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 3nzx_1_T DATA FIRST_RESID 5 DATA SEQUENCE GTGYDLSNSV FSPGGKNFQV EYAVKAVENG TTSIGIKCND GVVFAVEKLI DATA SEQUENCE TSKLLVPQKN VKIQVVDRHI GCVYSGLIPD GRHLVNRGRE EAASFKKLYK DATA SEQUENCE TPIPIPAFAD RLGQYVQAHT LYNSVRPFGV STIFGGVDKN GAHLYMLEPS DATA SEQUENCE GSYWGYKGAA TGKGRQSAKA ELEKLVXXXL SAREAVKQAA KIIYLXAHED DATA SEQUENCE NKDFELEISW CSLSGLHKFV KGDLLQEAID FAQKEIN 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 5 G C 0.000 175.013 174.900 0.189 0.000 0.946 5 G CA 0.000 45.172 45.100 0.121 0.000 0.502 6 T N -4.379 110.196 114.554 0.034 0.000 2.669 6 T HA 0.653 5.003 4.350 -0.000 0.000 0.283 6 T C 1.117 175.722 174.700 -0.158 0.000 1.019 6 T CA 0.574 62.700 62.100 0.044 0.000 1.039 6 T CB 1.341 70.219 68.868 0.015 0.000 1.374 6 T HN 2.600 nan 8.240 nan 0.000 0.523 7 G N -0.637 108.107 108.800 -0.093 0.000 2.176 7 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.253 7 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.253 7 G C 0.517 175.332 174.900 -0.141 0.000 0.979 7 G CA 0.494 45.514 45.100 -0.134 0.000 0.641 7 G HN 0.787 nan 8.290 nan 0.000 0.530 8 Y N 1.612 121.867 120.300 -0.076 0.000 2.569 8 Y HA 0.033 4.583 4.550 -0.000 0.000 0.293 8 Y C 2.308 178.176 175.900 -0.053 0.000 1.144 8 Y CA 1.521 59.597 58.100 -0.040 0.000 1.321 8 Y CB 0.173 38.630 38.460 -0.005 0.000 0.982 8 Y HN 0.526 nan 8.280 nan 0.000 0.558 9 D N -1.054 119.343 120.400 -0.004 0.000 2.368 9 D HA 0.021 4.661 4.640 -0.000 0.000 0.218 9 D C 1.073 177.371 176.300 -0.004 0.000 1.112 9 D CA 0.272 54.239 54.000 -0.054 0.000 0.834 9 D CB -0.402 40.292 40.800 -0.177 0.000 0.953 9 D HN 0.370 nan 8.370 nan 0.000 0.505 10 L N -0.671 120.553 121.223 0.002 0.000 2.463 10 L HA 0.179 4.519 4.340 -0.000 0.000 0.219 10 L C 1.016 177.886 176.870 -0.000 0.000 1.088 10 L CA 0.121 54.968 54.840 0.011 0.000 0.849 10 L CB 0.261 42.316 42.059 -0.006 0.000 1.012 10 L HN -0.120 nan 8.230 nan 0.000 0.468 11 S N -0.312 115.382 115.700 -0.010 0.000 2.482 11 S HA 0.210 4.680 4.470 -0.000 0.000 0.303 11 S C 0.705 175.289 174.600 -0.027 0.000 1.091 11 S CA -0.648 57.542 58.200 -0.016 0.000 1.057 11 S CB 1.483 64.671 63.200 -0.019 0.000 1.031 11 S HN 0.119 nan 8.310 nan 0.000 0.485 12 N N 2.638 121.318 118.700 -0.034 0.000 2.069 12 N HA -0.132 4.608 4.740 -0.000 0.000 0.191 12 N C 1.534 176.985 175.510 -0.098 0.000 1.031 12 N CA 2.318 55.335 53.050 -0.055 0.000 0.852 12 N CB -0.268 38.195 38.487 -0.040 0.000 1.018 12 N HN 0.584 nan 8.380 nan 0.000 0.423 13 S N -0.789 114.846 115.700 -0.109 0.000 2.631 13 S HA 0.183 4.653 4.470 -0.000 0.000 0.217 13 S C 0.482 174.934 174.600 -0.247 0.000 0.958 13 S CA -0.557 57.523 58.200 -0.200 0.000 0.920 13 S CB -0.329 62.750 63.200 -0.201 0.000 0.776 13 S HN 0.012 nan 8.310 nan 0.000 0.517 14 V N 2.918 122.756 119.914 -0.127 0.000 2.572 14 V HA 0.259 4.379 4.120 -0.000 0.000 0.291 14 V C -0.073 176.012 176.094 -0.015 0.000 1.039 14 V CA -0.345 61.936 62.300 -0.032 0.000 1.055 14 V CB -0.450 31.419 31.823 0.077 0.000 0.969 14 V HN 0.371 nan 8.190 nan 0.000 0.482 15 F N 3.594 123.602 119.950 0.095 0.000 2.438 15 F HA 0.349 4.876 4.527 -0.000 0.000 0.356 15 F C 1.065 176.920 175.800 0.090 0.000 1.099 15 F CA -0.099 57.940 58.000 0.065 0.000 1.185 15 F CB 1.260 40.275 39.000 0.025 0.000 1.115 15 F HN 0.628 nan 8.300 nan 0.000 0.526 16 S N 3.523 119.378 115.700 0.258 0.000 2.632 16 S HA 0.331 4.801 4.470 -0.000 0.000 0.267 16 S C -2.071 172.417 174.600 -0.186 0.000 1.276 16 S CA -1.281 56.899 58.200 -0.032 0.000 0.998 16 S CB 1.087 64.474 63.200 0.311 0.000 0.953 16 S HN 0.388 nan 8.310 nan 0.000 0.547 17 P HA 0.110 nan 4.420 nan 0.000 0.247 17 P C 0.157 177.386 177.300 -0.118 0.000 1.215 17 P CA 0.988 63.926 63.100 -0.270 0.000 0.752 17 P CB -0.625 30.892 31.700 -0.304 0.000 0.927 18 G N -1.722 107.066 108.800 -0.020 0.000 2.666 18 G HA2 0.445 4.405 3.960 -0.000 0.000 0.303 18 G HA3 0.445 4.405 3.960 -0.000 0.000 0.303 18 G C 0.899 175.786 174.900 -0.022 0.000 1.412 18 G CA -0.096 44.989 45.100 -0.024 0.000 0.979 18 G HN 0.107 nan 8.290 nan 0.000 0.507 19 G N 1.637 110.423 108.800 -0.023 0.000 2.418 19 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.259 19 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.259 19 G C 1.146 176.145 174.900 0.164 0.000 0.989 19 G CA 1.933 47.032 45.100 -0.001 0.000 0.646 19 G HN 1.473 nan 8.290 nan 0.000 0.570 20 K N -3.247 117.210 120.400 0.096 0.000 8.078 20 K HA -0.243 4.077 4.320 -0.000 0.000 0.206 20 K C 0.961 177.723 176.600 0.270 0.000 1.559 20 K CA 0.778 57.154 56.287 0.148 0.000 0.961 20 K CB -1.574 31.002 32.500 0.126 0.000 0.399 20 K HN 0.511 nan 8.250 nan 0.000 0.476 21 N N 0.318 118.918 118.700 -0.166 0.000 2.456 21 N HA -0.261 4.479 4.740 -0.000 0.000 0.236 21 N C 0.845 176.311 175.510 -0.073 0.000 1.299 21 N CA 1.693 54.685 53.050 -0.096 0.000 0.822 21 N CB -0.590 37.857 38.487 -0.067 0.000 1.240 21 N HN 0.336 nan 8.380 nan 0.000 0.595 22 F N 0.179 120.008 119.950 -0.203 0.000 2.147 22 F HA -0.265 4.262 4.527 -0.000 0.000 0.301 22 F C 2.492 177.881 175.800 -0.684 0.000 1.084 22 F CA 1.451 59.192 58.000 -0.432 0.000 1.268 22 F CB -0.184 38.525 39.000 -0.485 0.000 1.009 22 F HN 0.215 nan 8.300 nan 0.000 0.486 23 Q N -0.048 119.579 119.800 -0.289 0.000 2.135 23 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 23 Q C 2.599 178.541 176.000 -0.096 0.000 0.981 23 Q CA 1.369 57.042 55.803 -0.217 0.000 0.856 23 Q CB -0.787 27.896 28.738 -0.093 0.000 0.902 23 Q HN 0.329 nan 8.270 nan 0.000 0.425 24 V N 1.058 120.915 119.914 -0.094 0.000 2.358 24 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 24 V C 2.077 178.174 176.094 0.004 0.000 1.047 24 V CA 1.653 63.934 62.300 -0.032 0.000 1.035 24 V CB -0.404 31.391 31.823 -0.047 0.000 0.658 24 V HN 0.374 nan 8.190 nan 0.000 0.452 25 E N -0.766 119.407 120.200 -0.045 0.000 2.110 25 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 25 E C 2.174 178.923 176.600 0.248 0.000 0.988 25 E CA 1.351 57.776 56.400 0.042 0.000 0.804 25 E CB -0.135 29.529 29.700 -0.059 0.000 0.745 25 E HN 0.627 nan 8.360 nan 0.000 0.458 26 Y N 0.128 120.473 120.300 0.075 0.000 2.373 26 Y HA 0.005 4.555 4.550 -0.000 0.000 0.293 26 Y C 2.281 178.213 175.900 0.053 0.000 1.129 26 Y CA 0.419 58.565 58.100 0.077 0.000 1.226 26 Y CB -0.945 37.568 38.460 0.088 0.000 1.000 26 Y HN 0.025 nan 8.280 nan 0.000 0.549 27 A N -0.240 122.699 122.820 0.199 0.000 1.933 27 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 27 A C 2.508 180.162 177.584 0.115 0.000 1.175 27 A CA 1.700 53.812 52.037 0.125 0.000 0.628 27 A CB -1.077 17.976 19.000 0.088 0.000 0.814 27 A HN 0.204 nan 8.150 nan 0.000 0.444 28 V N 0.578 120.563 119.914 0.118 0.000 2.392 28 V HA -0.270 3.850 4.120 -0.000 0.000 0.249 28 V C 2.534 178.686 176.094 0.097 0.000 1.059 28 V CA 2.172 64.534 62.300 0.102 0.000 1.051 28 V CB -0.611 31.269 31.823 0.094 0.000 0.658 28 V HN 0.431 nan 8.190 nan 0.000 0.455 29 K N 0.485 120.950 120.400 0.109 0.000 2.063 29 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 29 K C 2.301 178.940 176.600 0.064 0.000 1.048 29 K CA 1.701 58.034 56.287 0.077 0.000 0.928 29 K CB -0.905 31.630 32.500 0.059 0.000 0.713 29 K HN 0.498 nan 8.250 nan 0.000 0.442 30 A N 1.016 123.880 122.820 0.073 0.000 1.978 30 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 30 A C 2.499 180.124 177.584 0.069 0.000 1.170 30 A CA 1.591 53.666 52.037 0.063 0.000 0.636 30 A CB -0.526 18.513 19.000 0.065 0.000 0.810 30 A HN 0.076 nan 8.150 nan 0.000 0.448 31 V N 0.150 120.112 119.914 0.079 0.000 2.283 31 V HA -0.241 3.879 4.120 -0.000 0.000 0.243 31 V C 2.272 178.409 176.094 0.073 0.000 1.039 31 V CA 2.098 64.449 62.300 0.085 0.000 1.016 31 V CB -0.982 30.896 31.823 0.093 0.000 0.650 31 V HN 0.657 nan 8.190 nan 0.000 0.449 32 E N 0.627 120.865 120.200 0.064 0.000 2.267 32 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 32 E C 1.884 178.509 176.600 0.041 0.000 0.998 32 E CA 1.066 57.497 56.400 0.051 0.000 0.830 32 E CB -0.318 29.411 29.700 0.048 0.000 0.751 32 E HN 0.582 nan 8.360 nan 0.000 0.491 33 N N 1.018 119.744 118.700 0.043 0.000 2.461 33 N HA -0.040 4.700 4.740 -0.000 0.000 0.188 33 N C 0.364 175.898 175.510 0.040 0.000 1.134 33 N CA 0.239 53.309 53.050 0.035 0.000 0.878 33 N CB 0.329 38.835 38.487 0.032 0.000 0.972 33 N HN 0.042 nan 8.380 nan 0.000 0.456 34 G N -0.535 108.295 108.800 0.051 0.000 2.488 34 G HA2 0.279 4.239 3.960 -0.000 0.000 0.318 34 G HA3 0.279 4.239 3.960 -0.000 0.000 0.318 34 G C -0.394 174.535 174.900 0.048 0.000 1.188 34 G CA -0.283 44.852 45.100 0.058 0.000 0.944 34 G HN 0.062 nan 8.290 nan 0.000 0.495 35 T N -0.100 114.484 114.554 0.050 0.000 2.906 35 T HA 0.222 4.572 4.350 -0.000 0.000 0.329 35 T C 0.943 175.659 174.700 0.027 0.000 1.091 35 T CA 0.761 62.880 62.100 0.033 0.000 1.127 35 T CB 0.507 69.397 68.868 0.037 0.000 1.035 35 T HN 0.679 nan 8.240 nan 0.000 0.547 36 T N 1.445 116.000 114.554 0.001 0.000 2.882 36 T HA 0.560 4.910 4.350 -0.000 0.000 0.287 36 T C -0.421 174.283 174.700 0.005 0.000 0.992 36 T CA -0.656 61.445 62.100 0.002 0.000 1.076 36 T CB 0.280 69.137 68.868 -0.019 0.000 0.961 36 T HN 0.705 nan 8.240 nan 0.000 0.490 37 S N 4.048 119.762 115.700 0.024 0.000 2.541 37 S HA 0.784 5.254 4.470 -0.000 0.000 0.271 37 S C -0.743 173.882 174.600 0.043 0.000 1.133 37 S CA -0.954 57.268 58.200 0.037 0.000 0.876 37 S CB 1.040 64.266 63.200 0.044 0.000 1.105 37 S HN 1.051 nan 8.310 nan 0.000 0.470 38 I N -1.863 118.739 120.570 0.054 0.000 3.343 38 I HA 1.024 5.194 4.170 -0.000 0.000 0.315 38 I C -0.212 175.930 176.117 0.043 0.000 1.153 38 I CA -1.207 60.113 61.300 0.034 0.000 0.952 38 I CB 1.861 39.868 38.000 0.012 0.000 1.287 38 I HN 0.935 nan 8.210 nan 0.000 0.472 39 G N 1.971 110.754 108.800 -0.027 0.000 2.740 39 G HA2 0.730 4.690 3.960 -0.000 0.000 0.296 39 G HA3 0.730 4.690 3.960 -0.000 0.000 0.296 39 G C -1.540 173.266 174.900 -0.157 0.000 1.439 39 G CA -0.539 44.478 45.100 -0.139 0.000 1.066 39 G HN 0.582 nan 8.290 nan 0.000 0.527 40 I N 1.529 121.970 120.570 -0.216 0.000 2.418 40 I HA 0.365 4.535 4.170 -0.000 0.000 0.287 40 I C 0.123 176.140 176.117 -0.166 0.000 1.008 40 I CA -0.784 60.431 61.300 -0.140 0.000 1.104 40 I CB 2.348 40.290 38.000 -0.098 0.000 1.264 40 I HN 0.319 nan 8.210 nan 0.000 0.438 41 K N 6.678 127.009 120.400 -0.115 0.000 2.276 41 K HA 0.441 4.761 4.320 -0.000 0.000 0.285 41 K C -0.242 176.312 176.600 -0.077 0.000 1.062 41 K CA -0.512 55.712 56.287 -0.106 0.000 0.918 41 K CB 0.789 33.237 32.500 -0.085 0.000 1.055 41 K HN 0.880 nan 8.250 nan 0.000 0.477 42 C N 1.731 120.989 119.300 -0.069 0.000 2.484 42 C HA 0.347 4.807 4.460 -0.000 0.000 0.409 42 C C 1.584 176.545 174.990 -0.048 0.000 1.434 42 C CA -0.548 58.443 59.018 -0.046 0.000 1.913 42 C CB 0.041 27.769 27.740 -0.021 0.000 2.028 42 C HN 1.027 nan 8.230 nan 0.000 0.516 43 N N 0.358 119.036 118.700 -0.038 0.000 2.573 43 N HA -0.085 4.655 4.740 -0.000 0.000 0.187 43 N C 0.176 175.659 175.510 -0.045 0.000 1.107 43 N CA 1.249 54.275 53.050 -0.040 0.000 0.918 43 N CB -0.280 38.189 38.487 -0.031 0.000 0.966 43 N HN 0.910 nan 8.380 nan 0.000 0.448 44 D N -1.791 118.581 120.400 -0.047 0.000 2.755 44 D HA 0.196 4.836 4.640 -0.000 0.000 0.293 44 D C 0.179 176.446 176.300 -0.055 0.000 1.642 44 D CA -0.293 53.677 54.000 -0.051 0.000 0.825 44 D CB 0.134 40.904 40.800 -0.050 0.000 1.303 44 D HN 0.255 nan 8.370 nan 0.000 0.434 45 G N -0.555 108.215 108.800 -0.050 0.000 2.435 45 G HA2 0.611 4.571 3.960 -0.000 0.000 0.296 45 G HA3 0.611 4.571 3.960 -0.000 0.000 0.296 45 G C -1.610 173.262 174.900 -0.048 0.000 1.240 45 G CA -0.022 45.053 45.100 -0.042 0.000 0.872 45 G HN 0.785 nan 8.290 nan 0.000 0.480 46 V N -2.978 116.903 119.914 -0.055 0.000 3.120 46 V HA 0.883 5.003 4.120 -0.000 0.000 0.303 46 V C -0.938 174.989 176.094 -0.279 0.000 1.238 46 V CA -0.997 61.184 62.300 -0.198 0.000 1.008 46 V CB 1.343 33.016 31.823 -0.249 0.000 1.064 46 V HN 1.018 nan 8.190 nan 0.000 0.434 47 V N 2.640 122.287 119.914 -0.445 0.000 2.604 47 V HA 0.707 4.827 4.120 -0.000 0.000 0.305 47 V C -0.915 174.795 176.094 -0.640 0.000 1.043 47 V CA -0.283 61.814 62.300 -0.337 0.000 0.888 47 V CB 1.715 33.462 31.823 -0.126 0.000 0.995 47 V HN 0.801 nan 8.190 nan 0.000 0.429 48 F N 2.092 122.067 119.950 0.043 0.000 2.546 48 F HA 0.909 5.436 4.527 -0.000 0.000 0.320 48 F C 0.319 176.124 175.800 0.010 0.000 1.076 48 F CA -0.563 57.452 58.000 0.026 0.000 0.928 48 F CB 2.241 41.265 39.000 0.040 0.000 1.189 48 F HN 0.647 nan 8.300 nan 0.000 0.465 49 A N 1.570 124.492 122.820 0.171 0.000 2.589 49 A HA 0.801 5.121 4.320 -0.000 0.000 0.296 49 A C -2.038 175.604 177.584 0.097 0.000 1.062 49 A CA -0.755 51.350 52.037 0.112 0.000 0.686 49 A CB 1.805 20.847 19.000 0.070 0.000 1.282 49 A HN 0.795 nan 8.150 nan 0.000 0.404 50 V N 0.603 120.568 119.914 0.085 0.000 3.147 50 V HA 0.643 4.763 4.120 -0.000 0.000 0.306 50 V C -0.764 175.359 176.094 0.049 0.000 1.209 50 V CA -0.529 61.803 62.300 0.053 0.000 1.023 50 V CB 1.975 33.820 31.823 0.035 0.000 1.059 50 V HN 1.081 nan 8.190 nan 0.000 0.435 51 E N 3.266 123.469 120.200 0.005 0.000 2.227 51 E HA 0.400 4.750 4.350 -0.000 0.000 0.282 51 E C -0.926 175.698 176.600 0.040 0.000 1.015 51 E CA -0.515 55.865 56.400 -0.032 0.000 0.823 51 E CB 1.044 30.647 29.700 -0.161 0.000 1.081 51 E HN 0.565 nan 8.360 nan 0.000 0.396 52 K N 5.569 126.038 120.400 0.115 0.000 2.540 52 K HA 0.281 4.601 4.320 -0.000 0.000 0.218 52 K C -0.507 176.161 176.600 0.113 0.000 1.017 52 K CA -0.422 55.921 56.287 0.094 0.000 1.029 52 K CB 0.725 33.271 32.500 0.077 0.000 1.348 52 K HN 0.535 nan 8.250 nan 0.000 0.508 53 L N 3.921 125.204 121.223 0.100 0.000 2.601 53 L HA -0.020 4.320 4.340 -0.000 0.000 0.277 53 L C 0.465 177.386 176.870 0.087 0.000 1.219 53 L CA 0.247 55.156 54.840 0.115 0.000 0.915 53 L CB 0.019 42.137 42.059 0.098 0.000 1.160 53 L HN 0.404 nan 8.230 nan 0.000 0.494 54 I N 3.931 124.552 120.570 0.086 0.000 2.260 54 I HA 0.016 4.186 4.170 -0.000 0.000 0.297 54 I C 1.499 177.645 176.117 0.049 0.000 1.143 54 I CA 0.096 61.425 61.300 0.049 0.000 1.271 54 I CB 0.405 38.419 38.000 0.024 0.000 1.461 54 I HN 0.672 nan 8.210 nan 0.000 0.530 55 T N 3.287 117.867 114.554 0.043 0.000 2.759 55 T HA -0.101 4.249 4.350 -0.000 0.000 0.269 55 T C 0.980 175.698 174.700 0.030 0.000 1.042 55 T CA 1.545 63.668 62.100 0.038 0.000 1.140 55 T CB 0.063 68.951 68.868 0.033 0.000 0.864 55 T HN 0.728 nan 8.240 nan 0.000 0.455 56 S N -1.299 114.415 115.700 0.024 0.000 2.611 56 S HA 0.366 4.836 4.470 -0.000 0.000 0.268 56 S C -0.218 174.389 174.600 0.011 0.000 1.156 56 S CA -0.921 57.289 58.200 0.018 0.000 0.817 56 S CB 1.192 64.401 63.200 0.016 0.000 1.122 56 S HN -0.170 nan 8.310 nan 0.000 0.466 57 K N 0.968 121.373 120.400 0.008 0.000 2.515 57 K HA 0.167 4.487 4.320 -0.000 0.000 0.196 57 K C 1.525 178.127 176.600 0.002 0.000 1.038 57 K CA 0.609 56.897 56.287 0.003 0.000 0.967 57 K CB -0.759 31.743 32.500 0.002 0.000 0.780 57 K HN 0.610 nan 8.250 nan 0.000 0.483 58 L N 0.211 121.437 121.223 0.005 0.000 2.313 58 L HA -0.055 4.285 4.340 -0.000 0.000 0.214 58 L C 0.375 177.248 176.870 0.004 0.000 1.119 58 L CA -0.046 54.797 54.840 0.005 0.000 0.809 58 L CB -0.240 41.823 42.059 0.007 0.000 0.933 58 L HN -0.021 nan 8.230 nan 0.000 0.449 59 L N 0.886 122.112 121.223 0.005 0.000 2.500 59 L HA 0.024 4.364 4.340 -0.000 0.000 0.272 59 L C 0.144 177.013 176.870 -0.001 0.000 1.149 59 L CA 0.431 55.274 54.840 0.005 0.000 0.897 59 L CB 0.451 42.515 42.059 0.008 0.000 1.178 59 L HN -0.206 nan 8.230 nan 0.000 0.473 60 V N 7.275 127.187 119.914 -0.003 0.000 2.475 60 V HA 0.024 4.144 4.120 -0.000 0.000 0.292 60 V C -1.710 174.377 176.094 -0.011 0.000 1.003 60 V CA -1.113 61.182 62.300 -0.007 0.000 1.120 60 V CB -0.154 31.665 31.823 -0.008 0.000 0.937 60 V HN 0.664 nan 8.190 nan 0.000 0.476 61 P HA 0.087 nan 4.420 nan 0.000 0.266 61 P C 0.394 177.681 177.300 -0.022 0.000 1.195 61 P CA 0.215 63.302 63.100 -0.021 0.000 0.768 61 P CB 0.347 32.032 31.700 -0.026 0.000 0.838 62 Q N 0.086 119.872 119.800 -0.023 0.000 2.282 62 Q HA -0.230 4.110 4.340 -0.000 0.000 0.182 62 Q C 1.047 177.024 176.000 -0.038 0.000 0.609 62 Q CA 1.402 57.188 55.803 -0.028 0.000 1.397 62 Q CB -1.486 27.234 28.738 -0.030 0.000 1.458 62 Q HN 0.531 nan 8.270 nan 0.000 0.852 63 K N 0.770 121.152 120.400 -0.029 0.000 2.078 63 K HA 0.122 4.442 4.320 -0.000 0.000 0.203 63 K C 0.768 177.351 176.600 -0.028 0.000 1.043 63 K CA 0.383 56.651 56.287 -0.032 0.000 0.960 63 K CB -0.058 32.429 32.500 -0.021 0.000 0.761 63 K HN 0.284 nan 8.250 nan 0.000 0.448 64 N N 2.898 121.591 118.700 -0.011 0.000 2.744 64 N HA 0.008 4.748 4.740 -0.000 0.000 0.290 64 N C -0.379 175.132 175.510 0.003 0.000 1.206 64 N CA 0.129 53.180 53.050 0.002 0.000 1.119 64 N CB 0.155 38.651 38.487 0.015 0.000 1.449 64 N HN -0.133 nan 8.380 nan 0.000 0.514 65 V N 1.780 121.684 119.914 -0.017 0.000 2.843 65 V HA -0.007 4.113 4.120 -0.000 0.000 0.305 65 V C 1.429 177.541 176.094 0.029 0.000 1.065 65 V CA 0.316 62.608 62.300 -0.013 0.000 1.116 65 V CB 1.297 33.058 31.823 -0.103 0.000 0.968 65 V HN 0.463 nan 8.190 nan 0.000 0.487 66 K N 2.469 122.902 120.400 0.055 0.000 2.403 66 K HA 0.339 4.659 4.320 -0.000 0.000 0.199 66 K C 0.364 176.949 176.600 -0.026 0.000 1.199 66 K CA -0.108 56.177 56.287 -0.003 0.000 0.924 66 K CB 0.376 32.849 32.500 -0.046 0.000 1.137 66 K HN 0.425 nan 8.250 nan 0.000 0.510 67 I N 3.162 123.806 120.570 0.123 0.000 2.710 67 I HA -0.035 4.135 4.170 -0.000 0.000 0.286 67 I C 0.052 176.276 176.117 0.178 0.000 1.181 67 I CA 0.919 62.284 61.300 0.109 0.000 1.430 67 I CB 0.156 38.280 38.000 0.207 0.000 1.367 67 I HN 0.246 nan 8.210 nan 0.000 0.577 68 Q N 3.835 123.619 119.800 -0.026 0.000 2.365 68 Q HA 0.537 4.877 4.340 -0.000 0.000 0.269 68 Q C -0.929 174.929 176.000 -0.236 0.000 1.061 68 Q CA -0.668 55.130 55.803 -0.009 0.000 0.816 68 Q CB 3.391 32.153 28.738 0.040 0.000 1.325 68 Q HN 0.528 nan 8.270 nan 0.000 0.446 69 V N 2.667 122.460 119.914 -0.201 0.000 2.612 69 V HA 0.549 4.669 4.120 -0.000 0.000 0.301 69 V C -1.003 174.947 176.094 -0.240 0.000 1.046 69 V CA -0.401 61.669 62.300 -0.385 0.000 0.946 69 V CB 1.753 33.443 31.823 -0.223 0.000 1.003 69 V HN 0.549 nan 8.190 nan 0.000 0.459 70 V N 6.392 126.111 119.914 -0.326 0.000 2.487 70 V HA 0.477 4.597 4.120 -0.000 0.000 0.298 70 V C 0.210 176.158 176.094 -0.244 0.000 1.028 70 V CA 0.399 62.525 62.300 -0.290 0.000 0.860 70 V CB 1.063 32.602 31.823 -0.474 0.000 0.991 70 V HN 1.230 nan 8.190 nan 0.000 0.427 71 D N 3.573 123.909 120.400 -0.107 0.000 3.798 71 D HA -0.264 4.376 4.640 -0.000 0.000 0.150 71 D C 1.101 177.420 176.300 0.032 0.000 0.953 71 D CA 2.140 56.139 54.000 -0.001 0.000 1.089 71 D CB -0.224 40.636 40.800 0.100 0.000 0.535 71 D HN 0.620 nan 8.370 nan 0.000 0.563 72 R N -1.662 118.917 120.500 0.131 0.000 2.521 72 R HA 0.214 4.554 4.340 -0.000 0.000 0.289 72 R C 0.569 176.974 176.300 0.175 0.000 0.936 72 R CA 0.614 56.781 56.100 0.112 0.000 1.089 72 R CB 0.445 30.785 30.300 0.067 0.000 1.348 72 R HN 0.537 nan 8.270 nan 0.000 0.536 73 H N -1.272 117.763 119.070 -0.058 0.000 3.058 73 H HA 0.323 4.879 4.556 -0.000 0.000 0.266 73 H C 0.058 175.354 175.328 -0.053 0.000 1.135 73 H CA -0.271 55.759 56.048 -0.030 0.000 1.174 73 H CB 0.617 30.360 29.762 -0.033 0.000 1.581 73 H HN -0.071 nan 8.280 nan 0.000 0.553 74 I N 1.509 121.800 120.570 -0.465 0.000 2.474 74 I HA 0.533 4.703 4.170 -0.000 0.000 0.294 74 I C 0.296 176.094 176.117 -0.532 0.000 1.005 74 I CA -0.688 60.283 61.300 -0.549 0.000 1.113 74 I CB 2.074 39.532 38.000 -0.903 0.000 1.289 74 I HN 0.214 nan 8.210 nan 0.000 0.436 75 G N 4.280 112.774 108.800 -0.510 0.000 2.452 75 G HA2 0.597 4.557 3.960 -0.000 0.000 0.324 75 G HA3 0.597 4.557 3.960 -0.000 0.000 0.324 75 G C -1.373 173.000 174.900 -0.878 0.000 1.214 75 G CA -0.249 44.310 45.100 -0.901 0.000 0.947 75 G HN 0.671 nan 8.290 nan 0.000 0.478 76 C N 1.004 119.924 119.300 -0.633 0.000 2.535 76 C HA 0.768 5.228 4.460 -0.000 0.000 0.319 76 C C -0.197 174.647 174.990 -0.243 0.000 1.171 76 C CA -0.719 58.126 59.018 -0.289 0.000 1.394 76 C CB 0.785 28.500 27.740 -0.042 0.000 1.990 76 C HN 0.651 nan 8.230 nan 0.000 0.466 77 V N 4.644 124.480 119.914 -0.130 0.000 2.841 77 V HA 0.897 5.017 4.120 -0.000 0.000 0.310 77 V C -1.706 174.364 176.094 -0.040 0.000 1.090 77 V CA -0.321 61.861 62.300 -0.197 0.000 0.930 77 V CB 2.131 33.927 31.823 -0.044 0.000 1.014 77 V HN 0.922 nan 8.190 nan 0.000 0.425 78 Y N 1.882 122.228 120.300 0.078 0.000 2.625 78 Y HA 0.872 5.422 4.550 -0.000 0.000 0.338 78 Y C -0.560 175.385 175.900 0.074 0.000 1.123 78 Y CA -1.300 56.848 58.100 0.080 0.000 1.046 78 Y CB 1.583 40.086 38.460 0.073 0.000 1.299 78 Y HN 0.403 nan 8.280 nan 0.000 0.464 79 S N 0.600 116.474 115.700 0.290 0.000 2.502 79 S HA 0.876 5.346 4.470 -0.000 0.000 0.304 79 S C 0.129 174.845 174.600 0.194 0.000 1.097 79 S CA -0.088 58.229 58.200 0.196 0.000 1.045 79 S CB 1.261 64.534 63.200 0.121 0.000 1.019 79 S HN 1.587 nan 8.310 nan 0.000 0.481 80 G N 1.653 110.553 108.800 0.167 0.000 2.217 80 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.173 80 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.173 80 G C -1.546 173.428 174.900 0.123 0.000 1.324 80 G CA -1.103 44.074 45.100 0.129 0.000 1.225 80 G HN 0.637 nan 8.290 nan 0.000 0.494 81 L N 2.762 124.042 121.223 0.094 0.000 2.433 81 L HA 0.232 4.572 4.340 -0.000 0.000 0.284 81 L C 2.091 179.011 176.870 0.083 0.000 1.120 81 L CA -0.752 54.132 54.840 0.073 0.000 0.879 81 L CB 0.361 42.443 42.059 0.039 0.000 1.232 81 L HN 0.424 nan 8.230 nan 0.000 0.454 82 I N 3.782 124.435 120.570 0.137 0.000 2.151 82 I HA -0.199 3.971 4.170 -0.000 0.000 0.243 82 I C -0.179 176.007 176.117 0.114 0.000 1.080 82 I CA 1.708 63.137 61.300 0.216 0.000 1.339 82 I CB -1.809 36.322 38.000 0.219 0.000 1.039 82 I HN 0.495 nan 8.210 nan 0.000 0.409 83 P HA -0.126 nan 4.420 nan 0.000 0.218 83 P C 1.100 178.423 177.300 0.038 0.000 1.148 83 P CA 1.422 64.556 63.100 0.058 0.000 0.822 83 P CB -0.007 31.717 31.700 0.039 0.000 0.784 84 D N -1.074 119.332 120.400 0.011 0.000 2.144 84 D HA -0.088 4.552 4.640 -0.000 0.000 0.200 84 D C 2.250 178.561 176.300 0.019 0.000 0.978 84 D CA 1.574 55.612 54.000 0.064 0.000 0.833 84 D CB -1.130 39.715 40.800 0.076 0.000 0.961 84 D HN 0.108 nan 8.370 nan 0.000 0.470 85 G N 0.418 109.006 108.800 -0.354 0.000 2.418 85 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 85 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 85 G C 1.713 176.247 174.900 -0.609 0.000 1.158 85 G CA 0.386 44.808 45.100 -1.130 0.000 0.771 85 G HN 0.204 nan 8.290 nan 0.000 0.545 86 R N -0.766 119.632 120.500 -0.170 0.000 2.081 86 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 86 R C 2.308 178.633 176.300 0.041 0.000 1.131 86 R CA 1.463 57.594 56.100 0.051 0.000 0.960 86 R CB -0.539 29.829 30.300 0.114 0.000 0.856 86 R HN 0.565 nan 8.270 nan 0.000 0.436 87 H N 0.744 119.819 119.070 0.008 0.000 2.289 87 H HA -0.166 4.390 4.556 -0.000 0.000 0.296 87 H C 1.871 177.231 175.328 0.054 0.000 1.091 87 H CA 1.890 57.987 56.048 0.082 0.000 1.274 87 H CB -0.196 29.673 29.762 0.179 0.000 1.364 87 H HN 0.069 nan 8.280 nan 0.000 0.490 88 L N -0.108 121.129 121.223 0.023 0.000 2.131 88 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 88 L C 2.159 178.874 176.870 -0.259 0.000 1.092 88 L CA 1.155 55.855 54.840 -0.233 0.000 0.759 88 L CB -0.459 41.341 42.059 -0.432 0.000 0.903 88 L HN 0.277 nan 8.230 nan 0.000 0.435 89 V N -0.424 119.400 119.914 -0.149 0.000 2.407 89 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 89 V C 2.150 178.178 176.094 -0.110 0.000 1.041 89 V CA 1.850 64.100 62.300 -0.082 0.000 1.040 89 V CB -0.805 31.034 31.823 0.027 0.000 0.671 89 V HN 0.527 nan 8.190 nan 0.000 0.455 90 N N 0.197 118.820 118.700 -0.127 0.000 2.094 90 N HA -0.275 4.465 4.740 -0.000 0.000 0.191 90 N C 2.020 177.402 175.510 -0.213 0.000 1.023 90 N CA 1.549 54.515 53.050 -0.140 0.000 0.857 90 N CB -0.179 38.223 38.487 -0.142 0.000 1.013 90 N HN 0.271 nan 8.380 nan 0.000 0.426 91 R N 1.007 121.296 120.500 -0.351 0.000 2.070 91 R HA -0.037 4.303 4.340 -0.000 0.000 0.233 91 R C 2.214 178.300 176.300 -0.358 0.000 1.137 91 R CA 1.839 57.647 56.100 -0.488 0.000 0.945 91 R CB -1.118 28.625 30.300 -0.928 0.000 0.845 91 R HN 0.224 nan 8.270 nan 0.000 0.430 92 G N 0.208 108.826 108.800 -0.303 0.000 2.469 92 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.220 92 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.220 92 G C 1.463 176.409 174.900 0.078 0.000 1.136 92 G CA 0.990 46.023 45.100 -0.111 0.000 0.759 92 G HN 0.366 nan 8.290 nan 0.000 0.562 93 R N 0.314 120.803 120.500 -0.018 0.000 2.081 93 R HA -0.026 4.314 4.340 -0.000 0.000 0.235 93 R C 2.587 178.874 176.300 -0.021 0.000 1.131 93 R CA 1.483 57.570 56.100 -0.021 0.000 0.960 93 R CB -0.236 30.038 30.300 -0.043 0.000 0.856 93 R HN 0.507 nan 8.270 nan 0.000 0.436 94 E N 0.279 120.441 120.200 -0.062 0.000 2.047 94 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 94 E C 1.895 178.477 176.600 -0.031 0.000 0.987 94 E CA 0.861 57.227 56.400 -0.057 0.000 0.799 94 E CB -0.012 29.630 29.700 -0.097 0.000 0.752 94 E HN 0.171 nan 8.360 nan 0.000 0.449 95 E N 0.988 121.153 120.200 -0.058 0.000 2.097 95 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 95 E C 1.847 178.502 176.600 0.091 0.000 1.000 95 E CA 1.515 57.902 56.400 -0.021 0.000 0.804 95 E CB -0.233 29.395 29.700 -0.120 0.000 0.740 95 E HN 0.282 nan 8.360 nan 0.000 0.454 96 A N 0.406 123.295 122.820 0.115 0.000 1.873 96 A HA -0.011 4.309 4.320 -0.000 0.000 0.215 96 A C 2.417 180.086 177.584 0.141 0.000 1.186 96 A CA 1.978 54.101 52.037 0.144 0.000 0.616 96 A CB -1.011 18.034 19.000 0.074 0.000 0.823 96 A HN 0.343 nan 8.150 nan 0.000 0.442 97 A N -0.327 122.537 122.820 0.073 0.000 1.908 97 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 97 A C 2.526 180.137 177.584 0.046 0.000 1.181 97 A CA 2.494 54.560 52.037 0.048 0.000 0.627 97 A CB -1.073 17.935 19.000 0.013 0.000 0.818 97 A HN 0.736 nan 8.150 nan 0.000 0.445 98 S N -1.497 114.229 115.700 0.043 0.000 2.356 98 S HA -0.198 4.272 4.470 -0.000 0.000 0.223 98 S C 1.834 176.432 174.600 -0.003 0.000 1.032 98 S CA 1.740 59.942 58.200 0.004 0.000 1.005 98 S CB -0.577 62.628 63.200 0.008 0.000 0.867 98 S HN 0.572 nan 8.310 nan 0.000 0.449 99 F N 2.385 122.319 119.950 -0.028 0.000 2.069 99 F HA -0.027 4.500 4.527 0.000 0.000 0.298 99 F C 2.403 178.207 175.800 0.006 0.000 1.113 99 F CA 2.257 60.271 58.000 0.023 0.000 1.214 99 F CB -0.560 38.528 39.000 0.146 0.000 0.978 99 F HN 0.229 nan 8.300 nan 0.000 0.474 100 K N 0.651 121.226 120.400 0.292 0.000 2.032 100 K HA -0.285 4.035 4.320 -0.000 0.000 0.209 100 K C 2.372 178.966 176.600 -0.010 0.000 1.048 100 K CA 1.909 58.298 56.287 0.169 0.000 0.927 100 K CB -0.391 32.187 32.500 0.130 0.000 0.712 100 K HN 0.252 nan 8.250 nan 0.000 0.441 101 K N 0.363 120.733 120.400 -0.051 0.000 2.074 101 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 101 K C 2.128 178.617 176.600 -0.185 0.000 1.048 101 K CA 1.590 57.819 56.287 -0.097 0.000 0.926 101 K CB -0.099 32.349 32.500 -0.087 0.000 0.713 101 K HN 0.181 nan 8.250 nan 0.000 0.444 102 L N -0.359 120.647 121.223 -0.361 0.000 2.168 102 L HA -0.006 4.334 4.340 -0.000 0.000 0.203 102 L C 1.284 177.845 176.870 -0.514 0.000 1.078 102 L CA 1.364 55.882 54.840 -0.537 0.000 0.780 102 L CB -0.094 41.437 42.059 -0.880 0.000 0.939 102 L HN 0.145 nan 8.230 nan 0.000 0.451 103 Y N -0.896 119.233 120.300 -0.285 0.000 2.458 103 Y HA 0.209 4.759 4.550 -0.000 0.000 0.256 103 Y C 1.831 177.662 175.900 -0.116 0.000 1.159 103 Y CA 0.005 57.944 58.100 -0.269 0.000 1.261 103 Y CB -0.051 38.076 38.460 -0.555 0.000 1.119 103 Y HN 0.165 nan 8.280 nan 0.000 0.524 104 K N -0.151 120.267 120.400 0.031 0.000 6.796 104 K HA -0.268 4.052 4.320 -0.000 0.000 0.469 104 K C 0.530 177.183 176.600 0.087 0.000 0.368 104 K CA 2.010 58.324 56.287 0.044 0.000 1.945 104 K CB -1.821 30.700 32.500 0.034 0.000 0.693 104 K HN 0.294 nan 8.250 nan 0.000 0.773 105 T N 3.476 118.114 114.554 0.139 0.000 2.888 105 T HA 0.329 4.678 4.350 -0.000 0.000 0.301 105 T C -2.514 172.322 174.700 0.227 0.000 1.001 105 T CA -1.419 60.773 62.100 0.152 0.000 1.147 105 T CB 0.618 69.587 68.868 0.168 0.000 0.931 105 T HN 0.255 nan 8.240 nan 0.000 0.541 106 P HA 0.082 nan 4.420 nan 0.000 0.266 106 P C 0.369 177.679 177.300 0.017 0.000 1.195 106 P CA -0.294 62.795 63.100 -0.019 0.000 0.768 106 P CB 0.345 31.838 31.700 -0.344 0.000 0.838 107 I N 4.623 125.197 120.570 0.007 0.000 2.828 107 I HA -0.018 4.152 4.170 -0.000 0.000 0.292 107 I C -1.970 174.067 176.117 -0.133 0.000 1.206 107 I CA -1.624 59.440 61.300 -0.393 0.000 1.420 107 I CB 0.166 37.892 38.000 -0.457 0.000 1.368 107 I HN 0.238 nan 8.210 nan 0.000 0.556 108 P HA -0.035 nan 4.420 nan 0.000 0.267 108 P C 0.590 177.821 177.300 -0.115 0.000 1.200 108 P CA -0.267 62.772 63.100 -0.101 0.000 0.772 108 P CB 0.483 32.116 31.700 -0.111 0.000 0.855 109 I N 4.487 124.983 120.570 -0.125 0.000 2.179 109 I HA -0.127 4.043 4.170 -0.000 0.000 0.242 109 I C -0.750 175.306 176.117 -0.103 0.000 1.088 109 I CA 1.327 62.589 61.300 -0.064 0.000 1.357 109 I CB -2.961 35.043 38.000 0.007 0.000 1.051 109 I HN 0.423 nan 8.210 nan 0.000 0.409 110 P HA -0.159 nan 4.420 nan 0.000 0.214 110 P C 1.762 178.948 177.300 -0.190 0.000 1.163 110 P CA 2.317 65.333 63.100 -0.140 0.000 0.889 110 P CB -0.073 31.628 31.700 0.001 0.000 0.790 111 A N -1.125 121.607 122.820 -0.147 0.000 1.917 111 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 111 A C 2.155 179.620 177.584 -0.199 0.000 1.182 111 A CA 1.754 53.696 52.037 -0.158 0.000 0.633 111 A CB -1.927 16.924 19.000 -0.249 0.000 0.819 111 A HN 0.187 nan 8.150 nan 0.000 0.448 112 F N 0.837 120.579 119.950 -0.347 0.000 2.186 112 F HA 0.015 4.542 4.527 -0.000 0.000 0.299 112 F C 2.448 177.972 175.800 -0.460 0.000 1.090 112 F CA 0.920 58.700 58.000 -0.366 0.000 1.307 112 F CB -0.392 38.407 39.000 -0.336 0.000 1.019 112 F HN 0.251 nan 8.300 nan 0.000 0.489 113 A N -0.189 122.319 122.820 -0.521 0.000 1.877 113 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 113 A C 1.961 178.989 177.584 -0.926 0.000 1.186 113 A CA 2.079 53.620 52.037 -0.827 0.000 0.620 113 A CB -1.209 17.023 19.000 -1.279 0.000 0.822 113 A HN 0.443 nan 8.150 nan 0.000 0.443 114 D N -1.049 119.007 120.400 -0.573 0.000 2.178 114 D HA -0.111 4.529 4.640 -0.000 0.000 0.202 114 D C 2.176 178.333 176.300 -0.238 0.000 0.974 114 D CA 0.756 54.619 54.000 -0.229 0.000 0.841 114 D CB -0.036 40.750 40.800 -0.024 0.000 0.953 114 D HN 0.149 nan 8.370 nan 0.000 0.478 115 R N -0.000 120.284 120.500 -0.360 0.000 2.083 115 R HA -0.070 4.270 4.340 -0.000 0.000 0.237 115 R C 2.459 178.519 176.300 -0.400 0.000 1.137 115 R CA 0.611 56.511 56.100 -0.332 0.000 0.951 115 R CB -0.992 29.067 30.300 -0.400 0.000 0.851 115 R HN 0.354 nan 8.270 nan 0.000 0.434 116 L N -0.609 120.205 121.223 -0.682 0.000 2.056 116 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 116 L C 2.510 179.194 176.870 -0.310 0.000 1.078 116 L CA 1.432 55.899 54.840 -0.621 0.000 0.749 116 L CB -1.018 40.457 42.059 -0.973 0.000 0.901 116 L HN 0.305 nan 8.230 nan 0.000 0.433 117 G N -0.597 108.049 108.800 -0.256 0.000 2.480 117 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.216 117 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.216 117 G C 1.453 176.384 174.900 0.052 0.000 1.200 117 G CA 0.329 45.452 45.100 0.037 0.000 0.782 117 G HN 0.291 nan 8.290 nan 0.000 0.554 118 Q N -0.543 119.283 119.800 0.043 0.000 2.096 118 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 118 Q C 2.242 178.315 176.000 0.122 0.000 0.982 118 Q CA 1.364 57.208 55.803 0.069 0.000 0.850 118 Q CB -0.552 28.221 28.738 0.059 0.000 0.901 118 Q HN 0.668 nan 8.270 nan 0.000 0.422 119 Y N 1.178 121.465 120.300 -0.023 0.000 2.181 119 Y HA -0.189 4.361 4.550 -0.000 0.000 0.288 119 Y C 2.227 178.239 175.900 0.186 0.000 1.146 119 Y CA 1.006 59.141 58.100 0.059 0.000 1.164 119 Y CB -0.107 38.315 38.460 -0.063 0.000 0.982 119 Y HN -0.154 nan 8.280 nan 0.000 0.515 120 V N 0.534 120.478 119.914 0.050 0.000 2.379 120 V HA -0.264 3.856 4.120 -0.000 0.000 0.245 120 V C 2.439 178.614 176.094 0.136 0.000 1.044 120 V CA 2.106 64.417 62.300 0.017 0.000 1.036 120 V CB -0.706 31.055 31.823 -0.103 0.000 0.664 120 V HN 0.397 nan 8.190 nan 0.000 0.453 121 Q N 0.408 120.256 119.800 0.080 0.000 2.170 121 Q HA -0.206 4.134 4.340 -0.000 0.000 0.203 121 Q C 2.240 178.265 176.000 0.042 0.000 0.976 121 Q CA 2.007 57.838 55.803 0.046 0.000 0.858 121 Q CB -0.281 28.468 28.738 0.018 0.000 0.907 121 Q HN 0.614 nan 8.270 nan 0.000 0.433 122 A N 0.002 122.871 122.820 0.081 0.000 1.972 122 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 122 A C 1.237 178.836 177.584 0.025 0.000 1.169 122 A CA 1.587 53.655 52.037 0.052 0.000 0.635 122 A CB -0.782 18.257 19.000 0.066 0.000 0.810 122 A HN 0.487 nan 8.150 nan 0.000 0.446 123 H N -0.369 118.704 119.070 0.005 0.000 2.566 123 H HA 0.133 4.689 4.556 -0.000 0.000 0.280 123 H C 1.452 176.763 175.328 -0.028 0.000 1.042 123 H CA 1.216 57.265 56.048 0.002 0.000 1.168 123 H CB -0.066 29.678 29.762 -0.031 0.000 1.340 123 H HN 0.606 nan 8.280 nan 0.000 0.597 124 T N -3.404 111.155 114.554 0.008 0.000 3.091 124 T HA 0.187 4.537 4.350 -0.000 0.000 0.277 124 T C 1.234 175.810 174.700 -0.205 0.000 0.996 124 T CA -0.156 61.898 62.100 -0.078 0.000 0.897 124 T CB -0.094 68.732 68.868 -0.069 0.000 1.109 124 T HN 0.236 nan 8.240 nan 0.000 0.534 125 L N -0.405 120.631 121.223 -0.313 0.000 2.513 125 L HA 0.448 4.788 4.340 -0.000 0.000 0.222 125 L C -0.337 176.059 176.870 -0.791 0.000 1.096 125 L CA 0.005 54.467 54.840 -0.630 0.000 0.857 125 L CB 0.191 41.694 42.059 -0.927 0.000 1.026 125 L HN 0.288 nan 8.230 nan 0.000 0.469 126 Y N -1.439 118.793 120.300 -0.113 0.000 2.576 126 Y HA 0.186 4.736 4.550 -0.000 0.000 0.346 126 Y C 0.765 176.608 175.900 -0.096 0.000 1.018 126 Y CA -1.299 56.739 58.100 -0.102 0.000 1.050 126 Y CB 0.767 39.158 38.460 -0.115 0.000 1.280 126 Y HN -0.054 nan 8.280 nan 0.000 0.474 127 N N -1.308 117.441 118.700 0.082 0.000 2.280 127 N HA -0.017 4.723 4.740 -0.000 0.000 0.192 127 N C 0.288 175.804 175.510 0.010 0.000 1.109 127 N CA 0.476 53.537 53.050 0.019 0.000 0.855 127 N CB 0.187 38.675 38.487 0.003 0.000 0.974 127 N HN 0.472 nan 8.380 nan 0.000 0.482 128 S N -0.282 115.429 115.700 0.019 0.000 2.556 128 S HA 0.157 4.627 4.470 -0.000 0.000 0.216 128 S C 0.545 175.113 174.600 -0.053 0.000 0.970 128 S CA -0.277 57.905 58.200 -0.030 0.000 0.912 128 S CB -0.258 62.904 63.200 -0.063 0.000 0.790 128 S HN 0.278 nan 8.310 nan 0.000 0.504 129 V N -1.540 118.353 119.914 -0.036 0.000 3.130 129 V HA 0.692 4.812 4.120 -0.000 0.000 0.310 129 V C -0.693 175.376 176.094 -0.041 0.000 1.158 129 V CA -1.518 60.749 62.300 -0.056 0.000 1.029 129 V CB 1.878 33.646 31.823 -0.091 0.000 1.057 129 V HN 0.285 nan 8.190 nan 0.000 0.436 130 R N 1.706 122.164 120.500 -0.071 0.000 2.604 130 R HA 0.698 5.038 4.340 -0.000 0.000 0.287 130 R C -2.745 173.482 176.300 -0.121 0.000 0.970 130 R CA -1.805 54.244 56.100 -0.085 0.000 0.946 130 R CB 2.066 32.301 30.300 -0.109 0.000 1.127 130 R HN 0.640 nan 8.270 nan 0.000 0.473 131 P HA 0.076 nan 4.420 nan 0.000 0.272 131 P C -0.938 176.280 177.300 -0.137 0.000 1.240 131 P CA -0.122 62.955 63.100 -0.039 0.000 0.791 131 P CB 0.345 32.058 31.700 0.022 0.000 0.978 132 F N -0.012 119.891 119.950 -0.080 0.000 2.484 132 F HA 0.287 4.814 4.527 -0.000 0.000 0.360 132 F C 1.815 177.590 175.800 -0.041 0.000 1.101 132 F CA 0.606 58.548 58.000 -0.096 0.000 1.251 132 F CB 0.031 38.956 39.000 -0.124 0.000 1.132 132 F HN 0.294 nan 8.300 nan 0.000 0.570 133 G N 2.720 111.582 108.800 0.104 0.000 3.639 133 G HA2 0.437 4.397 3.960 -0.000 0.000 0.279 133 G HA3 0.437 4.397 3.960 -0.000 0.000 0.279 133 G C -0.835 174.127 174.900 0.103 0.000 1.312 133 G CA -0.007 45.145 45.100 0.085 0.000 1.355 133 G HN 0.572 nan 8.290 nan 0.000 0.595 134 V N -4.006 115.984 119.914 0.126 0.000 3.012 134 V HA 0.802 4.922 4.120 -0.000 0.000 0.307 134 V C -0.586 175.576 176.094 0.114 0.000 1.166 134 V CA -1.048 61.318 62.300 0.110 0.000 0.974 134 V CB 1.751 33.596 31.823 0.037 0.000 1.040 134 V HN -0.031 nan 8.190 nan 0.000 0.428 135 S N 1.527 117.310 115.700 0.138 0.000 2.475 135 S HA 0.806 5.276 4.470 -0.000 0.000 0.298 135 S C -0.174 174.539 174.600 0.187 0.000 1.119 135 S CA -0.385 57.898 58.200 0.138 0.000 1.085 135 S CB 1.641 64.912 63.200 0.119 0.000 1.028 135 S HN 0.990 nan 8.310 nan 0.000 0.489 136 T N 3.407 118.087 114.554 0.209 0.000 2.841 136 T HA 0.549 4.899 4.350 -0.000 0.000 0.283 136 T C -0.453 174.447 174.700 0.333 0.000 1.000 136 T CA -0.387 61.896 62.100 0.304 0.000 0.977 136 T CB 0.672 69.716 68.868 0.294 0.000 0.979 136 T HN 0.425 nan 8.240 nan 0.000 0.446 137 I N 4.806 125.545 120.570 0.281 0.000 2.378 137 I HA 0.637 4.807 4.170 -0.000 0.000 0.291 137 I C -0.744 175.551 176.117 0.297 0.000 0.992 137 I CA -0.855 60.561 61.300 0.193 0.000 1.154 137 I CB 0.865 38.963 38.000 0.162 0.000 1.315 137 I HN 0.647 nan 8.210 nan 0.000 0.448 138 F N 3.656 123.762 119.950 0.260 0.000 2.686 138 F HA 0.984 5.511 4.527 -0.000 0.000 0.311 138 F C -0.233 175.805 175.800 0.397 0.000 1.128 138 F CA -0.750 57.322 58.000 0.120 0.000 0.946 138 F CB 1.552 40.593 39.000 0.067 0.000 1.336 138 F HN 0.580 nan 8.300 nan 0.000 0.457 139 G N -0.800 108.281 108.800 0.469 0.000 2.320 139 G HA2 0.672 4.632 3.960 -0.000 0.000 0.296 139 G HA3 0.672 4.632 3.960 -0.000 0.000 0.296 139 G C -1.125 173.996 174.900 0.367 0.000 1.306 139 G CA -0.045 45.346 45.100 0.486 0.000 0.836 139 G HN 1.966 nan 8.290 nan 0.000 0.517 140 G N -2.353 106.623 108.800 0.293 0.000 2.325 140 G HA2 0.609 4.569 3.960 -0.000 0.000 0.295 140 G HA3 0.609 4.569 3.960 -0.000 0.000 0.295 140 G C -1.937 173.093 174.900 0.215 0.000 1.274 140 G CA 0.280 45.493 45.100 0.189 0.000 0.857 140 G HN 1.461 nan 8.290 nan 0.000 0.499 141 V N 1.952 121.978 119.914 0.187 0.000 2.459 141 V HA 0.661 4.781 4.120 -0.000 0.000 0.295 141 V C -0.615 175.617 176.094 0.230 0.000 1.029 141 V CA -0.235 62.176 62.300 0.184 0.000 0.874 141 V CB 1.325 33.203 31.823 0.091 0.000 0.985 141 V HN 1.073 nan 8.190 nan 0.000 0.438 142 D N 2.825 123.371 120.400 0.242 0.000 2.758 142 D HA 0.260 4.900 4.640 -0.000 0.000 0.279 142 D C 0.973 177.358 176.300 0.141 0.000 1.111 142 D CA -0.869 53.247 54.000 0.192 0.000 1.109 142 D CB 0.878 41.786 40.800 0.180 0.000 1.428 142 D HN 0.192 nan 8.370 nan 0.000 0.586 143 K N -0.705 119.756 120.400 0.101 0.000 2.184 143 K HA -0.250 4.070 4.320 -0.000 0.000 0.210 143 K C -0.362 176.292 176.600 0.090 0.000 1.048 143 K CA 1.990 58.323 56.287 0.078 0.000 0.931 143 K CB -0.605 31.936 32.500 0.067 0.000 0.718 143 K HN 0.627 nan 8.250 nan 0.000 0.465 144 N N -0.910 117.874 118.700 0.140 0.000 2.733 144 N HA 0.350 5.090 4.740 -0.000 0.000 0.271 144 N C -0.295 175.286 175.510 0.118 0.000 1.720 144 N CA 0.058 53.180 53.050 0.120 0.000 0.803 144 N CB 1.354 39.907 38.487 0.111 0.000 1.208 144 N HN 0.322 nan 8.380 nan 0.000 0.498 145 G N -0.344 108.497 108.800 0.068 0.000 2.549 145 G HA2 0.377 4.337 3.960 -0.000 0.000 0.404 145 G HA3 0.377 4.337 3.960 -0.000 0.000 0.404 145 G C -1.194 173.665 174.900 -0.068 0.000 1.292 145 G CA -0.540 44.531 45.100 -0.049 0.000 0.935 145 G HN 0.824 nan 8.290 nan 0.000 0.512 146 A N -0.342 122.347 122.820 -0.218 0.000 2.320 146 A HA 0.936 5.256 4.320 -0.000 0.000 0.334 146 A C -0.469 176.879 177.584 -0.394 0.000 1.147 146 A CA -0.112 51.851 52.037 -0.123 0.000 0.820 146 A CB 1.232 20.188 19.000 -0.073 0.000 1.218 146 A HN 1.491 nan 8.150 nan 0.000 0.482 147 H N -0.388 118.718 119.070 0.060 0.000 2.856 147 H HA 0.586 5.142 4.556 -0.000 0.000 0.355 147 H C -1.289 174.045 175.328 0.010 0.000 1.079 147 H CA -0.449 55.616 56.048 0.030 0.000 1.240 147 H CB 1.578 31.458 29.762 0.197 0.000 1.701 147 H HN 0.572 nan 8.280 nan 0.000 0.527 148 L N 3.141 124.325 121.223 -0.065 0.000 2.346 148 L HA 0.579 4.919 4.340 -0.000 0.000 0.276 148 L C -1.726 174.965 176.870 -0.297 0.000 1.006 148 L CA -0.471 54.321 54.840 -0.079 0.000 0.817 148 L CB 0.693 42.709 42.059 -0.072 0.000 1.272 148 L HN 0.631 nan 8.230 nan 0.000 0.421 149 Y N 4.246 124.391 120.300 -0.258 0.000 2.553 149 Y HA 0.700 5.250 4.550 -0.000 0.000 0.347 149 Y C -0.454 175.141 175.900 -0.507 0.000 1.019 149 Y CA -0.669 57.193 58.100 -0.396 0.000 1.032 149 Y CB 2.328 40.211 38.460 -0.961 0.000 1.284 149 Y HN 0.583 nan 8.280 nan 0.000 0.466 150 M N 3.558 123.154 119.600 -0.008 0.000 2.267 150 M HA 0.585 5.065 4.480 -0.000 0.000 0.289 150 M C -2.409 174.045 176.300 0.258 0.000 1.043 150 M CA -0.920 54.370 55.300 -0.015 0.000 0.928 150 M CB 1.614 34.006 32.600 -0.346 0.000 1.613 150 M HN 0.647 nan 8.290 nan 0.000 0.450 151 L N 4.773 126.176 121.223 0.299 0.000 2.325 151 L HA 0.603 4.943 4.340 -0.000 0.000 0.281 151 L C -0.792 176.187 176.870 0.181 0.000 1.004 151 L CA -0.029 54.989 54.840 0.297 0.000 0.823 151 L CB 1.436 43.681 42.059 0.310 0.000 1.236 151 L HN 0.626 nan 8.230 nan 0.000 0.415 152 E N 5.012 125.302 120.200 0.151 0.000 2.314 152 E HA 0.330 4.680 4.350 -0.000 0.000 0.262 152 E C -2.048 174.607 176.600 0.092 0.000 1.093 152 E CA -2.200 54.269 56.400 0.115 0.000 0.908 152 E CB 0.471 30.237 29.700 0.111 0.000 1.091 152 E HN 0.424 nan 8.360 nan 0.000 0.425 153 P HA -0.133 nan 4.420 nan 0.000 0.223 153 P C 1.196 178.548 177.300 0.086 0.000 1.144 153 P CA 1.392 64.557 63.100 0.109 0.000 0.783 153 P CB 0.198 31.962 31.700 0.107 0.000 0.771 154 S N -1.931 113.804 115.700 0.058 0.000 2.481 154 S HA 0.114 4.584 4.470 -0.000 0.000 0.231 154 S C 1.780 176.394 174.600 0.023 0.000 0.996 154 S CA 0.921 59.139 58.200 0.029 0.000 0.942 154 S CB -1.163 62.047 63.200 0.017 0.000 0.768 154 S HN 0.270 nan 8.310 nan 0.000 0.520 155 G N 0.441 109.263 108.800 0.038 0.000 2.176 155 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.232 155 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.232 155 G C 0.153 175.059 174.900 0.010 0.000 0.986 155 G CA 0.214 45.336 45.100 0.035 0.000 0.643 155 G HN 0.906 nan 8.290 nan 0.000 0.522 156 S N 0.345 116.020 115.700 -0.042 0.000 2.576 156 S HA 0.688 5.158 4.470 -0.000 0.000 0.276 156 S C -0.169 174.362 174.600 -0.117 0.000 1.339 156 S CA 0.573 58.651 58.200 -0.203 0.000 1.039 156 S CB 0.446 63.569 63.200 -0.128 0.000 0.902 156 S HN 1.701 nan 8.310 nan 0.000 0.516 157 Y N 0.744 120.800 120.300 -0.406 0.000 2.641 157 Y HA 0.752 5.302 4.550 -0.000 0.000 0.333 157 Y C -1.834 173.815 175.900 -0.418 0.000 1.174 157 Y CA -1.856 56.141 58.100 -0.172 0.000 1.057 157 Y CB 0.162 38.656 38.460 0.057 0.000 1.322 157 Y HN 0.696 nan 8.280 nan 0.000 0.457 158 W N 0.389 122.075 121.300 0.643 0.000 3.042 158 W HA 0.698 5.358 4.660 -0.000 0.000 0.342 158 W C -0.161 176.569 176.519 0.353 0.000 1.240 158 W CA -1.392 56.176 57.345 0.372 0.000 1.166 158 W CB 2.034 31.468 29.460 -0.043 0.000 1.469 158 W HN 0.949 nan 8.180 nan 0.000 0.579 159 G N 0.653 109.619 108.800 0.277 0.000 2.390 159 G HA2 0.526 4.486 3.960 -0.000 0.000 0.270 159 G HA3 0.526 4.486 3.960 -0.000 0.000 0.270 159 G C -1.922 172.892 174.900 -0.143 0.000 1.211 159 G CA 0.016 44.995 45.100 -0.202 0.000 0.842 159 G HN 0.324 nan 8.290 nan 0.000 0.519 160 Y N 0.129 120.318 120.300 -0.186 0.000 2.536 160 Y HA 0.381 4.931 4.550 -0.000 0.000 0.347 160 Y C 1.298 177.132 175.900 -0.110 0.000 1.000 160 Y CA -0.994 57.050 58.100 -0.093 0.000 1.051 160 Y CB 2.751 41.184 38.460 -0.045 0.000 1.259 160 Y HN 0.517 nan 8.280 nan 0.000 0.468 161 K N 1.054 121.506 120.400 0.087 0.000 2.098 161 K HA 0.284 4.604 4.320 -0.000 0.000 0.203 161 K C 0.462 177.080 176.600 0.030 0.000 1.051 161 K CA 0.823 57.121 56.287 0.017 0.000 0.957 161 K CB 0.323 32.822 32.500 -0.001 0.000 0.738 161 K HN 0.787 nan 8.250 nan 0.000 0.447 162 G N -0.300 108.555 108.800 0.091 0.000 2.718 162 G HA2 0.671 4.631 3.960 -0.000 0.000 0.295 162 G HA3 0.671 4.631 3.960 -0.000 0.000 0.295 162 G C -1.912 173.026 174.900 0.063 0.000 1.421 162 G CA -0.467 44.658 45.100 0.041 0.000 0.902 162 G HN 0.158 nan 8.290 nan 0.000 0.501 163 A N -0.518 122.271 122.820 -0.051 0.000 2.574 163 A HA 1.056 5.376 4.320 -0.000 0.000 0.297 163 A C -0.533 176.990 177.584 -0.101 0.000 1.062 163 A CA 0.017 51.949 52.037 -0.175 0.000 0.686 163 A CB 1.642 20.338 19.000 -0.508 0.000 1.285 163 A HN 2.464 nan 8.150 nan 0.000 0.403 164 A N 0.220 122.990 122.820 -0.083 0.000 2.572 164 A HA 0.973 5.293 4.320 -0.000 0.000 0.295 164 A C -0.492 177.086 177.584 -0.010 0.000 1.072 164 A CA 0.064 52.085 52.037 -0.026 0.000 0.691 164 A CB 1.628 20.628 19.000 -0.001 0.000 1.291 164 A HN 2.082 nan 8.150 nan 0.000 0.404 165 T N -0.685 113.879 114.554 0.016 0.000 2.821 165 T HA 0.787 5.137 4.350 -0.000 0.000 0.306 165 T C 0.005 174.730 174.700 0.041 0.000 1.313 165 T CA 1.121 63.242 62.100 0.036 0.000 1.012 165 T CB 1.201 70.101 68.868 0.053 0.000 1.298 165 T HN 2.889 nan 8.240 nan 0.000 0.502 166 G N 2.358 111.186 108.800 0.047 0.000 2.549 166 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.404 166 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.404 166 G C 0.308 175.224 174.900 0.027 0.000 1.292 166 G CA 0.500 45.626 45.100 0.042 0.000 0.935 166 G HN 0.993 nan 8.290 nan 0.000 0.512 167 K N -0.272 120.138 120.400 0.018 0.000 2.032 167 K HA -0.078 4.242 4.320 -0.000 0.000 0.218 167 K C 2.315 178.912 176.600 -0.006 0.000 1.054 167 K CA 3.019 59.308 56.287 0.003 0.000 0.941 167 K CB -0.851 31.643 32.500 -0.010 0.000 0.720 167 K HN 1.311 nan 8.250 nan 0.000 0.449 168 G N -0.008 108.784 108.800 -0.013 0.000 3.591 168 G HA2 0.001 3.961 3.960 -0.000 0.000 0.282 168 G HA3 0.001 3.961 3.960 -0.000 0.000 0.282 168 G C 0.783 175.683 174.900 -0.001 0.000 1.238 168 G CA -0.091 44.999 45.100 -0.015 0.000 0.993 168 G HN 0.375 nan 8.290 nan 0.000 0.542 169 R N -0.276 120.230 120.500 0.010 0.000 2.159 169 R HA -0.157 4.183 4.340 -0.000 0.000 0.237 169 R C 1.637 177.949 176.300 0.020 0.000 1.131 169 R CA 1.530 57.641 56.100 0.018 0.000 0.982 169 R CB -0.191 30.125 30.300 0.027 0.000 0.868 169 R HN 0.356 nan 8.270 nan 0.000 0.453 170 Q N 1.219 121.030 119.800 0.017 0.000 2.049 170 Q HA -0.001 4.339 4.340 -0.000 0.000 0.198 170 Q C 2.346 178.356 176.000 0.016 0.000 0.971 170 Q CA 2.148 57.963 55.803 0.019 0.000 0.833 170 Q CB -0.037 28.711 28.738 0.015 0.000 0.896 170 Q HN 0.351 nan 8.270 nan 0.000 0.434 171 S N 1.338 117.044 115.700 0.011 0.000 2.353 171 S HA -0.234 4.236 4.470 -0.000 0.000 0.222 171 S C 2.131 176.743 174.600 0.019 0.000 1.035 171 S CA 1.118 59.326 58.200 0.012 0.000 1.025 171 S CB -0.800 62.404 63.200 0.007 0.000 0.902 171 S HN 0.506 nan 8.310 nan 0.000 0.440 172 A N 2.267 125.098 122.820 0.018 0.000 1.859 172 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 172 A C 2.108 179.707 177.584 0.024 0.000 1.198 172 A CA 1.935 53.985 52.037 0.022 0.000 0.629 172 A CB -0.707 18.303 19.000 0.016 0.000 0.830 172 A HN 0.485 nan 8.150 nan 0.000 0.446 173 K N -0.454 119.962 120.400 0.026 0.000 2.103 173 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 173 K C 2.288 178.906 176.600 0.030 0.000 1.048 173 K CA 1.119 57.426 56.287 0.034 0.000 0.930 173 K CB -0.363 32.161 32.500 0.041 0.000 0.716 173 K HN 0.492 nan 8.250 nan 0.000 0.444 174 A N 1.802 124.638 122.820 0.025 0.000 1.858 174 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 174 A C 1.992 179.590 177.584 0.023 0.000 1.190 174 A CA 1.507 53.557 52.037 0.022 0.000 0.617 174 A CB -0.342 18.670 19.000 0.019 0.000 0.827 174 A HN 0.163 nan 8.150 nan 0.000 0.443 175 E N -0.047 120.169 120.200 0.026 0.000 2.058 175 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 175 E C 2.047 178.664 176.600 0.029 0.000 0.997 175 E CA 0.891 57.309 56.400 0.031 0.000 0.801 175 E CB -0.542 29.181 29.700 0.039 0.000 0.746 175 E HN 0.417 nan 8.360 nan 0.000 0.450 176 L N 1.494 122.733 121.223 0.027 0.000 2.042 176 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 176 L C 2.202 179.086 176.870 0.022 0.000 1.076 176 L CA 1.610 56.465 54.840 0.024 0.000 0.749 176 L CB -1.257 40.818 42.059 0.027 0.000 0.893 176 L HN 0.221 nan 8.230 nan 0.000 0.432 177 E N -0.391 119.823 120.200 0.023 0.000 2.110 177 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 177 E C 2.134 178.741 176.600 0.012 0.000 0.988 177 E CA 0.995 57.406 56.400 0.017 0.000 0.804 177 E CB -0.007 29.703 29.700 0.016 0.000 0.745 177 E HN 0.506 nan 8.360 nan 0.000 0.458 178 K N 0.766 121.175 120.400 0.015 0.000 2.009 178 K HA -0.146 4.174 4.320 -0.000 0.000 0.210 178 K C 2.298 178.906 176.600 0.013 0.000 1.049 178 K CA 1.106 57.402 56.287 0.014 0.000 0.929 178 K CB -0.273 32.238 32.500 0.019 0.000 0.714 178 K HN 0.077 nan 8.250 nan 0.000 0.440 179 L N 1.237 122.469 121.223 0.016 0.000 2.013 179 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 179 L C 1.417 178.290 176.870 0.004 0.000 1.073 179 L CA 0.795 55.642 54.840 0.013 0.000 0.753 179 L CB -0.644 41.422 42.059 0.013 0.000 0.890 179 L HN -0.013 nan 8.230 nan 0.000 0.432 185 S N 0.240 115.930 115.700 -0.017 0.000 2.664 185 S HA 0.819 5.289 4.470 -0.000 0.000 0.304 185 S C 0.934 175.550 174.600 0.027 0.000 1.099 185 S CA -0.047 58.152 58.200 -0.000 0.000 1.003 185 S CB 1.625 64.825 63.200 0.001 0.000 1.092 185 S HN 1.244 nan 8.310 nan 0.000 0.525 186 A N 1.827 124.692 122.820 0.074 0.000 1.892 186 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 186 A C 2.277 180.005 177.584 0.239 0.000 1.188 186 A CA 1.851 54.011 52.037 0.205 0.000 0.631 186 A CB -0.979 18.160 19.000 0.231 0.000 0.822 186 A HN 0.810 nan 8.150 nan 0.000 0.447 187 R N -0.402 120.209 120.500 0.185 0.000 2.083 187 R HA -0.083 4.257 4.340 -0.000 0.000 0.237 187 R C 2.225 178.468 176.300 -0.094 0.000 1.137 187 R CA 1.594 57.723 56.100 0.048 0.000 0.951 187 R CB -0.390 29.932 30.300 0.036 0.000 0.851 187 R HN 0.563 nan 8.270 nan 0.000 0.434 188 E N -0.158 119.993 120.200 -0.081 0.000 2.051 188 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 188 E C 1.918 178.421 176.600 -0.162 0.000 0.991 188 E CA 1.500 57.810 56.400 -0.150 0.000 0.799 188 E CB -0.379 29.265 29.700 -0.094 0.000 0.748 188 E HN 0.341 nan 8.360 nan 0.000 0.449 189 A N 0.914 123.681 122.820 -0.088 0.000 1.908 189 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 189 A C 2.622 180.137 177.584 -0.115 0.000 1.181 189 A CA 1.712 53.701 52.037 -0.079 0.000 0.627 189 A CB -0.773 18.202 19.000 -0.041 0.000 0.818 189 A HN 0.151 nan 8.150 nan 0.000 0.445 190 V N 0.175 119.996 119.914 -0.156 0.000 2.287 190 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 190 V C 2.474 178.444 176.094 -0.206 0.000 1.053 190 V CA 2.548 64.707 62.300 -0.236 0.000 1.027 190 V CB -0.767 30.796 31.823 -0.434 0.000 0.646 190 V HN 0.598 nan 8.190 nan 0.000 0.447 191 K N -0.539 119.693 120.400 -0.281 0.000 1.984 191 K HA -0.225 4.095 4.320 -0.000 0.000 0.209 191 K C 2.327 178.828 176.600 -0.164 0.000 1.046 191 K CA 1.504 57.572 56.287 -0.365 0.000 0.934 191 K CB -0.358 31.571 32.500 -0.952 0.000 0.717 191 K HN 0.230 nan 8.250 nan 0.000 0.438 192 Q N 0.792 120.489 119.800 -0.172 0.000 2.133 192 Q HA -0.203 4.137 4.340 -0.000 0.000 0.208 192 Q C 1.968 178.000 176.000 0.053 0.000 0.991 192 Q CA 2.201 58.011 55.803 0.013 0.000 0.867 192 Q CB -0.518 28.208 28.738 -0.021 0.000 0.911 192 Q HN 0.401 nan 8.270 nan 0.000 0.417 193 A N -0.113 122.707 122.820 0.001 0.000 1.858 193 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 193 A C 2.264 179.903 177.584 0.092 0.000 1.190 193 A CA 2.135 54.186 52.037 0.023 0.000 0.617 193 A CB -1.220 17.766 19.000 -0.023 0.000 0.827 193 A HN 0.465 nan 8.150 nan 0.000 0.443 194 A N -0.230 122.653 122.820 0.106 0.000 1.908 194 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 194 A C 2.145 179.928 177.584 0.333 0.000 1.181 194 A CA 2.242 54.410 52.037 0.218 0.000 0.627 194 A CB -0.498 18.599 19.000 0.162 0.000 0.818 194 A HN 0.615 nan 8.150 nan 0.000 0.445 195 K N -0.128 120.426 120.400 0.256 0.000 1.985 195 K HA -0.099 4.221 4.320 -0.000 0.000 0.210 195 K C 1.843 178.580 176.600 0.228 0.000 1.047 195 K CA 1.663 58.094 56.287 0.240 0.000 0.932 195 K CB -0.371 32.268 32.500 0.233 0.000 0.716 195 K HN 0.447 nan 8.250 nan 0.000 0.439 196 I N 1.103 121.769 120.570 0.160 0.000 2.300 196 I HA -0.303 3.867 4.170 -0.000 0.000 0.252 196 I C 2.295 178.472 176.117 0.101 0.000 1.119 196 I CA 1.363 62.729 61.300 0.110 0.000 1.384 196 I CB -0.556 37.487 38.000 0.071 0.000 1.062 196 I HN 0.264 nan 8.210 nan 0.000 0.426 197 I N -0.507 120.141 120.570 0.130 0.000 2.406 197 I HA -0.262 3.908 4.170 -0.000 0.000 0.249 197 I C 2.467 178.575 176.117 -0.015 0.000 1.122 197 I CA 1.248 62.571 61.300 0.040 0.000 1.431 197 I CB -0.354 37.679 38.000 0.055 0.000 1.087 197 I HN 0.010 nan 8.210 nan 0.000 0.424 198 Y N 0.242 120.597 120.300 0.091 0.000 2.181 198 Y HA -0.144 4.406 4.550 -0.000 0.000 0.288 198 Y C 1.396 177.355 175.900 0.099 0.000 1.146 198 Y CA 0.704 58.904 58.100 0.166 0.000 1.164 198 Y CB -0.390 38.191 38.460 0.201 0.000 0.982 198 Y HN -0.002 nan 8.280 nan 0.000 0.515 202 H N 0.352 119.294 119.070 -0.213 0.000 2.551 202 H HA 0.257 4.813 4.556 -0.000 0.000 0.266 202 H C 1.481 176.705 175.328 -0.173 0.000 0.964 202 H CA 1.696 57.539 56.048 -0.342 0.000 1.180 202 H CB 0.276 29.616 29.762 -0.704 0.000 1.408 202 H HN 0.373 nan 8.280 nan 0.000 0.563 203 E N 0.561 120.641 120.200 -0.201 0.000 2.160 203 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 203 E C 0.738 177.216 176.600 -0.203 0.000 0.991 203 E CA 1.352 57.639 56.400 -0.187 0.000 0.810 203 E CB -0.186 29.475 29.700 -0.066 0.000 0.742 203 E HN 0.613 nan 8.360 nan 0.000 0.466 204 D N -0.911 119.388 120.400 -0.170 0.000 2.348 204 D HA 0.014 4.654 4.640 -0.000 0.000 0.248 204 D C 0.184 176.390 176.300 -0.155 0.000 1.142 204 D CA 0.411 54.337 54.000 -0.123 0.000 0.904 204 D CB -0.148 40.605 40.800 -0.077 0.000 0.901 204 D HN 0.162 nan 8.370 nan 0.000 0.523 205 N N -0.068 118.463 118.700 -0.283 0.000 2.194 205 N HA -0.057 4.683 4.740 -0.000 0.000 0.233 205 N C -0.828 174.409 175.510 -0.455 0.000 1.392 205 N CA -0.257 52.629 53.050 -0.273 0.000 0.790 205 N CB 0.328 38.703 38.487 -0.187 0.000 1.291 205 N HN -0.039 nan 8.380 nan 0.000 0.518 206 K N 1.004 121.129 120.400 -0.459 0.000 2.161 206 K HA -0.029 4.291 4.320 -0.000 0.000 0.260 206 K C -0.975 175.569 176.600 -0.093 0.000 1.158 206 K CA 0.401 56.483 56.287 -0.340 0.000 1.172 206 K CB -0.042 32.358 32.500 -0.167 0.000 0.917 206 K HN 0.047 nan 8.250 nan 0.000 0.410 207 D N 3.196 123.710 120.400 0.190 0.000 2.269 207 D HA 0.498 5.138 4.640 -0.000 0.000 0.244 207 D C -0.751 175.646 176.300 0.161 0.000 0.992 207 D CA -0.755 53.348 54.000 0.172 0.000 0.894 207 D CB 0.861 41.694 40.800 0.055 0.000 1.248 207 D HN 0.441 nan 8.370 nan 0.000 0.468 208 F N -0.398 119.434 119.950 -0.198 0.000 2.691 208 F HA 0.689 5.216 4.527 -0.000 0.000 0.334 208 F C -0.791 174.890 175.800 -0.199 0.000 1.107 208 F CA -1.009 56.846 58.000 -0.242 0.000 0.991 208 F CB 1.355 40.075 39.000 -0.467 0.000 1.400 208 F HN 0.184 nan 8.300 nan 0.000 0.503 209 E N 1.582 121.738 120.200 -0.075 0.000 2.234 209 E HA 0.448 4.798 4.350 -0.000 0.000 0.266 209 E C -2.008 174.606 176.600 0.024 0.000 0.877 209 E CA -1.065 55.242 56.400 -0.155 0.000 0.758 209 E CB 2.380 32.047 29.700 -0.055 0.000 1.170 209 E HN 0.764 nan 8.360 nan 0.000 0.415 210 L N 3.299 124.501 121.223 -0.036 0.000 2.375 210 L HA 0.432 4.772 4.340 -0.000 0.000 0.271 210 L C -0.760 176.163 176.870 0.089 0.000 1.107 210 L CA 0.269 55.174 54.840 0.108 0.000 0.806 210 L CB 1.228 43.376 42.059 0.147 0.000 1.146 210 L HN 0.657 nan 8.230 nan 0.000 0.447 211 E N 4.543 124.811 120.200 0.113 0.000 2.287 211 E HA 0.495 4.845 4.350 -0.000 0.000 0.274 211 E C -1.630 175.045 176.600 0.125 0.000 0.896 211 E CA -0.427 56.048 56.400 0.125 0.000 0.788 211 E CB 1.290 31.074 29.700 0.140 0.000 1.244 211 E HN 0.570 nan 8.360 nan 0.000 0.408 212 I N 1.905 122.539 120.570 0.107 0.000 2.785 212 I HA 0.551 4.721 4.170 -0.000 0.000 0.302 212 I C -0.258 175.878 176.117 0.030 0.000 1.069 212 I CA -0.919 60.409 61.300 0.046 0.000 1.045 212 I CB 2.067 40.031 38.000 -0.061 0.000 1.236 212 I HN 0.534 nan 8.210 nan 0.000 0.429 213 S N 2.956 118.658 115.700 0.002 0.000 2.570 213 S HA 0.811 5.281 4.470 -0.000 0.000 0.270 213 S C -1.910 172.785 174.600 0.160 0.000 1.149 213 S CA -0.687 57.462 58.200 -0.086 0.000 0.837 213 S CB 2.682 65.648 63.200 -0.390 0.000 1.124 213 S HN 0.814 nan 8.310 nan 0.000 0.465 214 W N -0.552 120.614 121.300 -0.223 0.000 3.005 214 W HA 0.785 5.445 4.660 -0.000 0.000 0.343 214 W C -1.908 174.557 176.519 -0.090 0.000 1.243 214 W CA -2.123 55.165 57.345 -0.094 0.000 1.186 214 W CB 0.631 30.029 29.460 -0.104 0.000 1.453 214 W HN 1.182 nan 8.180 nan 0.000 0.575 215 C N 2.905 122.221 119.300 0.027 0.000 2.679 215 C HA 0.709 5.169 4.460 -0.000 0.000 0.354 215 C C -0.965 173.927 174.990 -0.164 0.000 1.067 215 C CA 0.013 58.974 59.018 -0.095 0.000 1.317 215 C CB 0.067 27.882 27.740 0.124 0.000 1.843 215 C HN 0.717 nan 8.230 nan 0.000 0.459 216 S N 4.190 119.677 115.700 -0.354 0.000 2.532 216 S HA 0.472 4.942 4.470 -0.000 0.000 0.299 216 S C 0.567 175.032 174.600 -0.226 0.000 1.105 216 S CA -0.621 57.410 58.200 -0.282 0.000 1.018 216 S CB 1.323 64.284 63.200 -0.399 0.000 1.021 216 S HN 0.935 nan 8.310 nan 0.000 0.483 217 L N 5.216 126.362 121.223 -0.129 0.000 2.081 217 L HA 0.010 4.349 4.340 -0.000 0.000 0.212 217 L C 1.794 178.599 176.870 -0.108 0.000 1.080 217 L CA 2.587 57.371 54.840 -0.092 0.000 0.754 217 L CB -0.689 41.338 42.059 -0.054 0.000 0.893 217 L HN 0.804 nan 8.230 nan 0.000 0.433 218 S N -1.803 113.821 115.700 -0.127 0.000 2.582 218 S HA 0.470 4.940 4.470 -0.000 0.000 0.249 218 S C 0.995 175.498 174.600 -0.161 0.000 1.072 218 S CA -0.097 58.035 58.200 -0.112 0.000 1.115 218 S CB -0.189 62.965 63.200 -0.077 0.000 0.790 218 S HN 0.422 nan 8.310 nan 0.000 0.459 219 G N 0.685 109.430 108.800 -0.092 0.000 3.815 219 G HA2 0.377 4.337 3.960 -0.000 0.000 0.265 219 G HA3 0.377 4.337 3.960 -0.000 0.000 0.265 219 G C -0.115 174.791 174.900 0.009 0.000 1.026 219 G CA -0.346 44.734 45.100 -0.033 0.000 0.868 219 G HN 0.473 nan 8.290 nan 0.000 0.476 220 L N 1.145 122.352 121.223 -0.027 0.000 2.331 220 L HA 0.457 4.797 4.340 -0.000 0.000 0.275 220 L C -0.012 176.868 176.870 0.016 0.000 1.022 220 L CA -1.293 53.563 54.840 0.027 0.000 0.812 220 L CB 1.738 43.806 42.059 0.016 0.000 1.257 220 L HN 0.134 nan 8.230 nan 0.000 0.435 221 H N 4.089 123.152 119.070 -0.012 0.000 2.722 221 H HA 0.329 4.885 4.556 -0.000 0.000 0.328 221 H C -1.266 174.059 175.328 -0.005 0.000 1.067 221 H CA 0.168 56.200 56.048 -0.026 0.000 1.447 221 H CB 0.792 30.515 29.762 -0.064 0.000 1.469 221 H HN 0.574 nan 8.280 nan 0.000 0.544 222 K N 4.437 124.558 120.400 -0.464 0.000 2.508 222 K HA 0.244 4.564 4.320 -0.000 0.000 0.260 222 K C -1.168 175.317 176.600 -0.191 0.000 0.949 222 K CA -0.788 55.410 56.287 -0.149 0.000 0.834 222 K CB 1.868 34.401 32.500 0.055 0.000 1.365 222 K HN 0.228 nan 8.250 nan 0.000 0.437 223 F N 1.021 120.980 119.950 0.015 0.000 2.384 223 F HA 0.186 4.713 4.527 -0.000 0.000 0.338 223 F C 0.501 176.332 175.800 0.050 0.000 1.103 223 F CA -0.715 57.309 58.000 0.040 0.000 1.157 223 F CB 1.040 40.072 39.000 0.055 0.000 1.167 223 F HN 0.041 nan 8.300 nan 0.000 0.529 224 V N 4.325 124.297 119.914 0.096 0.000 2.470 224 V HA 0.223 4.343 4.120 -0.000 0.000 0.276 224 V C -0.067 176.043 176.094 0.026 0.000 1.040 224 V CA -0.342 61.913 62.300 -0.076 0.000 1.008 224 V CB 0.276 31.910 31.823 -0.315 0.000 0.990 224 V HN 0.703 nan 8.190 nan 0.000 0.477 225 K N 2.747 123.166 120.400 0.031 0.000 2.409 225 K HA 0.797 5.117 4.320 -0.000 0.000 0.252 225 K C 0.874 177.477 176.600 0.006 0.000 1.036 225 K CA -0.204 56.102 56.287 0.031 0.000 0.871 225 K CB 1.574 34.105 32.500 0.053 0.000 1.374 225 K HN 0.759 nan 8.250 nan 0.000 0.459 226 G N 1.309 110.112 108.800 0.005 0.000 2.661 226 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.327 226 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.327 226 G C 0.454 175.347 174.900 -0.011 0.000 1.320 226 G CA 1.004 46.103 45.100 -0.001 0.000 0.997 226 G HN 0.755 nan 8.290 nan 0.000 0.543 227 D N -0.296 120.099 120.400 -0.008 0.000 2.154 227 D HA -0.124 4.516 4.640 -0.000 0.000 0.190 227 D C 2.482 178.763 176.300 -0.032 0.000 1.003 227 D CA 1.714 55.706 54.000 -0.014 0.000 0.849 227 D CB -0.415 40.382 40.800 -0.005 0.000 0.942 227 D HN 0.343 nan 8.370 nan 0.000 0.446 228 L N 0.230 121.426 121.223 -0.045 0.000 2.127 228 L HA -0.098 4.242 4.340 -0.000 0.000 0.211 228 L C 2.021 178.817 176.870 -0.122 0.000 1.089 228 L CA 1.171 55.953 54.840 -0.096 0.000 0.757 228 L CB -0.509 41.472 42.059 -0.131 0.000 0.899 228 L HN 0.044 nan 8.230 nan 0.000 0.434 229 L N -0.940 120.231 121.223 -0.086 0.000 2.023 229 L HA -0.152 4.188 4.340 -0.000 0.000 0.205 229 L C 2.517 179.363 176.870 -0.040 0.000 1.073 229 L CA 1.799 56.598 54.840 -0.068 0.000 0.745 229 L CB -0.864 41.174 42.059 -0.035 0.000 0.900 229 L HN 0.348 nan 8.230 nan 0.000 0.435 230 Q N 0.200 119.983 119.800 -0.029 0.000 2.096 230 Q HA -0.288 4.052 4.340 -0.000 0.000 0.204 230 Q C 2.212 178.200 176.000 -0.020 0.000 0.982 230 Q CA 2.239 58.031 55.803 -0.019 0.000 0.850 230 Q CB -0.381 28.347 28.738 -0.017 0.000 0.901 230 Q HN 0.698 nan 8.270 nan 0.000 0.422 231 E N -1.222 118.962 120.200 -0.028 0.000 2.160 231 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 231 E C 1.504 178.099 176.600 -0.009 0.000 0.991 231 E CA 1.159 57.546 56.400 -0.021 0.000 0.810 231 E CB -0.180 29.497 29.700 -0.039 0.000 0.742 231 E HN 0.428 nan 8.360 nan 0.000 0.466 232 A N 0.921 123.719 122.820 -0.038 0.000 1.975 232 A HA 0.030 4.350 4.320 -0.000 0.000 0.215 232 A C 2.142 179.743 177.584 0.028 0.000 1.170 232 A CA 0.427 52.450 52.037 -0.023 0.000 0.656 232 A CB -0.257 18.691 19.000 -0.088 0.000 0.821 232 A HN 0.300 nan 8.150 nan 0.000 0.449 233 I N 0.397 120.969 120.570 0.004 0.000 2.226 233 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 233 I C 1.691 177.724 176.117 -0.141 0.000 1.100 233 I CA 1.657 62.943 61.300 -0.023 0.000 1.374 233 I CB -0.714 37.296 38.000 0.017 0.000 1.057 233 I HN 0.319 nan 8.210 nan 0.000 0.413 234 D N 0.740 121.103 120.400 -0.062 0.000 2.084 234 D HA -0.216 4.424 4.640 -0.000 0.000 0.196 234 D C 1.988 178.247 176.300 -0.068 0.000 0.985 234 D CA 1.109 55.066 54.000 -0.072 0.000 0.826 234 D CB -0.594 40.191 40.800 -0.024 0.000 0.978 234 D HN 0.246 nan 8.370 nan 0.000 0.456 235 F N 1.609 121.479 119.950 -0.134 0.000 2.225 235 F HA -0.263 4.264 4.527 -0.000 0.000 0.302 235 F C 1.997 177.705 175.800 -0.153 0.000 1.068 235 F CA 1.458 59.389 58.000 -0.116 0.000 1.327 235 F CB 0.120 39.067 39.000 -0.089 0.000 1.043 235 F HN -0.072 nan 8.300 nan 0.000 0.506 236 A N -0.413 122.318 122.820 -0.149 0.000 1.862 236 A HA -0.082 4.238 4.320 -0.000 0.000 0.211 236 A C 2.084 179.385 177.584 -0.472 0.000 1.220 236 A CA 0.829 52.655 52.037 -0.351 0.000 0.616 236 A CB -0.848 17.796 19.000 -0.594 0.000 0.878 236 A HN 0.339 nan 8.150 nan 0.000 0.453 237 Q N -0.007 119.447 119.800 -0.577 0.000 2.268 237 Q HA -0.249 4.091 4.340 -0.000 0.000 0.210 237 Q C 1.952 177.832 176.000 -0.200 0.000 0.988 237 Q CA 2.084 57.682 55.803 -0.342 0.000 0.883 237 Q CB -0.281 28.318 28.738 -0.231 0.000 0.911 237 Q HN 0.784 nan 8.270 nan 0.000 0.430 238 K N 0.602 120.865 120.400 -0.228 0.000 2.044 238 K HA -0.077 4.243 4.320 -0.000 0.000 0.204 238 K C 1.201 177.673 176.600 -0.212 0.000 1.049 238 K CA 0.893 57.062 56.287 -0.198 0.000 0.945 238 K CB 0.158 32.527 32.500 -0.218 0.000 0.724 238 K HN 0.113 nan 8.250 nan 0.000 0.440 239 E N 0.437 120.457 120.200 -0.299 0.000 2.494 239 E HA -0.047 4.303 4.350 -0.000 0.000 0.193 239 E C 1.189 177.711 176.600 -0.130 0.000 1.074 239 E CA 0.011 56.263 56.400 -0.248 0.000 0.867 239 E CB 0.168 29.648 29.700 -0.366 0.000 0.924 239 E HN 0.332 nan 8.360 nan 0.000 0.502 240 I N 0.479 120.991 120.570 -0.096 0.000 3.793 240 I HA 0.011 4.181 4.170 -0.000 0.000 0.315 240 I C -0.112 176.002 176.117 -0.005 0.000 1.275 240 I CA 0.271 61.566 61.300 -0.009 0.000 1.214 240 I CB 0.269 38.303 38.000 0.057 0.000 1.018 240 I HN -0.071 nan 8.210 nan 0.000 0.439 241 N N 0.000 118.678 118.700 -0.037 0.000 1.763 241 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 241 N CA 0.000 53.034 53.050 -0.026 0.000 0.885 241 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667