.544 18.509 19.000 0.088 0.000 0.805 207 A HN 0.482 nan 8.150 nan 0.000 0.461 208 D N -1.547 118.786 120.400 -0.111 0.000 2.340 208 D HA 0.051 4.692 4.640 0.001 0.000 0.217 208 D C 0.731 176.905 176.300 -0.210 0.000 1.081 208 D CA 0.199 54.144 54.000 -0.092 0.000 0.842 208 D CB -0.080 40.685 40.800 -0.059 0.000 0.934 208 D HN 0.426 nan 8.370 nan 0.000 0.511 209 N N -0.116 118.294 118.700 -0.484 0.000 2.321 209 N HA 0.051 4.792 4.740 0.001 0.000 0.242 209 N C -0.978 174.195 175.510 -0.560 0.000 1.141 209 N CA -0.164 52.514 53.050 -0.619 0.000 0.864 209 N CB -0.088 37.720 38.487 -1.132 0.000 1.100 209 N HN -0.171 nan 8.380 nan 0.000 0.510 210 F N 0.337 120.209 119.950 -0.129 0.000 2.397 210 F HA 0.360 4.888 4.527 0.001 0.000 0.331 210 F C 0.521 176.324 175.800 0.005 0.000 1.090 210 F CA -1.179 56.798 58.000 -0.037 0.000 1.065 210 F CB 0.609 39.587 39.000 -0.037 0.000 1.184 210 F HN -0.106 nan 8.300 nan 0.000 0.499 211 L N 2.959 124.347 121.223 0.274 0.000 2.514 211 L HA 0.016 4.356 4.340 0.001 0.000 0.280 211 L C 0.228 177.202 176.870 0.173 0.000 1.223 211 L CA 0.096 55.039 54.840 0.172 0.000 0.864 211 L CB -0.167 42.006 42.059 0.190 0.000 1.118 211 L HN 0.493 nan 8.230 nan 0.000 0.494 212 D N 7.000 127.447 120.400 0.078 0.000 2.401 212 D HA 0.053 4.694 4.640 0.001 0.000 0.254 212 D C -1.619 174.657 176.300 -0.040 0.000 1.192 212 D CA -1.640 52.387 54.000 0.045 0.000 0.885 212 D CB 1.230 42.041 40.800 0.018 0.000 1.147 212 D HN 0.427 nan 8.370 nan 0.000 0.478 213 P HA -0.171 nan 4.420 nan 0.000 0.219 213 P C 0.694 177.882 177.300 -0.187 0.000 1.146 213 P CA 0.767 63.649 63.100 -0.363 0.000 0.808 213 P CB 0.393 31.872 31.700 -0.369 0.000 0.779 214 N N 0.314 118.963 118.700 -0.085 0.000 2.364 214 N HA -0.094 4.647 4.740 0.001 0.000 0.183 214 N C 1.271 176.761 175.510 -0.033 0.000 1.022 214 N CA 0.980 54.001 53.050 -0.047 0.000 0.883 214 N CB -0.355 38.118 38.487 -0.022 0.000 0.965 214 N HN 0.362 nan 8.380 nan 0.000 0.438 215 K N -0.245 120.134 120.400 -0.034 0.000 2.397 215 K HA 0.342 4.662 4.320 0.001 0.000 0.202 215 K C -0.104 176.500 176.600 0.006 0.000 1.022 215 K CA -0.207 56.078 56.287 -0.004 0.000 1.141 215 K CB 0.865 33.370 32.500 0.008 0.000 0.857 215 K HN 0.029 nan 8.250 nan 0.000 0.514 216 A N 0.631 123.431 122.820 -0.034 0.000 2.430 216 A HA 0.377 4.698 4.320 0.001 0.000 0.300 216 A C -0.411 177.190 177.584 0.028 0.000 1.124 216 A CA -0.623 51.415 52.037 0.001 0.000 0.766 216 A CB 1.381 20.316 19.000 -0.109 0.000 1.328 216 A HN 0.050 nan 8.150 nan 0.000 0.424 217 S N 0.558 116.340 115.700 0.136 0.000 2.784 217 S HA 0.032 4.502 4.470 0.001 0.000 0.322 217 S C 1.571 176.259 174.600 0.146 0.000 1.234 217 S CA 0.459 58.779 58.200 0.200 0.000 1.064 217 S CB -0.099 63.345 63.200 0.406 0.000 0.787 217 S HN 1.867 nan 8.310 nan 0.000 0.506 218 S N 5.019 120.772 115.700 0.089 0.000 2.465 218 S HA -0.120 4.351 4.470 0.001 0.000 0.241 218 S C 1.458 176.098 174.600 0.067 0.000 1.000 218 S CA 0.928 59.154 58.200 0.043 0.000 0.964 218 S CB -0.393 62.819 63.200 0.019 0.000 0.763 218 S HN 0.679 nan 8.310 nan 0.000 0.512 219 L N 0.768 122.061 121.223 0.117 0.000 2.291 219 L HA 0.242 4.582 4.340 0.001 0.000 0.214 219 L C 2.283 179.341 176.870 0.312 0.000 1.120 219 L CA 0.898 55.788 54.840 0.083 0.000 0.799 219 L CB -0.610 41.325 42.059 -0.207 0.000 0.925 219 L HN 0.342 nan 8.230 nan 0.000 0.446 220 L N -1.486 119.947 121.223 0.350 0.000 2.141 220 L HA -0.179 4.162 4.340 0.001 0.000 0.209 220 L C 2.299 179.315 176.870 0.244 0.000 1.094 220 L CA 1.468 56.530 54.840 0.370 0.000 0.763 220 L CB -0.449 41.696 42.059 0.143 0.000 0.908 220 L HN 0.448 nan 8.230 nan 0.000 0.437 221 S N -2.770 112.991 115.700 0.101 0.000 2.942 221 S HA 0.044 4.515 4.470 0.001 0.000 0.220 221 S C 1.934 176.596 174.600 0.103 0.000 0.945 221 S CA 0.310 58.567 58.200 0.095 0.000 0.851 221 S CB -0.024 63.166 63.200 -0.016 0.000 0.820 221 S HN 0.100 nan 8.310 nan 0.000 0.624 222 S N 1.385 117.117 115.700 0.054 0.000 2.370 222 S HA 0.406 4.877 4.470 0.001 0.000 0.226 222 S C 1.172 175.799 174.600 0.044 0.000 1.033 222 S CA 1.073 59.294 58.200 0.036 0.000 1.011 222 S CB -0.975 62.226 63.200 0.001 0.000 0.852 222 S HN 1.310 nan 8.310 nan 0.000 0.457 223 G N 0.213 109.042 108.800 0.048 0.000 2.371 223 G HA2 0.127 4.087 3.960 0.001 0.000 0.663 223 G HA3 0.127 4.087 3.960 0.001 0.000 0.663 223 G C -1.305 173.486 174.900 -0.182 0.000 1.311 223 G CA -0.759 44.337 45.100 -0.008 0.000 0.985 223 G HN 0.265 nan 8.290 nan 0.000 0.566 224 F N 0.997 120.573 119.950 -0.623 0.000 2.469 224 F HA 0.777 5.305 4.527 0.001 0.000 0.332 224 F C 0.174 175.718 175.800 -0.427 0.000 1.103 224 F CA -0.773 56.796 58.000 -0.717 0.000 0.979 224 F CB 2.341 40.495 39.000 -1.411 0.000 1.137 224 F HN 0.479 nan 8.300 nan 0.000 0.463 225 S N 7.339 122.244 115.700 -1.326 0.000 2.461 225 S HA 0.432 4.902 4.470 0.001 0.000 0.322 225 S C -2.633 171.031 174.600 -1.559 0.000 1.063 225 S CA -1.148 56.429 58.200 -1.038 0.000 1.120 225 S CB 1.024 63.881 63.200 -0.572 0.000 0.968 225 S HN 0.393 nan 8.310 nan 0.000 0.467 226 P HA 0.271 nan 4.420 nan 0.000 0.271 226 P C -0.583 176.117 177.300 -1.000 0.000 1.218 226 P CA -0.066 62.310 63.100 -1.206 0.000 0.780 226 P CB 0.440 31.692 31.700 -0.747 0.000 0.901 227 D N 2.323 121.968 120.400 -1.258 0.000 2.823 227 D HA 0.235 4.875 4.640 0.001 0.000 0.255 227 D C -1.549 174.396 176.300 -0.591 0.000 1.257 227 D CA -0.219 53.374 54.000 -0.680 0.000 0.803 227 D CB -0.487 40.067 40.800 -0.411 0.000 1.384 227 D HN 0.107 nan 8.370 nan 0.000 0.541 228 F N 0.682 120.391 119.950 -0.402 0.000 2.492 228 F HA 0.811 5.338 4.527 0.001 0.000 0.327 228 F C 0.677 176.285 175.800 -0.319 0.000 1.079 228 F CA -1.414 56.175 58.000 -0.685 0.000 0.967 228 F CB 2.078 40.087 39.000 -1.652 0.000 1.169 228 F HN 0.117 nan 8.300 nan 0.000 0.472 229 A N 1.357 124.237 122.820 0.100 0.000 2.342 229 A HA 0.805 5.125 4.320 0.001 0.000 0.323 229 A C -0.846 176.997 177.584 0.433 0.000 1.125 229 A CA -0.556 51.624 52.037 0.238 0.000 0.785 229 A CB 1.316 20.458 19.000 0.236 0.000 1.221 229 A HN 0.682 nan 8.150 nan 0.000 0.463 230 T N 1.662 116.432 114.554 0.360 0.000 2.879 230 T HA 0.515 4.866 4.350 0.001 0.000 0.290 230 T C -0.734 174.098 174.700 0.219 0.000 0.993 230 T CA -0.305 62.027 62.100 0.386 0.000 0.975 230 T CB 1.327 70.426 68.868 0.385 0.000 0.981 230 T HN 0.482 nan 8.240 nan 0.000 0.439 231 V N 4.933 124.953 119.914 0.178 0.000 2.398 231 V HA 0.548 4.668 4.120 0.001 0.000 0.286 231 V C -0.207 175.965 176.094 0.130 0.000 1.026 231 V CA -0.736 61.633 62.300 0.116 0.000 0.868 231 V CB 1.234 33.099 31.823 0.069 0.000 0.982 231 V HN 0.779 nan 8.190 nan 0.000 0.443 232 I N 4.435 125.099 120.570 0.155 0.000 2.406 232 I HA 0.480 4.651 4.170 0.001 0.000 0.290 232 I C 0.358 176.633 176.117 0.264 0.000 0.999 232 I CA -0.282 61.146 61.300 0.213 0.000 1.124 232 I CB 2.339 40.499 38.000 0.268 0.000 1.289 232 I HN 0.729 nan 8.210 nan 0.000 0.441 233 T N 3.176 117.812 114.554 0.136 0.000 2.925 233 T HA 0.811 5.161 4.350 0.001 0.000 0.285 233 T C -0.544 174.037 174.700 -0.199 0.000 1.021 233 T CA -0.754 61.353 62.100 0.011 0.000 1.042 233 T CB 2.209 71.072 68.868 -0.008 0.000 1.037 233 T HN 0.464 nan 8.240 nan 0.000 0.481 234 M N 2.152 121.478 119.600 -0.457 0.000 2.421 234 M HA 0.458 4.938 4.480 0.001 0.000 0.287 234 M C -1.790 174.225 176.300 -0.475 0.000 1.183 234 M CA -0.599 54.286 55.300 -0.691 0.000 0.916 234 M CB 2.168 33.709 32.600 -1.765 0.000 1.701 234 M HN 0.781 nan 8.290 nan 0.000 0.470 235 D N 2.121 122.316 120.400 -0.341 0.000 2.389 235 D HA 0.220 4.860 4.640 0.001 0.000 0.247 235 D C 0.571 176.741 176.300 -0.217 0.000 1.128 235 D CA 0.523 54.388 54.000 -0.225 0.000 0.884 235 D CB 1.024 41.730 40.800 -0.158 0.000 1.194 235 D HN 0.705 nan 8.370 nan 0.000 0.441 236 R N 2.138 122.549 120.500 -0.148 0.000 2.236 236 R HA 0.036 4.376 4.340 0.001 0.000 0.208 236 R C 1.213 177.470 176.300 -0.071 0.000 1.036 236 R CA 0.540 56.580 56.100 -0.100 0.000 1.001 236 R CB 0.303 30.569 30.300 -0.057 0.000 0.896 236 R HN 0.369 nan 8.270 nan 0.000 0.464 237 K N 0.167 120.523 120.400 -0.073 0.000 2.393 237 K HA 0.154 4.474 4.320 0.001 0.000 0.193 237 K C 0.321 176.890 176.600 -0.051 0.000 1.026 237 K CA 0.076 56.332 56.287 -0.051 0.000 1.064 237 K CB 0.595 33.067 32.500 -0.046 0.000 0.833 237 K HN 0.038 nan 8.250 nan 0.000 0.521 238 A N 1.652 124.427 122.820 -0.075 0.000 2.566 238 A HA -0.036 4.285 4.320 0.001 0.000 0.245 238 A C 1.555 179.118 177.584 -0.034 0.000 1.056 238 A CA 0.542 52.540 52.037 -0.065 0.000 0.757 238 A CB 0.284 19.222 19.000 -0.104 0.000 0.979 238 A HN 0.250 nan 8.150 nan 0.000 0.508 239 S N 1.900 117.588 115.700 -0.019 0.000 2.359 239 S HA -0.147 4.324 4.470 0.001 0.000 0.224 239 S C 1.137 175.743 174.600 0.010 0.000 1.035 239 S CA 1.731 59.929 58.200 -0.003 0.000 1.018 239 S CB -0.231 62.968 63.200 -0.001 0.000 0.876 239 S HN 0.736 nan 8.310 nan 0.000 0.448 240 K N 1.278 121.688 120.400 0.016 0.000 2.264 240 K HA 0.185 4.506 4.320 0.001 0.000 0.277 240 K C 0.021 176.660 176.600 0.065 0.000 1.067 240 K CA -0.379 55.933 56.287 0.041 0.000 0.900 240 K CB 0.568 33.096 32.500 0.046 0.000 1.124 240 K HN 0.172 nan 8.250 nan 0.000 0.469 241 Q N 2.746 122.604 119.800 0.097 0.000 2.247 241 Q HA 0.016 4.357 4.340 0.001 0.000 0.205 241 Q C -0.432 175.768 176.000 0.333 0.000 0.896 241 Q CA 0.318 56.227 55.803 0.177 0.000 0.950 241 Q CB 0.649 29.474 28.738 0.145 0.000 1.054 241 Q HN 0.604 nan 8.270 nan 0.000 0.482 242 Q N -0.332 119.619 119.800 0.252 0.000 2.365 242 Q HA 0.579 4.920 4.340 0.001 0.000 0.269 242 Q C -0.759 175.385 176.000 0.239 0.000 1.061 242 Q CA -0.453 55.489 55.803 0.232 0.000 0.816 242 Q CB 1.726 30.532 28.738 0.113 0.000 1.325 242 Q HN -0.221 nan 8.270 nan 0.000 0.446 243 T N 2.025 116.717 114.554 0.229 0.000 2.886 243 T HA 0.471 4.822 4.350 0.001 0.000 0.292 243 T C -0.526 174.246 174.700 0.121 0.000 1.012 243 T CA -0.735 61.494 62.100 0.215 0.000 0.982 243 T CB 1.162 70.257 68.868 0.377 0.000 1.018 243 T HN 0.412 nan 8.240 nan 0.000 0.451 244 N N 1.866 120.630 118.700 0.107 0.000 2.492 244 N HA 0.699 5.439 4.740 0.001 0.000 0.289 244 N C -0.932 174.639 175.510 0.103 0.000 1.133 244 N CA -0.516 52.586 53.050 0.088 0.000 0.961 244 N CB 2.026 40.555 38.487 0.069 0.000 1.186 244 N HN 0.617 nan 8.380 nan 0.000 0.493 245 I N 0.134 120.776 120.570 0.120 0.000 2.722 245 I HA 0.210 4.381 4.170 0.001 0.000 0.292 245 I C -1.622 174.605 176.117 0.184 0.000 1.267 245 I CA -0.646 60.736 61.300 0.137 0.000 1.036 245 I CB 2.040 40.113 38.000 0.122 0.000 1.281 245 I HN 0.268 nan 8.210 nan 0.000 0.423 246 D N 6.775 127.271 120.400 0.160 0.000 2.192 246 D HA 0.479 5.120 4.640 0.001 0.000 0.246 246 D C -0.850 175.581 176.300 0.218 0.000 1.042 246 D CA -0.124 53.979 54.000 0.171 0.000 0.847 246 D CB 2.798 43.664 40.800 0.110 0.000 1.186 246 D HN 0.123 nan 8.370 nan 0.000 0.461 247 V N 2.836 122.921 119.914 0.286 0.000 2.495 247 V HA 0.442 4.563 4.120 0.001 0.000 0.298 247 V C -0.154 176.129 176.094 0.316 0.000 1.031 247 V CA -0.751 61.747 62.300 0.329 0.000 0.871 247 V CB 1.614 33.701 31.823 0.439 0.000 0.988 247 V HN 0.338 nan 8.190 nan 0.000 0.432 248 I N 4.882 125.641 120.570 0.315 0.000 2.418 248 I HA 0.474 4.644 4.170 0.001 0.000 0.287 248 I C -0.955 175.398 176.117 0.394 0.000 1.008 248 I CA -0.383 61.096 61.300 0.299 0.000 1.104 248 I CB 1.550 39.661 38.000 0.185 0.000 1.264 248 I HN 0.397 nan 8.210 nan 0.000 0.438 249 Y N 4.278 124.666 120.300 0.147 0.000 2.342 249 Y HA 0.659 5.210 4.550 0.001 0.000 0.334 249 Y C 0.208 176.200 175.900 0.153 0.000 1.067 249 Y CA -0.804 57.400 58.100 0.172 0.000 1.128 249 Y CB 1.572 40.120 38.460 0.146 0.000 1.200 249 Y HN 0.533 nan 8.280 nan 0.000 0.464 250 E N 2.530 122.890 120.200 0.267 0.000 2.356 250 E HA 0.534 4.885 4.350 0.001 0.000 0.275 250 E C -1.596 175.117 176.600 0.188 0.000 0.904 250 E CA -1.058 55.459 56.400 0.196 0.000 0.757 250 E CB 2.009 31.793 29.700 0.139 0.000 1.232 250 E HN 0.654 nan 8.360 nan 0.000 0.442 251 R N 2.967 123.539 120.500 0.120 0.000 2.532 251 R HA 0.495 4.836 4.340 0.001 0.000 0.297 251 R C -1.845 174.439 176.300 -0.027 0.000 0.984 251 R CA -0.586 55.536 56.100 0.037 0.000 0.884 251 R CB 1.704 32.050 30.300 0.077 0.000 1.182 251 R HN 0.281 nan 8.270 nan 0.000 0.442 252 V N 5.199 125.045 119.914 -0.113 0.000 2.370 252 V HA 0.503 4.623 4.120 0.001 0.000 0.283 252 V C 0.011 175.990 176.094 -0.192 0.000 1.023 252 V CA -0.667 61.568 62.300 -0.109 0.000 0.857 252 V CB 1.491 33.249 31.823 -0.109 0.000 0.985 252 V HN 0.728 nan 8.190 nan 0.000 0.443 253 R N 2.471 122.903 120.500 -0.114 0.000 2.589 253 R HA 0.560 4.901 4.340 0.001 0.000 0.293 253 R C -1.239 174.922 176.300 -0.233 0.000 0.963 253 R CA -0.820 55.181 56.100 -0.165 0.000 0.905 253 R CB 1.788 32.115 30.300 0.045 0.000 1.144 253 R HN 0.629 nan 8.270 nan 0.000 0.459 254 D N 0.233 120.261 120.400 -0.621 0.000 2.326 254 D HA 0.136 4.777 4.640 0.001 0.000 0.251 254 D C -0.959 175.275 176.300 -0.110 0.000 1.023 254 D CA -0.164 53.517 54.000 -0.532 0.000 0.966 254 D CB 1.293 41.532 40.800 -0.935 0.000 1.156 254 D HN 0.316 nan 8.370 nan 0.000 0.494 255 D N 0.459 120.910 120.400 0.085 0.000 2.461 255 D HA 0.114 4.755 4.640 0.001 0.000 0.240 255 D C -1.579 175.000 176.300 0.465 0.000 1.094 255 D CA -0.569 53.614 54.000 0.305 0.000 0.868 255 D CB -0.031 40.792 40.800 0.037 0.000 1.062 255 D HN 0.230 nan 8.370 nan 0.000 0.530 256 Y N 3.427 124.035 120.300 0.514 0.000 2.367 256 Y HA 0.346 4.897 4.550 0.001 0.000 0.342 256 Y C -0.487 175.671 175.900 0.430 0.000 0.979 256 Y CA -0.379 58.001 58.100 0.467 0.000 1.161 256 Y CB 0.624 39.389 38.460 0.508 0.000 1.155 256 Y HN 0.285 nan 8.280 nan 0.000 0.503 257 Q N 6.475 126.229 119.800 -0.077 0.000 2.309 257 Q HA 0.576 4.916 4.340 0.001 0.000 0.264 257 Q C -1.407 174.524 176.000 -0.114 0.000 1.008 257 Q CA -1.035 54.795 55.803 0.044 0.000 0.853 257 Q CB 2.897 31.720 28.738 0.141 0.000 1.314 257 Q HN 0.701 nan 8.270 nan 0.000 0.448 258 L N 2.945 124.204 121.223 0.059 0.000 2.365 258 L HA 0.551 4.892 4.340 0.001 0.000 0.273 258 L C -0.605 176.428 176.870 0.271 0.000 1.000 258 L CA -0.838 54.017 54.840 0.025 0.000 0.819 258 L CB 1.546 43.449 42.059 -0.259 0.000 1.284 258 L HN 0.719 nan 8.230 nan 0.000 0.418 259 H N 1.157 120.413 119.070 0.310 0.000 2.930 259 H HA 0.209 4.765 4.556 0.001 0.000 0.371 259 H C -1.927 173.626 175.328 0.375 0.000 1.169 259 H CA -0.852 55.405 56.048 0.348 0.000 1.157 259 H CB 1.705 31.570 29.762 0.170 0.000 1.789 259 H HN 0.742 nan 8.280 nan 0.000 0.547 260 W N 5.762 127.034 121.300 -0.046 0.000 2.322 260 W HA 0.129 4.789 4.660 0.000 0.000 0.307 260 W C 0.249 176.640 176.519 -0.213 0.000 1.220 260 W CA 0.282 57.307 57.345 -0.534 0.000 1.210 260 W CB 1.740 30.705 29.460 -0.825 0.000 1.223 260 W HN 0.947 nan 8.180 nan 0.000 0.511 261 T N 0.159 114.238 114.554 -0.792 0.000 2.735 261 T HA -0.105 4.245 4.350 0.001 0.000 0.256 261 T C 1.310 175.686 174.700 -0.541 0.000 1.042 261 T CA 2.350 64.159 62.100 -0.486 0.000 1.147 261 T CB -0.208 68.359 68.868 -0.502 0.000 0.865 261 T HN 0.686 nan 8.240 nan 0.000 0.421 262 S N -0.948 114.108 115.700 -1.073 0.000 2.081 262 S HA -0.039 4.432 4.470 0.001 0.000 0.143 262 S C 1.343 175.662 174.600 -0.468 0.000 0.663 262 S CA 0.637 58.560 58.200 -0.461 0.000 1.716 262 S CB -1.074 62.025 63.200 -0.169 0.000 1.038 262 S HN 0.842 nan 8.310 nan 0.000 0.444 263 T N 0.370 114.406 114.554 -0.863 0.000 2.975 263 T HA 0.450 4.800 4.350 0.001 0.000 0.261 263 T C 0.141 174.325 174.700 -0.861 0.000 0.984 263 T CA 0.504 62.267 62.100 -0.562 0.000 0.911 263 T CB -0.523 68.153 68.868 -0.319 0.000 1.127 263 T HN 0.974 nan 8.240 nan 0.000 0.514 264 N N -1.456 116.334 118.700 -1.516 0.000 3.261 264 N HA 0.363 5.104 4.740 0.001 0.000 0.248 264 N C -1.904 173.003 175.510 -1.006 0.000 1.498 264 N CA -1.309 51.118 53.050 -1.037 0.000 0.884 264 N CB 0.165 38.448 38.487 -0.341 0.000 1.428 264 N HN 0.157 nan 8.380 nan 0.000 0.517 265 W N 0.575 121.759 121.300 -0.192 0.000 2.376 265 W HA 0.517 5.177 4.660 0.001 0.000 0.322 265 W C 0.143 176.540 176.519 -0.203 0.000 1.160 265 W CA -0.369 56.905 57.345 -0.118 0.000 1.218 265 W CB 1.367 30.839 29.460 0.020 0.000 1.205 265 W HN 0.354 nan 8.180 nan 0.000 0.559 266 K N 1.943 122.275 120.400 -0.113 0.000 2.507 266 K HA 0.615 4.935 4.320 0.001 0.000 0.251 266 K C -0.309 176.190 176.600 -0.168 0.000 0.943 266 K CA -0.579 55.559 56.287 -0.247 0.000 0.794 266 K CB 1.269 33.500 32.500 -0.449 0.000 1.188 266 K HN 0.659 nan 8.250 nan 0.000 0.428 267 G N 1.120 109.852 108.800 -0.114 0.000 2.432 267 G HA2 0.610 4.571 3.960 0.001 0.000 0.331 267 G HA3 0.610 4.571 3.960 0.001 0.000 0.331 267 G C -0.927 173.930 174.900 -0.072 0.000 1.170 267 G CA -0.574 44.413 45.100 -0.188 0.000 0.943 267 G HN 0.545 nan 8.290 nan 0.000 0.483 268 T N -1.482 113.012 114.554 -0.100 0.000 2.933 268 T HA 0.555 4.906 4.350 0.001 0.000 0.305 268 T C -1.056 173.710 174.700 0.110 0.000 1.092 268 T CA -1.001 61.205 62.100 0.175 0.000 1.008 268 T CB 2.104 71.138 68.868 0.277 0.000 1.102 268 T HN 0.502 nan 8.240 nan 0.000 0.469 269 N N 0.969 119.831 118.700 0.271 0.000 2.342 269 N HA 0.557 5.298 4.740 0.001 0.000 0.293 269 N C -1.106 174.538 175.510 0.223 0.000 1.026 269 N CA -0.329 52.929 53.050 0.346 0.000 0.857 269 N CB 1.890 40.676 38.487 0.498 0.000 1.256 269 N HN 0.721 nan 8.380 nan 0.000 0.484 270 T N 3.015 117.666 114.554 0.163 0.000 2.758 270 T HA 0.322 4.673 4.350 0.001 0.000 0.285 270 T C -0.157 174.530 174.700 -0.022 0.000 0.981 270 T CA -0.583 61.539 62.100 0.037 0.000 0.965 270 T CB 0.546 69.392 68.868 -0.036 0.000 0.927 270 T HN 0.352 nan 8.240 nan 0.000 0.448 271 K N 2.180 122.558 120.400 -0.037 0.000 2.237 271 K HA 0.197 4.518 4.320 0.001 0.000 0.270 271 K C -0.096 176.411 176.600 -0.156 0.000 1.015 271 K CA -0.664 55.570 56.287 -0.088 0.000 0.949 271 K CB 0.340 32.816 32.500 -0.040 0.000 0.976 271 K HN 0.539 nan 8.250 nan 0.000 0.472 272 D N 1.674 121.961 120.400 -0.188 0.000 2.692 272 D HA -0.194 4.447 4.640 0.001 0.000 0.233 272 D C 0.741 176.894 176.300 -0.245 0.000 1.172 272 D CA 0.741 54.632 54.000 -0.182 0.000 0.636 272 D CB -0.427 40.299 40.800 -0.123 0.000 1.028 272 D HN 0.455 nan 8.370 nan 0.000 0.419 273 K N -0.988 119.186 120.400 -0.377 0.000 2.025 273 K HA -0.068 4.252 4.320 0.001 0.000 0.207 273 K C 0.589 176.731 176.600 -0.764 0.000 1.049 273 K CA 1.209 57.052 56.287 -0.739 0.000 0.933 273 K CB 0.224 31.950 32.500 -1.289 0.000 0.714 273 K HN 0.441 nan 8.250 nan 0.000 0.438 274 W N -0.273 120.939 121.300 -0.147 0.000 2.962 274 W HA 0.309 4.970 4.660 0.001 0.000 0.341 274 W C -0.820 175.632 176.519 -0.112 0.000 1.155 274 W CA -0.625 56.645 57.345 -0.124 0.000 1.165 274 W CB 1.285 30.657 29.460 -0.147 0.000 1.435 274 W HN -0.322 nan 8.180 nan 0.000 0.546 275 T N 1.845 116.499 114.554 0.166 0.000 3.031 275 T HA 0.161 4.512 4.350 0.001 0.000 0.305 275 T C -1.004 173.741 174.700 0.074 0.000 0.985 275 T CA -0.599 61.548 62.100 0.078 0.000 1.008 275 T CB 1.453 70.345 68.868 0.040 0.000 1.005 275 T HN 0.085 nan 8.240 nan 0.000 0.444 276 D N 2.912 123.348 120.400 0.060 0.000 2.317 276 D HA 0.263 4.903 4.640 0.001 0.000 0.234 276 D C 0.091 176.435 176.300 0.073 0.000 1.112 276 D CA -0.385 53.648 54.000 0.054 0.000 0.840 276 D CB 1.671 42.497 40.800 0.043 0.000 1.078 276 D HN 0.279 nan 8.370 nan 0.000 0.486 277 R N 1.249 121.788 120.500 0.066 0.000 2.393 277 R HA 0.335 4.676 4.340 0.001 0.000 0.315 277 R C -0.976 175.368 176.300 0.074 0.000 0.952 277 R CA -0.486 55.663 56.100 0.081 0.000 0.842 277 R CB 1.145 31.485 30.300 0.066 0.000 1.163 277 R HN 0.233 nan 8.270 nan 0.000 0.450 278 S N 2.509 118.272 115.700 0.106 0.000 2.594 278 S HA 0.310 4.781 4.470 0.001 0.000 0.322 278 S C -1.047 173.612 174.600 0.098 0.000 1.085 278 S CA -0.399 57.844 58.200 0.072 0.000 1.116 278 S CB 1.237 64.465 63.200 0.047 0.000 0.979 278 S HN 0.581 nan 8.310 nan 0.000 0.465 279 S N 3.429 119.165 115.700 0.061 0.000 2.578 279 S HA 0.688 5.158 4.470 0.001 0.000 0.301 279 S C -0.972 173.638 174.600 0.018 0.000 1.091 279 S CA -0.505 57.738 58.200 0.071 0.000 1.032 279 S CB 1.401 64.638 63.200 0.061 0.000 1.064 279 S HN 0.837 nan 8.310 nan 0.000 0.508 280 E N 1.168 121.382 120.200 0.023 0.000 2.335 280 E HA 0.413 4.763 4.350 0.001 0.000 0.280 280 E C -1.468 175.055 176.600 -0.129 0.000 0.918 280 E CA -0.767 55.570 56.400 -0.105 0.000 0.765 280 E CB 1.232 30.805 29.700 -0.211 0.000 1.218 280 E HN 0.484 nan 8.360 nan 0.000 0.425 281 R N 3.066 123.445 120.500 -0.202 0.000 2.254 281 R HA 0.365 4.705 4.340 0.001 0.000 0.318 281 R C -1.916 174.210 176.300 -0.290 0.000 1.031 281 R CA 0.064 56.085 56.100 -0.132 0.000 0.905 281 R CB 0.259 30.516 30.300 -0.071 0.000 1.050 281 R HN 0.402 nan 8.270 nan 0.000 0.456 282 Y N 2.331 122.630 120.300 -0.001 0.000 2.509 282 Y HA 0.486 5.037 4.550 0.001 0.000 0.341 282 Y C 0.181 176.060 175.900 -0.035 0.000 1.038 282 Y CA -0.722 57.362 58.100 -0.026 0.000 1.089 282 Y CB 1.751 40.188 38.460 -0.039 0.000 1.241 282 Y HN 0.243 nan 8.280 nan 0.000 0.468 283 K N 2.991 123.455 120.400 0.106 0.000 2.323 283 K HA 0.504 4.825 4.320 0.001 0.000 0.259 283 K C -1.419 175.166 176.600 -0.025 0.000 0.947 283 K CA -0.413 55.895 56.287 0.034 0.000 0.819 283 K CB 1.104 33.612 32.500 0.012 0.000 1.109 283 K HN 0.696 nan 8.250 nan 0.000 0.429 284 I N 2.726 123.260 120.570 -0.060 0.000 2.339 284 I HA 0.131 4.302 4.170 0.001 0.000 0.290 284 I C -0.064 175.945 176.117 -0.179 0.000 0.994 284 I CA -0.547 60.639 61.300 -0.189 0.000 1.191 284 I CB 1.472 39.265 38.000 -0.346 0.000 1.343 284 I HN 0.341 nan 8.210 nan 0.000 0.458 285 D N 5.895 126.182 120.400 -0.187 0.000 2.441 285 D HA 0.162 4.802 4.640 0.001 0.000 0.231 285 D C 0.302 176.466 176.300 -0.227 0.000 1.073 285 D CA -0.444 53.473 54.000 -0.138 0.000 0.850 285 D CB 0.792 41.522 40.800 -0.117 0.000 1.062 285 D HN 0.381 nan 8.370 nan 0.000 0.524 286 W N 2.301 123.617 121.300 0.027 0.000 2.519 286 W HA 0.033 4.694 4.660 0.001 0.000 0.266 286 W C 1.910 178.377 176.519 -0.087 0.000 1.253 286 W CA 0.102 57.469 57.345 0.037 0.000 1.274 286 W CB 0.354 29.877 29.460 0.105 0.000 1.114 286 W HN 0.481 nan 8.180 nan 0.000 0.596 287 E N 0.089 120.348 120.200 0.099 0.000 2.075 287 E HA -0.065 4.286 4.350 0.001 0.000 0.190 287 E C 1.889 178.444 176.600 -0.077 0.000 0.969 287 E CA 0.713 57.130 56.400 0.028 0.000 0.815 287 E CB -0.089 29.636 29.700 0.041 0.000 0.776 287 E HN 0.167 nan 8.360 nan 0.000 0.457 288 K N 0.673 120.993 120.400 -0.133 0.000 2.365 288 K HA -0.007 4.313 4.320 0.001 0.000 0.197 288 K C -0.365 176.038 176.600 -0.328 0.000 1.042 288 K CA 0.307 56.492 56.287 -0.171 0.000 0.987 288 K CB 0.257 32.679 32.500 -0.130 0.000 0.779 288 K HN 0.063 nan 8.250 nan 0.000 0.484 289 E N 1.539 121.366 120.200 -0.623 0.000 2.252 289 E HA -0.202 4.149 4.350 0.001 0.000 0.199 289 E C -0.990 174.961 176.600 -1.081 0.000 1.352 289 E CA 0.668 56.231 56.400 -1.396 0.000 0.682 289 E CB -1.348 27.883 29.700 -0.782 0.000 1.142 289 E HN 0.548 nan 8.360 nan 0.000 0.367 290 E N -0.035 119.676 120.200 -0.815 0.000 2.372 290 E HA 0.630 4.981 4.350 0.001 0.000 0.279 290 E C -0.779 175.677 176.600 -0.240 0.000 0.946 290 E CA -1.005 55.266 56.400 -0.216 0.000 0.769 290 E CB 1.589 31.236 29.700 -0.089 0.000 1.230 290 E HN 0.053 nan 8.360 nan 0.000 0.442 291 M N 1.864 121.152 119.600 -0.519 0.000 2.456 291 M HA 0.468 4.949 4.480 0.001 0.000 0.324 291 M C -0.905 175.317 176.300 -0.129 0.000 1.124 291 M CA -0.479 54.544 55.300 -0.462 0.000 0.959 291 M CB 2.376 34.430 32.600 -0.911 0.000 1.692 291 M HN 0.866 nan 8.290 nan 0.000 0.444 292 T N -0.488 114.069 114.554 0.005 0.000 2.883 292 T HA 0.760 5.111 4.350 0.001 0.000 0.301 292 T C -1.082 173.679 174.700 0.103 0.000 1.158 292 T CA -0.980 61.163 62.100 0.073 0.000 1.007 292 T CB 1.915 70.797 68.868 0.024 0.000 1.186 292 T HN 0.763 nan 8.240 nan 0.000 0.499 293 N N 0.000 118.723 118.700 0.038 0.000 1.763 293 N HA 0.000 4.741 4.740 0.001 0.000 0.220 293 N CA 0.000 52.971 53.050 -0.131 0.000 0.885 293 N CB 0.000 38.274 38.487 -0.354 0.000 1.341 293 N HN 0.000 nan 8.380 nan 0.000 0.667