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 3gpt_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 0.000 174.981 174.900 0.136 0.000 0.946 5 G CA 0.000 45.156 45.100 0.093 0.000 0.502 6 T N -4.254 110.289 114.554 -0.018 0.000 2.669 6 T HA 0.651 5.001 4.350 -0.000 0.000 0.283 6 T C 1.084 175.643 174.700 -0.235 0.000 1.019 6 T CA 0.541 62.623 62.100 -0.029 0.000 1.039 6 T CB 1.376 70.231 68.868 -0.021 0.000 1.374 6 T HN 2.598 nan 8.240 nan 0.000 0.523 7 G N -0.624 108.082 108.800 -0.156 0.000 2.176 7 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.253 7 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.253 7 G C 0.475 175.257 174.900 -0.196 0.000 0.979 7 G CA 0.465 45.456 45.100 -0.181 0.000 0.641 7 G HN 0.774 nan 8.290 nan 0.000 0.530 8 Y N 1.551 121.792 120.300 -0.097 0.000 2.497 8 Y HA 0.056 4.606 4.550 -0.000 0.000 0.292 8 Y C 2.306 178.158 175.900 -0.079 0.000 1.137 8 Y CA 1.441 59.499 58.100 -0.068 0.000 1.285 8 Y CB 0.171 38.601 38.460 -0.051 0.000 0.991 8 Y HN 0.501 nan 8.280 nan 0.000 0.556 9 D N -0.852 119.535 120.400 -0.022 0.000 2.342 9 D HA 0.010 4.650 4.640 -0.000 0.000 0.221 9 D C 1.083 177.400 176.300 0.029 0.000 1.101 9 D CA 0.304 54.282 54.000 -0.037 0.000 0.837 9 D CB -0.427 40.299 40.800 -0.123 0.000 0.938 9 D HN 0.364 nan 8.370 nan 0.000 0.508 10 L N -0.750 120.482 121.223 0.015 0.000 2.463 10 L HA 0.168 4.508 4.340 -0.000 0.000 0.219 10 L C 1.043 177.920 176.870 0.012 0.000 1.088 10 L CA 0.089 54.942 54.840 0.023 0.000 0.849 10 L CB 0.246 42.302 42.059 -0.006 0.000 1.012 10 L HN -0.092 nan 8.230 nan 0.000 0.468 11 S N -0.493 115.208 115.700 0.002 0.000 2.503 11 S HA 0.222 4.692 4.470 -0.000 0.000 0.301 11 S C 0.652 175.242 174.600 -0.016 0.000 1.087 11 S CA -0.664 57.533 58.200 -0.006 0.000 1.042 11 S CB 1.526 64.720 63.200 -0.010 0.000 1.043 11 S HN 0.118 nan 8.310 nan 0.000 0.489 12 N N 2.533 121.217 118.700 -0.026 0.000 2.084 12 N HA -0.120 4.620 4.740 -0.000 0.000 0.190 12 N C 1.371 176.824 175.510 -0.095 0.000 1.030 12 N CA 2.192 55.212 53.050 -0.050 0.000 0.849 12 N CB -0.211 38.253 38.487 -0.039 0.000 1.012 12 N HN 0.567 nan 8.380 nan 0.000 0.423 13 S N -0.711 114.926 115.700 -0.106 0.000 2.660 13 S HA 0.247 4.717 4.470 -0.000 0.000 0.227 13 S C 0.187 174.641 174.600 -0.244 0.000 0.948 13 S CA -0.694 57.386 58.200 -0.199 0.000 0.948 13 S CB -0.324 62.756 63.200 -0.200 0.000 0.779 13 S HN -0.005 nan 8.310 nan 0.000 0.487 14 V N 2.677 122.511 119.914 -0.134 0.000 2.498 14 V HA 0.359 4.479 4.120 -0.000 0.000 0.279 14 V C -0.183 175.888 176.094 -0.039 0.000 1.048 14 V CA -0.614 61.659 62.300 -0.044 0.000 0.967 14 V CB -0.196 31.680 31.823 0.088 0.000 0.988 14 V HN 0.393 nan 8.190 nan 0.000 0.473 15 F N 3.505 123.502 119.950 0.078 0.000 2.438 15 F HA 0.347 4.874 4.527 -0.000 0.000 0.356 15 F C 1.134 176.944 175.800 0.017 0.000 1.099 15 F CA -0.010 58.012 58.000 0.036 0.000 1.185 15 F CB 1.180 40.181 39.000 0.003 0.000 1.115 15 F HN 0.631 nan 8.300 nan 0.000 0.526 16 S N 3.440 119.250 115.700 0.183 0.000 2.645 16 S HA 0.349 4.819 4.470 -0.000 0.000 0.266 16 S C -2.072 172.374 174.600 -0.256 0.000 1.258 16 S CA -1.307 56.796 58.200 -0.162 0.000 0.990 16 S CB 1.073 64.414 63.200 0.235 0.000 0.967 16 S HN 0.382 nan 8.310 nan 0.000 0.556 17 P HA 0.115 nan 4.420 nan 0.000 0.247 17 P C 0.143 177.376 177.300 -0.113 0.000 1.215 17 P CA 0.954 63.894 63.100 -0.266 0.000 0.752 17 P CB -0.648 30.897 31.700 -0.258 0.000 0.927 18 G N -1.540 107.247 108.800 -0.021 0.000 2.683 18 G HA2 0.444 4.404 3.960 -0.000 0.000 0.299 18 G HA3 0.444 4.404 3.960 -0.000 0.000 0.299 18 G C 0.924 175.811 174.900 -0.023 0.000 1.432 18 G CA -0.093 44.991 45.100 -0.025 0.000 0.978 18 G HN 0.118 nan 8.290 nan 0.000 0.513 19 G N 1.740 110.537 108.800 -0.006 0.000 2.418 19 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.259 19 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.259 19 G C 1.135 176.141 174.900 0.177 0.000 0.989 19 G CA 1.917 47.037 45.100 0.034 0.000 0.646 19 G HN 1.463 nan 8.290 nan 0.000 0.570 20 K N -3.329 117.125 120.400 0.090 0.000 8.086 20 K HA -0.241 4.079 4.320 -0.000 0.000 0.197 20 K C 0.955 177.722 176.600 0.277 0.000 1.584 20 K CA 0.712 57.088 56.287 0.148 0.000 0.945 20 K CB -1.552 31.027 32.500 0.131 0.000 0.376 20 K HN 0.517 nan 8.250 nan 0.000 0.445 21 N N 0.260 118.868 118.700 -0.154 0.000 2.456 21 N HA -0.266 4.474 4.740 -0.000 0.000 0.236 21 N C 0.875 176.349 175.510 -0.060 0.000 1.299 21 N CA 1.736 54.734 53.050 -0.085 0.000 0.822 21 N CB -0.649 37.804 38.487 -0.057 0.000 1.240 21 N HN 0.340 nan 8.380 nan 0.000 0.595 22 F N 0.174 119.996 119.950 -0.214 0.000 2.147 22 F HA -0.273 4.254 4.527 -0.000 0.000 0.301 22 F C 2.498 177.883 175.800 -0.692 0.000 1.084 22 F CA 1.441 59.177 58.000 -0.439 0.000 1.268 22 F CB -0.160 38.561 39.000 -0.465 0.000 1.009 22 F HN 0.219 nan 8.300 nan 0.000 0.486 23 Q N -0.092 119.534 119.800 -0.289 0.000 2.170 23 Q HA -0.140 4.200 4.340 -0.000 0.000 0.203 23 Q C 2.585 178.521 176.000 -0.107 0.000 0.976 23 Q CA 1.255 56.929 55.803 -0.214 0.000 0.858 23 Q CB -0.706 27.982 28.738 -0.084 0.000 0.907 23 Q HN 0.333 nan 8.270 nan 0.000 0.433 24 V N 1.037 120.884 119.914 -0.111 0.000 2.427 24 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 24 V C 2.047 178.127 176.094 -0.023 0.000 1.051 24 V CA 1.585 63.855 62.300 -0.051 0.000 1.048 24 V CB -0.381 31.404 31.823 -0.065 0.000 0.666 24 V HN 0.368 nan 8.190 nan 0.000 0.456 25 E N -0.721 119.427 120.200 -0.087 0.000 2.110 25 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 25 E C 2.183 178.902 176.600 0.198 0.000 0.988 25 E CA 1.326 57.722 56.400 -0.006 0.000 0.804 25 E CB -0.144 29.482 29.700 -0.124 0.000 0.745 25 E HN 0.623 nan 8.360 nan 0.000 0.458 26 Y N 0.282 120.615 120.300 0.055 0.000 2.314 26 Y HA -0.020 4.530 4.550 -0.000 0.000 0.293 26 Y C 2.306 178.232 175.900 0.042 0.000 1.129 26 Y CA 0.433 58.570 58.100 0.062 0.000 1.201 26 Y CB -0.988 37.517 38.460 0.076 0.000 0.999 26 Y HN 0.025 nan 8.280 nan 0.000 0.541 27 A N -0.210 122.723 122.820 0.188 0.000 1.902 27 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 27 A C 2.526 180.173 177.584 0.105 0.000 1.181 27 A CA 1.712 53.818 52.037 0.116 0.000 0.623 27 A CB -1.128 17.919 19.000 0.079 0.000 0.818 27 A HN 0.202 nan 8.150 nan 0.000 0.443 28 V N 0.651 120.626 119.914 0.103 0.000 2.380 28 V HA -0.292 3.828 4.120 -0.000 0.000 0.251 28 V C 2.545 178.692 176.094 0.088 0.000 1.063 28 V CA 2.255 64.608 62.300 0.089 0.000 1.055 28 V CB -0.611 31.260 31.823 0.079 0.000 0.657 28 V HN 0.447 nan 8.190 nan 0.000 0.455 29 K N 0.312 120.773 120.400 0.102 0.000 2.063 29 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 29 K C 2.292 178.929 176.600 0.061 0.000 1.048 29 K CA 1.628 57.961 56.287 0.076 0.000 0.928 29 K CB -0.852 31.689 32.500 0.068 0.000 0.713 29 K HN 0.503 nan 8.250 nan 0.000 0.442 30 A N 1.032 123.893 122.820 0.068 0.000 1.972 30 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 30 A C 2.486 180.108 177.584 0.063 0.000 1.169 30 A CA 1.543 53.614 52.037 0.058 0.000 0.635 30 A CB -0.512 18.524 19.000 0.059 0.000 0.810 30 A HN 0.075 nan 8.150 nan 0.000 0.446 31 V N 0.074 120.031 119.914 0.072 0.000 2.323 31 V HA -0.220 3.900 4.120 -0.000 0.000 0.244 31 V C 2.236 178.370 176.094 0.066 0.000 1.041 31 V CA 2.050 64.396 62.300 0.078 0.000 1.025 31 V CB -0.866 31.007 31.823 0.085 0.000 0.656 31 V HN 0.650 nan 8.190 nan 0.000 0.451 32 E N 0.504 120.739 120.200 0.058 0.000 2.268 32 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 32 E C 1.854 178.476 176.600 0.038 0.000 0.995 32 E CA 0.849 57.278 56.400 0.047 0.000 0.836 32 E CB -0.235 29.492 29.700 0.045 0.000 0.763 32 E HN 0.555 nan 8.360 nan 0.000 0.491 33 N N 1.047 119.771 118.700 0.040 0.000 2.412 33 N HA -0.034 4.706 4.740 -0.000 0.000 0.184 33 N C 0.467 176.000 175.510 0.037 0.000 1.101 33 N CA 0.201 53.270 53.050 0.032 0.000 0.881 33 N CB 0.360 38.865 38.487 0.030 0.000 0.969 33 N HN 0.039 nan 8.380 nan 0.000 0.459 34 G N -0.452 108.377 108.800 0.048 0.000 2.547 34 G HA2 0.246 4.206 3.960 -0.000 0.000 0.291 34 G HA3 0.246 4.206 3.960 -0.000 0.000 0.291 34 G C -0.351 174.576 174.900 0.045 0.000 1.211 34 G CA -0.261 44.873 45.100 0.056 0.000 0.950 34 G HN 0.072 nan 8.290 nan 0.000 0.504 35 T N -0.332 114.251 114.554 0.048 0.000 2.855 35 T HA 0.281 4.631 4.350 -0.000 0.000 0.322 35 T C 0.842 175.556 174.700 0.023 0.000 1.088 35 T CA 0.537 62.655 62.100 0.030 0.000 1.104 35 T CB 0.692 69.581 68.868 0.034 0.000 0.996 35 T HN 0.580 nan 8.240 nan 0.000 0.549 36 T N 1.777 116.330 114.554 -0.003 0.000 2.889 36 T HA 0.540 4.890 4.350 -0.000 0.000 0.291 36 T C -0.406 174.291 174.700 -0.004 0.000 0.995 36 T CA -0.663 61.434 62.100 -0.004 0.000 1.092 36 T CB 0.129 68.983 68.868 -0.024 0.000 0.954 36 T HN 0.701 nan 8.240 nan 0.000 0.506 37 S N 4.549 120.257 115.700 0.014 0.000 2.564 37 S HA 0.815 5.285 4.470 -0.000 0.000 0.274 37 S C -0.676 173.944 174.600 0.034 0.000 1.124 37 S CA -0.945 57.269 58.200 0.023 0.000 0.869 37 S CB 1.233 64.448 63.200 0.024 0.000 1.105 37 S HN 1.015 nan 8.310 nan 0.000 0.472 38 I N -2.136 118.463 120.570 0.049 0.000 3.354 38 I HA 1.015 5.185 4.170 -0.000 0.000 0.316 38 I C -0.407 175.750 176.117 0.067 0.000 1.182 38 I CA -1.265 60.059 61.300 0.039 0.000 0.942 38 I CB 1.684 39.693 38.000 0.016 0.000 1.299 38 I HN 0.977 nan 8.210 nan 0.000 0.473 39 G N 1.648 110.448 108.800 0.001 0.000 2.746 39 G HA2 0.717 4.677 3.960 -0.000 0.000 0.297 39 G HA3 0.717 4.677 3.960 -0.000 0.000 0.297 39 G C -1.761 173.061 174.900 -0.131 0.000 1.426 39 G CA -0.584 44.459 45.100 -0.095 0.000 0.989 39 G HN 0.603 nan 8.290 nan 0.000 0.520 40 I N 1.194 121.641 120.570 -0.205 0.000 2.478 40 I HA 0.367 4.537 4.170 -0.000 0.000 0.287 40 I C 0.026 176.045 176.117 -0.164 0.000 1.042 40 I CA -0.735 60.485 61.300 -0.133 0.000 1.067 40 I CB 2.452 40.398 38.000 -0.091 0.000 1.233 40 I HN 0.353 nan 8.210 nan 0.000 0.431 41 K N 6.303 126.634 120.400 -0.115 0.000 2.297 41 K HA 0.497 4.817 4.320 -0.000 0.000 0.286 41 K C -0.262 176.289 176.600 -0.081 0.000 1.053 41 K CA -0.462 55.760 56.287 -0.109 0.000 0.940 41 K CB 0.833 33.280 32.500 -0.088 0.000 1.019 41 K HN 0.888 nan 8.250 nan 0.000 0.475 42 C N 1.651 120.906 119.300 -0.075 0.000 2.604 42 C HA 0.356 4.816 4.460 -0.000 0.000 0.416 42 C C 1.671 176.629 174.990 -0.053 0.000 1.566 42 C CA -0.520 58.467 59.018 -0.051 0.000 1.812 42 C CB 0.084 27.807 27.740 -0.029 0.000 2.028 42 C HN 1.043 nan 8.230 nan 0.000 0.489 43 N N 0.540 119.215 118.700 -0.042 0.000 2.443 43 N HA -0.143 4.597 4.740 -0.000 0.000 0.184 43 N C 0.295 175.776 175.510 -0.049 0.000 1.037 43 N CA 1.545 54.569 53.050 -0.043 0.000 0.896 43 N CB -0.308 38.159 38.487 -0.033 0.000 0.959 43 N HN 0.913 nan 8.380 nan 0.000 0.442 44 D N -1.676 118.693 120.400 -0.051 0.000 2.704 44 D HA 0.239 4.879 4.640 -0.000 0.000 0.291 44 D C 0.222 176.486 176.300 -0.060 0.000 1.610 44 D CA -0.316 53.651 54.000 -0.055 0.000 0.807 44 D CB 0.280 41.048 40.800 -0.054 0.000 1.233 44 D HN 0.287 nan 8.370 nan 0.000 0.445 45 G N -0.589 108.176 108.800 -0.058 0.000 2.428 45 G HA2 0.571 4.531 3.960 -0.000 0.000 0.305 45 G HA3 0.571 4.531 3.960 -0.000 0.000 0.305 45 G C -1.622 173.240 174.900 -0.064 0.000 1.260 45 G CA -0.055 45.014 45.100 -0.051 0.000 0.853 45 G HN 0.732 nan 8.290 nan 0.000 0.480 46 V N -2.964 116.902 119.914 -0.080 0.000 3.049 46 V HA 0.911 5.031 4.120 -0.000 0.000 0.309 46 V C -0.885 175.023 176.094 -0.310 0.000 1.148 46 V CA -1.020 61.140 62.300 -0.233 0.000 0.990 46 V CB 1.410 33.042 31.823 -0.319 0.000 1.039 46 V HN 1.003 nan 8.190 nan 0.000 0.430 47 V N 2.619 122.250 119.914 -0.471 0.000 2.735 47 V HA 0.707 4.827 4.120 -0.000 0.000 0.310 47 V C -0.992 174.721 176.094 -0.635 0.000 1.061 47 V CA -0.285 61.808 62.300 -0.346 0.000 0.913 47 V CB 1.815 33.561 31.823 -0.128 0.000 1.005 47 V HN 0.815 nan 8.190 nan 0.000 0.428 48 F N 2.164 122.127 119.950 0.022 0.000 2.551 48 F HA 0.903 5.430 4.527 -0.000 0.000 0.316 48 F C 0.292 176.075 175.800 -0.029 0.000 1.089 48 F CA -0.558 57.441 58.000 -0.001 0.000 0.915 48 F CB 2.263 41.268 39.000 0.009 0.000 1.186 48 F HN 0.633 nan 8.300 nan 0.000 0.456 49 A N 1.606 124.512 122.820 0.143 0.000 2.594 49 A HA 0.858 5.178 4.320 -0.000 0.000 0.295 49 A C -1.974 175.651 177.584 0.067 0.000 1.071 49 A CA -0.812 51.273 52.037 0.080 0.000 0.685 49 A CB 1.977 21.006 19.000 0.049 0.000 1.285 49 A HN 0.840 nan 8.150 nan 0.000 0.405 50 V N 0.423 120.369 119.914 0.052 0.000 3.178 50 V HA 0.614 4.734 4.120 -0.000 0.000 0.302 50 V C -0.931 175.177 176.094 0.022 0.000 1.262 50 V CA -0.483 61.833 62.300 0.026 0.000 1.030 50 V CB 1.971 33.800 31.823 0.009 0.000 1.074 50 V HN 1.120 nan 8.190 nan 0.000 0.438 51 E N 3.723 123.910 120.200 -0.022 0.000 2.200 51 E HA 0.412 4.762 4.350 -0.000 0.000 0.283 51 E C -0.950 175.666 176.600 0.026 0.000 1.015 51 E CA -0.547 55.816 56.400 -0.062 0.000 0.819 51 E CB 1.052 30.634 29.700 -0.198 0.000 1.081 51 E HN 0.586 nan 8.360 nan 0.000 0.397 52 K N 5.504 125.969 120.400 0.108 0.000 2.473 52 K HA 0.289 4.609 4.320 -0.000 0.000 0.246 52 K C -0.478 176.196 176.600 0.124 0.000 1.011 52 K CA -0.470 55.875 56.287 0.097 0.000 0.984 52 K CB 0.929 33.480 32.500 0.085 0.000 1.250 52 K HN 0.533 nan 8.250 nan 0.000 0.454 53 L N 4.158 125.444 121.223 0.106 0.000 2.559 53 L HA 0.057 4.397 4.340 -0.000 0.000 0.274 53 L C 0.497 177.423 176.870 0.093 0.000 1.205 53 L CA 0.168 55.083 54.840 0.124 0.000 0.907 53 L CB 0.165 42.286 42.059 0.104 0.000 1.153 53 L HN 0.470 nan 8.230 nan 0.000 0.490 54 I N 3.795 124.420 120.570 0.091 0.000 2.256 54 I HA 0.006 4.176 4.170 -0.000 0.000 0.294 54 I C 1.379 177.526 176.117 0.051 0.000 1.127 54 I CA -0.056 61.275 61.300 0.052 0.000 1.247 54 I CB 0.599 38.614 38.000 0.024 0.000 1.460 54 I HN 0.708 nan 8.210 nan 0.000 0.511 55 T N 3.007 117.589 114.554 0.046 0.000 2.778 55 T HA -0.121 4.229 4.350 -0.000 0.000 0.269 55 T C 0.926 175.645 174.700 0.032 0.000 1.050 55 T CA 1.620 63.744 62.100 0.040 0.000 1.137 55 T CB -0.035 68.854 68.868 0.035 0.000 0.860 55 T HN 0.766 nan 8.240 nan 0.000 0.468 56 S N -1.487 114.228 115.700 0.026 0.000 2.636 56 S HA 0.349 4.819 4.470 -0.000 0.000 0.266 56 S C -0.203 174.405 174.600 0.013 0.000 1.147 56 S CA -0.942 57.270 58.200 0.019 0.000 0.815 56 S CB 1.014 64.225 63.200 0.017 0.000 1.119 56 S HN -0.186 nan 8.310 nan 0.000 0.470 57 K N 0.720 121.126 120.400 0.009 0.000 2.442 57 K HA 0.182 4.502 4.320 -0.000 0.000 0.198 57 K C 1.640 178.242 176.600 0.004 0.000 1.042 57 K CA 0.684 56.974 56.287 0.004 0.000 0.958 57 K CB -0.776 31.726 32.500 0.003 0.000 0.766 57 K HN 0.611 nan 8.250 nan 0.000 0.474 58 L N 0.330 121.557 121.223 0.007 0.000 2.217 58 L HA -0.084 4.256 4.340 -0.000 0.000 0.211 58 L C 0.416 177.291 176.870 0.007 0.000 1.107 58 L CA 0.033 54.877 54.840 0.007 0.000 0.783 58 L CB -0.286 41.779 42.059 0.009 0.000 0.919 58 L HN -0.006 nan 8.230 nan 0.000 0.442 59 L N 0.755 121.984 121.223 0.009 0.000 2.500 59 L HA 0.012 4.352 4.340 -0.000 0.000 0.272 59 L C 0.138 177.011 176.870 0.004 0.000 1.149 59 L CA 0.506 55.351 54.840 0.010 0.000 0.897 59 L CB 0.366 42.433 42.059 0.014 0.000 1.178 59 L HN -0.212 nan 8.230 nan 0.000 0.473 60 V N 7.083 126.999 119.914 0.004 0.000 2.493 60 V HA 0.045 4.165 4.120 -0.000 0.000 0.292 60 V C -1.728 174.364 176.094 -0.003 0.000 1.016 60 V CA -1.099 61.201 62.300 -0.001 0.000 1.097 60 V CB 0.099 31.921 31.823 -0.001 0.000 0.947 60 V HN 0.673 nan 8.190 nan 0.000 0.479 61 P HA 0.130 nan 4.420 nan 0.000 0.268 61 P C 0.328 177.622 177.300 -0.010 0.000 1.205 61 P CA 0.085 63.178 63.100 -0.012 0.000 0.771 61 P CB 0.409 32.098 31.700 -0.018 0.000 0.858 62 Q N 0.013 119.809 119.800 -0.007 0.000 2.282 62 Q HA -0.245 4.095 4.340 -0.000 0.000 0.182 62 Q C 1.114 177.108 176.000 -0.011 0.000 0.609 62 Q CA 1.426 57.226 55.803 -0.005 0.000 1.397 62 Q CB -1.518 27.214 28.738 -0.010 0.000 1.458 62 Q HN 0.524 nan 8.270 nan 0.000 0.852 63 K N 0.847 121.242 120.400 -0.008 0.000 2.067 63 K HA 0.102 4.422 4.320 -0.000 0.000 0.203 63 K C 0.838 177.436 176.600 -0.004 0.000 1.048 63 K CA 0.470 56.750 56.287 -0.012 0.000 0.954 63 K CB -0.075 32.421 32.500 -0.007 0.000 0.737 63 K HN 0.304 nan 8.250 nan 0.000 0.444 64 N N 2.731 121.437 118.700 0.011 0.000 2.971 64 N HA 0.015 4.755 4.740 -0.000 0.000 0.294 64 N C -0.473 175.058 175.510 0.034 0.000 1.210 64 N CA 0.078 53.142 53.050 0.024 0.000 1.157 64 N CB 0.180 38.685 38.487 0.031 0.000 1.450 64 N HN -0.143 nan 8.380 nan 0.000 0.527 65 V N 1.618 121.547 119.914 0.025 0.000 2.694 65 V HA -0.076 4.044 4.120 -0.000 0.000 0.306 65 V C 1.469 177.611 176.094 0.079 0.000 1.054 65 V CA 0.550 62.882 62.300 0.054 0.000 1.161 65 V CB 0.947 32.768 31.823 -0.004 0.000 0.916 65 V HN 0.441 nan 8.190 nan 0.000 0.490 66 K N 3.092 123.549 120.400 0.096 0.000 2.344 66 K HA 0.361 4.681 4.320 -0.000 0.000 0.200 66 K C 0.446 177.026 176.600 -0.033 0.000 1.132 66 K CA 0.031 56.328 56.287 0.016 0.000 0.935 66 K CB 0.351 32.832 32.500 -0.032 0.000 1.089 66 K HN 0.501 nan 8.250 nan 0.000 0.496 67 I N 2.725 123.341 120.570 0.077 0.000 2.710 67 I HA -0.071 4.099 4.170 -0.000 0.000 0.286 67 I C 0.001 176.202 176.117 0.141 0.000 1.181 67 I CA 0.550 61.859 61.300 0.016 0.000 1.430 67 I CB 0.436 38.425 38.000 -0.019 0.000 1.367 67 I HN 0.162 nan 8.210 nan 0.000 0.577 68 Q N 4.220 124.000 119.800 -0.032 0.000 2.394 68 Q HA 0.562 4.902 4.340 -0.000 0.000 0.273 68 Q C -1.140 174.745 176.000 -0.192 0.000 1.089 68 Q CA -0.754 55.056 55.803 0.012 0.000 0.812 68 Q CB 3.394 32.159 28.738 0.045 0.000 1.353 68 Q HN 0.502 nan 8.270 nan 0.000 0.438 69 V N 2.185 122.015 119.914 -0.139 0.000 2.612 69 V HA 0.563 4.683 4.120 -0.000 0.000 0.301 69 V C -1.039 174.937 176.094 -0.198 0.000 1.046 69 V CA -0.419 61.694 62.300 -0.312 0.000 0.946 69 V CB 1.764 33.516 31.823 -0.119 0.000 1.003 69 V HN 0.556 nan 8.190 nan 0.000 0.459 70 V N 6.295 126.041 119.914 -0.279 0.000 2.531 70 V HA 0.471 4.591 4.120 -0.000 0.000 0.301 70 V C 0.143 176.114 176.094 -0.206 0.000 1.034 70 V CA 0.391 62.540 62.300 -0.252 0.000 0.865 70 V CB 0.952 32.520 31.823 -0.425 0.000 0.995 70 V HN 1.230 nan 8.190 nan 0.000 0.424 71 D N 3.543 123.894 120.400 -0.082 0.000 3.639 71 D HA -0.258 4.382 4.640 -0.000 0.000 0.162 71 D C 1.058 177.389 176.300 0.051 0.000 1.054 71 D CA 1.997 56.005 54.000 0.014 0.000 1.085 71 D CB -0.187 40.677 40.800 0.106 0.000 0.547 71 D HN 0.613 nan 8.370 nan 0.000 0.595 72 R N -1.570 119.016 120.500 0.144 0.000 2.521 72 R HA 0.212 4.552 4.340 -0.000 0.000 0.289 72 R C 0.519 176.941 176.300 0.203 0.000 0.936 72 R CA 0.601 56.778 56.100 0.129 0.000 1.089 72 R CB 0.461 30.805 30.300 0.073 0.000 1.348 72 R HN 0.517 nan 8.270 nan 0.000 0.536 73 H N -1.371 117.679 119.070 -0.033 0.000 3.058 73 H HA 0.296 4.852 4.556 -0.000 0.000 0.266 73 H C -0.047 175.269 175.328 -0.021 0.000 1.135 73 H CA -0.333 55.714 56.048 -0.001 0.000 1.174 73 H CB 0.618 30.374 29.762 -0.011 0.000 1.581 73 H HN -0.115 nan 8.280 nan 0.000 0.553 74 I N 1.743 122.078 120.570 -0.391 0.000 2.474 74 I HA 0.542 4.712 4.170 -0.000 0.000 0.294 74 I C 0.662 176.486 176.117 -0.487 0.000 1.005 74 I CA -0.638 60.371 61.300 -0.484 0.000 1.113 74 I CB 1.641 39.139 38.000 -0.838 0.000 1.289 74 I HN 0.251 nan 8.210 nan 0.000 0.436 75 G N 4.288 112.814 108.800 -0.457 0.000 2.416 75 G HA2 0.599 4.559 3.960 -0.000 0.000 0.329 75 G HA3 0.599 4.559 3.960 -0.000 0.000 0.329 75 G C -1.368 173.002 174.900 -0.883 0.000 1.173 75 G CA -0.236 44.327 45.100 -0.895 0.000 0.929 75 G HN 0.662 nan 8.290 nan 0.000 0.475 76 C N 0.897 119.804 119.300 -0.654 0.000 2.535 76 C HA 0.768 5.228 4.460 -0.000 0.000 0.319 76 C C -0.256 174.557 174.990 -0.296 0.000 1.171 76 C CA -0.680 58.146 59.018 -0.320 0.000 1.394 76 C CB 0.841 28.542 27.740 -0.065 0.000 1.990 76 C HN 0.661 nan 8.230 nan 0.000 0.466 77 V N 4.363 124.155 119.914 -0.203 0.000 2.971 77 V HA 0.899 5.019 4.120 -0.000 0.000 0.309 77 V C -1.784 174.227 176.094 -0.137 0.000 1.130 77 V CA -0.347 61.774 62.300 -0.299 0.000 0.964 77 V CB 2.271 34.012 31.823 -0.138 0.000 1.029 77 V HN 0.925 nan 8.190 nan 0.000 0.427 78 Y N 1.547 121.879 120.300 0.054 0.000 2.625 78 Y HA 0.869 5.419 4.550 -0.000 0.000 0.338 78 Y C -0.560 175.376 175.900 0.060 0.000 1.123 78 Y CA -1.314 56.823 58.100 0.062 0.000 1.046 78 Y CB 1.520 40.014 38.460 0.056 0.000 1.299 78 Y HN 0.400 nan 8.280 nan 0.000 0.464 79 S N 0.434 116.299 115.700 0.274 0.000 2.500 79 S HA 0.880 5.350 4.470 -0.000 0.000 0.301 79 S C 0.133 174.844 174.600 0.184 0.000 1.092 79 S CA -0.093 58.218 58.200 0.186 0.000 1.030 79 S CB 1.297 64.564 63.200 0.111 0.000 1.031 79 S HN 1.591 nan 8.310 nan 0.000 0.483 80 G N 1.614 110.509 108.800 0.158 0.000 2.217 80 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.173 80 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.173 80 G C -1.614 173.355 174.900 0.115 0.000 1.324 80 G CA -1.097 44.075 45.100 0.120 0.000 1.225 80 G HN 0.651 nan 8.290 nan 0.000 0.494 81 L N 2.616 123.890 121.223 0.085 0.000 2.342 81 L HA 0.241 4.581 4.340 -0.000 0.000 0.285 81 L C 1.984 178.897 176.870 0.072 0.000 1.095 81 L CA -0.944 53.935 54.840 0.064 0.000 0.843 81 L CB 0.534 42.610 42.059 0.028 0.000 1.201 81 L HN 0.422 nan 8.230 nan 0.000 0.445 82 I N 4.123 124.767 120.570 0.124 0.000 2.151 82 I HA -0.184 3.986 4.170 -0.000 0.000 0.243 82 I C -0.078 176.092 176.117 0.088 0.000 1.080 82 I CA 1.633 63.049 61.300 0.193 0.000 1.339 82 I CB -2.031 36.092 38.000 0.204 0.000 1.039 82 I HN 0.481 nan 8.210 nan 0.000 0.409 83 P HA -0.129 nan 4.420 nan 0.000 0.216 83 P C 1.132 178.448 177.300 0.026 0.000 1.150 83 P CA 1.442 64.569 63.100 0.046 0.000 0.837 83 P CB 0.001 31.721 31.700 0.032 0.000 0.786 84 D N -1.156 119.241 120.400 -0.005 0.000 2.178 84 D HA -0.083 4.557 4.640 -0.000 0.000 0.202 84 D C 2.214 178.515 176.300 0.002 0.000 0.974 84 D CA 1.482 55.510 54.000 0.047 0.000 0.841 84 D CB -1.048 39.783 40.800 0.052 0.000 0.953 84 D HN 0.120 nan 8.370 nan 0.000 0.478 85 G N 0.493 109.069 108.800 -0.375 0.000 2.421 85 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 85 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 85 G C 1.701 176.236 174.900 -0.608 0.000 1.171 85 G CA 0.363 44.729 45.100 -1.223 0.000 0.775 85 G HN 0.203 nan 8.290 nan 0.000 0.543 86 R N -0.672 119.725 120.500 -0.172 0.000 2.091 86 R HA -0.108 4.232 4.340 -0.000 0.000 0.238 86 R C 2.318 178.643 176.300 0.041 0.000 1.136 86 R CA 1.520 57.645 56.100 0.042 0.000 0.959 86 R CB -0.594 29.767 30.300 0.101 0.000 0.856 86 R HN 0.586 nan 8.270 nan 0.000 0.437 87 H N 0.739 119.818 119.070 0.014 0.000 2.289 87 H HA -0.171 4.385 4.556 -0.000 0.000 0.296 87 H C 1.904 177.286 175.328 0.091 0.000 1.091 87 H CA 1.941 58.047 56.048 0.096 0.000 1.274 87 H CB -0.185 29.686 29.762 0.181 0.000 1.364 87 H HN 0.078 nan 8.280 nan 0.000 0.490 88 L N -0.080 121.200 121.223 0.095 0.000 2.131 88 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 88 L C 2.197 178.941 176.870 -0.211 0.000 1.092 88 L CA 1.209 55.955 54.840 -0.156 0.000 0.759 88 L CB -0.487 41.335 42.059 -0.395 0.000 0.903 88 L HN 0.285 nan 8.230 nan 0.000 0.435 89 V N -0.398 119.443 119.914 -0.123 0.000 2.591 89 V HA -0.219 3.901 4.120 -0.000 0.000 0.249 89 V C 2.155 178.195 176.094 -0.090 0.000 1.053 89 V CA 1.822 64.082 62.300 -0.066 0.000 1.068 89 V CB -0.845 30.998 31.823 0.034 0.000 0.689 89 V HN 0.536 nan 8.190 nan 0.000 0.462 90 N N 0.260 118.891 118.700 -0.115 0.000 2.069 90 N HA -0.250 4.489 4.740 -0.000 0.000 0.191 90 N C 2.037 177.430 175.510 -0.194 0.000 1.031 90 N CA 1.388 54.360 53.050 -0.130 0.000 0.852 90 N CB -0.169 38.233 38.487 -0.141 0.000 1.018 90 N HN 0.264 nan 8.380 nan 0.000 0.423 91 R N 1.096 121.405 120.500 -0.319 0.000 2.073 91 R HA -0.048 4.292 4.340 -0.000 0.000 0.234 91 R C 2.169 178.279 176.300 -0.317 0.000 1.134 91 R CA 1.783 57.616 56.100 -0.445 0.000 0.952 91 R CB -1.071 28.719 30.300 -0.851 0.000 0.850 91 R HN 0.228 nan 8.270 nan 0.000 0.433 92 G N 0.167 108.818 108.800 -0.248 0.000 2.469 92 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.219 92 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.219 92 G C 1.458 176.413 174.900 0.091 0.000 1.150 92 G CA 1.006 46.076 45.100 -0.050 0.000 0.763 92 G HN 0.372 nan 8.290 nan 0.000 0.561 93 R N 0.312 120.807 120.500 -0.008 0.000 2.096 93 R HA -0.009 4.331 4.340 -0.000 0.000 0.235 93 R C 2.584 178.875 176.300 -0.015 0.000 1.127 93 R CA 1.431 57.522 56.100 -0.015 0.000 0.968 93 R CB -0.233 30.046 30.300 -0.036 0.000 0.861 93 R HN 0.489 nan 8.270 nan 0.000 0.440 94 E N 0.244 120.411 120.200 -0.055 0.000 2.072 94 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 94 E C 1.848 178.434 176.600 -0.024 0.000 0.985 94 E CA 0.880 57.249 56.400 -0.051 0.000 0.801 94 E CB 0.037 29.683 29.700 -0.091 0.000 0.750 94 E HN 0.184 nan 8.360 nan 0.000 0.452 95 E N 0.844 121.020 120.200 -0.040 0.000 2.110 95 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 95 E C 1.818 178.485 176.600 0.112 0.000 0.988 95 E CA 1.323 57.724 56.400 0.002 0.000 0.804 95 E CB -0.153 29.497 29.700 -0.084 0.000 0.745 95 E HN 0.271 nan 8.360 nan 0.000 0.458 96 A N 0.357 123.254 122.820 0.128 0.000 1.897 96 A HA 0.036 4.356 4.320 -0.000 0.000 0.215 96 A C 2.377 180.051 177.584 0.150 0.000 1.181 96 A CA 1.714 53.841 52.037 0.151 0.000 0.620 96 A CB -0.848 18.193 19.000 0.068 0.000 0.821 96 A HN 0.326 nan 8.150 nan 0.000 0.443 97 A N -0.333 122.535 122.820 0.080 0.000 1.902 97 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 97 A C 2.512 180.126 177.584 0.049 0.000 1.181 97 A CA 2.280 54.349 52.037 0.053 0.000 0.623 97 A CB -0.943 18.067 19.000 0.017 0.000 0.818 97 A HN 0.729 nan 8.150 nan 0.000 0.443 98 S N -1.511 114.218 115.700 0.049 0.000 2.368 98 S HA -0.172 4.298 4.470 -0.000 0.000 0.225 98 S C 1.821 176.421 174.600 0.000 0.000 1.030 98 S CA 1.574 59.778 58.200 0.008 0.000 0.999 98 S CB -0.555 62.651 63.200 0.010 0.000 0.844 98 S HN 0.545 nan 8.310 nan 0.000 0.459 99 F N 2.276 122.222 119.950 -0.007 0.000 2.102 99 F HA 0.053 4.580 4.527 0.000 0.000 0.298 99 F C 2.371 178.194 175.800 0.039 0.000 1.105 99 F CA 2.042 60.080 58.000 0.063 0.000 1.239 99 F CB -0.429 38.673 39.000 0.170 0.000 0.991 99 F HN 0.206 nan 8.300 nan 0.000 0.474 100 K N 0.659 121.211 120.400 0.252 0.000 2.057 100 K HA -0.243 4.077 4.320 -0.000 0.000 0.206 100 K C 2.352 178.937 176.600 -0.024 0.000 1.050 100 K CA 1.588 57.960 56.287 0.143 0.000 0.935 100 K CB -0.308 32.268 32.500 0.127 0.000 0.715 100 K HN 0.243 nan 8.250 nan 0.000 0.439 101 K N 0.487 120.850 120.400 -0.062 0.000 2.063 101 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 101 K C 2.142 178.625 176.600 -0.195 0.000 1.048 101 K CA 1.500 57.725 56.287 -0.104 0.000 0.928 101 K CB -0.104 32.340 32.500 -0.092 0.000 0.713 101 K HN 0.160 nan 8.250 nan 0.000 0.442 102 L N -0.129 120.869 121.223 -0.374 0.000 2.127 102 L HA -0.035 4.305 4.340 -0.000 0.000 0.203 102 L C 1.395 177.930 176.870 -0.559 0.000 1.080 102 L CA 1.466 55.964 54.840 -0.571 0.000 0.768 102 L CB -0.188 41.303 42.059 -0.946 0.000 0.924 102 L HN 0.173 nan 8.230 nan 0.000 0.444 103 Y N -0.960 119.163 120.300 -0.296 0.000 2.457 103 Y HA 0.195 4.745 4.550 -0.000 0.000 0.263 103 Y C 1.839 177.662 175.900 -0.128 0.000 1.164 103 Y CA 0.091 58.024 58.100 -0.278 0.000 1.274 103 Y CB -0.069 38.055 38.460 -0.559 0.000 1.097 103 Y HN 0.169 nan 8.280 nan 0.000 0.523 104 K N -0.364 120.045 120.400 0.014 0.000 4.998 104 K HA -0.256 4.064 4.320 -0.000 0.000 0.444 104 K C 0.499 177.145 176.600 0.076 0.000 0.393 104 K CA 1.952 58.259 56.287 0.034 0.000 1.908 104 K CB -1.770 30.746 32.500 0.028 0.000 0.757 104 K HN 0.285 nan 8.250 nan 0.000 0.588 105 T N 3.090 117.722 114.554 0.130 0.000 2.901 105 T HA 0.372 4.722 4.350 -0.000 0.000 0.301 105 T C -2.603 172.230 174.700 0.222 0.000 1.012 105 T CA -1.620 60.569 62.100 0.147 0.000 1.135 105 T CB 0.721 69.687 68.868 0.164 0.000 0.936 105 T HN 0.224 nan 8.240 nan 0.000 0.539 106 P HA 0.128 nan 4.420 nan 0.000 0.269 106 P C 0.188 177.524 177.300 0.059 0.000 1.209 106 P CA -0.328 62.763 63.100 -0.014 0.000 0.776 106 P CB 0.380 31.854 31.700 -0.378 0.000 0.876 107 I N 3.956 124.554 120.570 0.048 0.000 2.668 107 I HA 0.038 4.208 4.170 -0.000 0.000 0.285 107 I C -2.050 173.998 176.117 -0.114 0.000 1.168 107 I CA -1.952 59.133 61.300 -0.357 0.000 1.424 107 I CB 0.380 38.103 38.000 -0.462 0.000 1.377 107 I HN 0.209 nan 8.210 nan 0.000 0.560 108 P HA 0.033 nan 4.420 nan 0.000 0.269 108 P C 0.455 177.681 177.300 -0.124 0.000 1.209 108 P CA -0.089 62.947 63.100 -0.106 0.000 0.776 108 P CB 0.627 32.255 31.700 -0.119 0.000 0.876 109 I N 4.866 125.354 120.570 -0.137 0.000 2.226 109 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 109 I C -0.849 175.215 176.117 -0.089 0.000 1.100 109 I CA 1.965 63.229 61.300 -0.061 0.000 1.374 109 I CB -2.156 35.855 38.000 0.018 0.000 1.057 109 I HN 0.479 nan 8.210 nan 0.000 0.413 110 P HA -0.164 nan 4.420 nan 0.000 0.215 110 P C 1.677 178.874 177.300 -0.171 0.000 1.157 110 P CA 2.021 65.056 63.100 -0.107 0.000 0.868 110 P CB -0.074 31.640 31.700 0.022 0.000 0.788 111 A N -0.971 121.765 122.820 -0.140 0.000 1.908 111 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 111 A C 2.146 179.616 177.584 -0.191 0.000 1.181 111 A CA 1.621 53.564 52.037 -0.156 0.000 0.627 111 A CB -1.925 16.927 19.000 -0.247 0.000 0.818 111 A HN 0.167 nan 8.150 nan 0.000 0.445 112 F N 1.007 120.759 119.950 -0.331 0.000 2.171 112 F HA -0.049 4.478 4.527 -0.000 0.000 0.300 112 F C 2.457 178.010 175.800 -0.412 0.000 1.090 112 F CA 1.026 58.822 58.000 -0.339 0.000 1.293 112 F CB -0.469 38.348 39.000 -0.305 0.000 1.013 112 F HN 0.249 nan 8.300 nan 0.000 0.486 113 A N -0.234 122.284 122.820 -0.503 0.000 1.877 113 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 113 A C 1.943 178.991 177.584 -0.895 0.000 1.186 113 A CA 2.030 53.584 52.037 -0.806 0.000 0.620 113 A CB -1.254 17.002 19.000 -1.240 0.000 0.822 113 A HN 0.463 nan 8.150 nan 0.000 0.443 114 D N -1.060 119.013 120.400 -0.544 0.000 2.178 114 D HA -0.122 4.518 4.640 -0.000 0.000 0.201 114 D C 2.167 178.338 176.300 -0.216 0.000 0.980 114 D CA 0.818 54.696 54.000 -0.203 0.000 0.842 114 D CB 0.005 40.803 40.800 -0.004 0.000 0.948 114 D HN 0.170 nan 8.370 nan 0.000 0.472 115 R N -0.054 120.245 120.500 -0.336 0.000 2.073 115 R HA -0.048 4.292 4.340 -0.000 0.000 0.234 115 R C 2.436 178.511 176.300 -0.374 0.000 1.134 115 R CA 0.604 56.521 56.100 -0.305 0.000 0.952 115 R CB -0.935 29.152 30.300 -0.354 0.000 0.850 115 R HN 0.357 nan 8.270 nan 0.000 0.433 116 L N -0.512 120.320 121.223 -0.652 0.000 2.093 116 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 116 L C 2.473 179.160 176.870 -0.305 0.000 1.085 116 L CA 1.340 55.823 54.840 -0.595 0.000 0.755 116 L CB -0.905 40.583 42.059 -0.951 0.000 0.904 116 L HN 0.305 nan 8.230 nan 0.000 0.435 117 G N -0.714 107.934 108.800 -0.253 0.000 2.433 117 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 117 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 117 G C 1.483 176.411 174.900 0.047 0.000 1.186 117 G CA 0.227 45.345 45.100 0.029 0.000 0.779 117 G HN 0.273 nan 8.290 nan 0.000 0.543 118 Q N -0.539 119.283 119.800 0.038 0.000 2.084 118 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 118 Q C 2.239 178.314 176.000 0.126 0.000 0.978 118 Q CA 1.175 57.018 55.803 0.067 0.000 0.844 118 Q CB -0.534 28.239 28.738 0.059 0.000 0.898 118 Q HN 0.636 nan 8.270 nan 0.000 0.426 119 Y N 1.254 121.541 120.300 -0.022 0.000 2.181 119 Y HA -0.198 4.352 4.550 -0.000 0.000 0.288 119 Y C 2.244 178.255 175.900 0.185 0.000 1.146 119 Y CA 1.056 59.195 58.100 0.065 0.000 1.164 119 Y CB -0.184 38.250 38.460 -0.044 0.000 0.982 119 Y HN -0.158 nan 8.280 nan 0.000 0.515 120 V N 0.569 120.502 119.914 0.031 0.000 2.453 120 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 120 V C 2.437 178.595 176.094 0.107 0.000 1.048 120 V CA 2.050 64.342 62.300 -0.012 0.000 1.049 120 V CB -0.670 31.062 31.823 -0.151 0.000 0.672 120 V HN 0.406 nan 8.190 nan 0.000 0.457 121 Q N 0.510 120.347 119.800 0.061 0.000 2.124 121 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 121 Q C 2.249 178.260 176.000 0.017 0.000 0.977 121 Q CA 2.029 57.849 55.803 0.028 0.000 0.850 121 Q CB -0.272 28.470 28.738 0.007 0.000 0.901 121 Q HN 0.609 nan 8.270 nan 0.000 0.429 122 A N -0.079 122.775 122.820 0.057 0.000 2.019 122 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 122 A C 1.169 178.729 177.584 -0.039 0.000 1.164 122 A CA 1.479 53.523 52.037 0.012 0.000 0.644 122 A CB -0.732 18.304 19.000 0.061 0.000 0.805 122 A HN 0.471 nan 8.150 nan 0.000 0.449 123 H N -0.383 118.665 119.070 -0.037 0.000 2.566 123 H HA 0.145 4.701 4.556 -0.000 0.000 0.280 123 H C 1.335 176.625 175.328 -0.062 0.000 1.042 123 H CA 1.190 57.217 56.048 -0.035 0.000 1.168 123 H CB -0.026 29.707 29.762 -0.049 0.000 1.340 123 H HN 0.584 nan 8.280 nan 0.000 0.597 124 T N -3.322 111.210 114.554 -0.037 0.000 3.170 124 T HA 0.196 4.546 4.350 -0.000 0.000 0.288 124 T C 1.123 175.678 174.700 -0.241 0.000 0.992 124 T CA -0.170 61.864 62.100 -0.109 0.000 0.909 124 T CB -0.153 68.660 68.868 -0.091 0.000 1.133 124 T HN 0.229 nan 8.240 nan 0.000 0.530 125 L N -0.418 120.574 121.223 -0.385 0.000 2.556 125 L HA 0.466 4.806 4.340 -0.000 0.000 0.226 125 L C -0.370 175.998 176.870 -0.837 0.000 1.089 125 L CA -0.072 54.352 54.840 -0.693 0.000 0.864 125 L CB 0.206 41.658 42.059 -1.012 0.000 1.067 125 L HN 0.277 nan 8.230 nan 0.000 0.477 126 Y N -1.358 118.878 120.300 -0.107 0.000 2.576 126 Y HA 0.200 4.750 4.550 -0.000 0.000 0.346 126 Y C 0.738 176.584 175.900 -0.090 0.000 1.018 126 Y CA -1.439 56.604 58.100 -0.096 0.000 1.050 126 Y CB 0.725 39.121 38.460 -0.106 0.000 1.280 126 Y HN -0.053 nan 8.280 nan 0.000 0.474 127 N N -1.320 117.436 118.700 0.094 0.000 2.270 127 N HA -0.005 4.735 4.740 -0.000 0.000 0.198 127 N C 0.381 175.902 175.510 0.017 0.000 1.117 127 N CA 0.504 53.570 53.050 0.027 0.000 0.845 127 N CB 0.205 38.698 38.487 0.010 0.000 0.980 127 N HN 0.489 nan 8.380 nan 0.000 0.486 128 S N -0.267 115.450 115.700 0.029 0.000 2.548 128 S HA 0.103 4.573 4.470 -0.000 0.000 0.215 128 S C 0.745 175.319 174.600 -0.042 0.000 0.976 128 S CA -0.131 58.054 58.200 -0.025 0.000 0.908 128 S CB -0.300 62.859 63.200 -0.068 0.000 0.781 128 S HN 0.276 nan 8.310 nan 0.000 0.519 129 V N -1.150 118.750 119.914 -0.023 0.000 3.141 129 V HA 0.722 4.842 4.120 -0.000 0.000 0.312 129 V C -0.590 175.483 176.094 -0.035 0.000 1.157 129 V CA -1.571 60.701 62.300 -0.047 0.000 1.041 129 V CB 1.797 33.572 31.823 -0.079 0.000 1.071 129 V HN 0.340 nan 8.190 nan 0.000 0.441 130 R N 1.439 121.902 120.500 -0.062 0.000 2.664 130 R HA 0.704 5.044 4.340 -0.000 0.000 0.286 130 R C -2.821 173.416 176.300 -0.104 0.000 0.967 130 R CA -1.783 54.272 56.100 -0.075 0.000 0.933 130 R CB 2.100 32.340 30.300 -0.099 0.000 1.146 130 R HN 0.617 nan 8.270 nan 0.000 0.468 131 P HA 0.069 nan 4.420 nan 0.000 0.272 131 P C -0.970 176.252 177.300 -0.129 0.000 1.240 131 P CA -0.107 62.973 63.100 -0.034 0.000 0.791 131 P CB 0.329 32.037 31.700 0.014 0.000 0.978 132 F N 0.132 120.022 119.950 -0.101 0.000 2.495 132 F HA 0.264 4.791 4.527 -0.000 0.000 0.365 132 F C 1.790 177.554 175.800 -0.061 0.000 1.090 132 F CA 0.613 58.539 58.000 -0.122 0.000 1.235 132 F CB 0.081 38.990 39.000 -0.151 0.000 1.119 132 F HN 0.290 nan 8.300 nan 0.000 0.562 133 G N 3.295 112.145 108.800 0.083 0.000 3.530 133 G HA2 0.429 4.389 3.960 -0.000 0.000 0.269 133 G HA3 0.429 4.389 3.960 -0.000 0.000 0.269 133 G C -0.755 174.201 174.900 0.093 0.000 1.314 133 G CA 0.071 45.214 45.100 0.072 0.000 1.441 133 G HN 0.577 nan 8.290 nan 0.000 0.595 134 V N -4.289 115.695 119.914 0.117 0.000 3.178 134 V HA 0.812 4.932 4.120 -0.000 0.000 0.302 134 V C -0.625 175.532 176.094 0.106 0.000 1.262 134 V CA -1.077 61.286 62.300 0.105 0.000 1.030 134 V CB 1.726 33.577 31.823 0.047 0.000 1.074 134 V HN -0.032 nan 8.190 nan 0.000 0.438 135 S N 0.982 116.760 115.700 0.130 0.000 2.472 135 S HA 0.824 5.294 4.470 -0.000 0.000 0.303 135 S C -0.272 174.434 174.600 0.177 0.000 1.099 135 S CA -0.396 57.880 58.200 0.126 0.000 1.077 135 S CB 1.735 64.999 63.200 0.108 0.000 1.031 135 S HN 1.003 nan 8.310 nan 0.000 0.487 136 T N 3.233 117.903 114.554 0.194 0.000 2.824 136 T HA 0.551 4.901 4.350 -0.000 0.000 0.282 136 T C -0.482 174.410 174.700 0.320 0.000 0.993 136 T CA -0.339 61.932 62.100 0.286 0.000 0.967 136 T CB 0.682 69.710 68.868 0.267 0.000 0.960 136 T HN 0.403 nan 8.240 nan 0.000 0.441 137 I N 4.941 125.667 120.570 0.260 0.000 2.354 137 I HA 0.638 4.808 4.170 -0.000 0.000 0.292 137 I C -0.602 175.677 176.117 0.271 0.000 0.989 137 I CA -0.692 60.721 61.300 0.189 0.000 1.188 137 I CB 0.661 38.758 38.000 0.162 0.000 1.342 137 I HN 0.660 nan 8.210 nan 0.000 0.457 138 F N 3.727 123.808 119.950 0.218 0.000 2.711 138 F HA 0.990 5.517 4.527 -0.000 0.000 0.313 138 F C -0.208 175.820 175.800 0.380 0.000 1.141 138 F CA -0.744 57.303 58.000 0.079 0.000 0.941 138 F CB 1.400 40.427 39.000 0.045 0.000 1.349 138 F HN 0.622 nan 8.300 nan 0.000 0.464 139 G N -0.801 108.269 108.800 0.449 0.000 2.324 139 G HA2 0.645 4.605 3.960 -0.000 0.000 0.293 139 G HA3 0.645 4.605 3.960 -0.000 0.000 0.293 139 G C -1.053 174.077 174.900 0.384 0.000 1.297 139 G CA 0.085 45.457 45.100 0.454 0.000 0.853 139 G HN 2.088 nan 8.290 nan 0.000 0.535 140 G N -2.356 106.621 108.800 0.294 0.000 2.348 140 G HA2 0.624 4.584 3.960 -0.000 0.000 0.296 140 G HA3 0.624 4.584 3.960 -0.000 0.000 0.296 140 G C -1.892 173.140 174.900 0.220 0.000 1.258 140 G CA 0.399 45.618 45.100 0.199 0.000 0.868 140 G HN 1.539 nan 8.290 nan 0.000 0.488 141 V N 1.778 121.809 119.914 0.196 0.000 2.555 141 V HA 0.718 4.838 4.120 -0.000 0.000 0.302 141 V C -0.672 175.573 176.094 0.252 0.000 1.038 141 V CA -0.099 62.325 62.300 0.207 0.000 0.887 141 V CB 1.570 33.460 31.823 0.112 0.000 0.991 141 V HN 1.155 nan 8.190 nan 0.000 0.434 142 D N 2.043 122.594 120.400 0.251 0.000 2.798 142 D HA 0.260 4.900 4.640 -0.000 0.000 0.308 142 D C 0.896 177.287 176.300 0.151 0.000 1.187 142 D CA -0.806 53.312 54.000 0.198 0.000 1.033 142 D CB 0.829 41.734 40.800 0.176 0.000 1.445 142 D HN 0.210 nan 8.370 nan 0.000 0.550 143 K N -0.709 119.757 120.400 0.109 0.000 2.184 143 K HA -0.253 4.067 4.320 -0.000 0.000 0.210 143 K C -0.260 176.397 176.600 0.094 0.000 1.048 143 K CA 2.153 58.491 56.287 0.085 0.000 0.931 143 K CB -0.602 31.942 32.500 0.074 0.000 0.718 143 K HN 0.615 nan 8.250 nan 0.000 0.465 144 N N -0.901 117.885 118.700 0.143 0.000 2.679 144 N HA 0.323 5.063 4.740 -0.000 0.000 0.302 144 N C -0.211 175.363 175.510 0.108 0.000 1.941 144 N CA 0.103 53.225 53.050 0.119 0.000 0.875 144 N CB 1.259 39.812 38.487 0.110 0.000 1.278 144 N HN 0.338 nan 8.380 nan 0.000 0.490 145 G N -0.598 108.248 108.800 0.077 0.000 2.422 145 G HA2 0.397 4.357 3.960 -0.000 0.000 0.607 145 G HA3 0.397 4.357 3.960 -0.000 0.000 0.607 145 G C -1.398 173.462 174.900 -0.066 0.000 1.270 145 G CA -0.538 44.534 45.100 -0.047 0.000 0.992 145 G HN 0.707 nan 8.290 nan 0.000 0.499 146 A N -0.393 122.295 122.820 -0.220 0.000 2.320 146 A HA 0.948 5.268 4.320 -0.000 0.000 0.334 146 A C -0.484 176.867 177.584 -0.387 0.000 1.147 146 A CA -0.136 51.834 52.037 -0.113 0.000 0.820 146 A CB 1.212 20.171 19.000 -0.069 0.000 1.218 146 A HN 1.497 nan 8.150 nan 0.000 0.482 147 H N -0.505 118.594 119.070 0.048 0.000 2.865 147 H HA 0.610 5.166 4.556 -0.000 0.000 0.362 147 H C -1.294 174.029 175.328 -0.008 0.000 1.114 147 H CA -0.477 55.579 56.048 0.013 0.000 1.208 147 H CB 1.510 31.370 29.762 0.165 0.000 1.727 147 H HN 0.578 nan 8.280 nan 0.000 0.534 148 L N 2.768 123.945 121.223 -0.076 0.000 2.362 148 L HA 0.604 4.944 4.340 -0.000 0.000 0.271 148 L C -1.702 174.989 176.870 -0.299 0.000 1.002 148 L CA -0.482 54.310 54.840 -0.079 0.000 0.818 148 L CB 0.869 42.890 42.059 -0.064 0.000 1.298 148 L HN 0.645 nan 8.230 nan 0.000 0.420 149 Y N 4.028 124.182 120.300 -0.243 0.000 2.562 149 Y HA 0.678 5.228 4.550 -0.000 0.000 0.345 149 Y C -0.531 175.097 175.900 -0.454 0.000 1.045 149 Y CA -0.657 57.220 58.100 -0.371 0.000 1.028 149 Y CB 2.301 40.185 38.460 -0.960 0.000 1.297 149 Y HN 0.556 nan 8.280 nan 0.000 0.463 150 M N 3.717 123.334 119.600 0.028 0.000 2.267 150 M HA 0.567 5.047 4.480 -0.000 0.000 0.289 150 M C -2.369 174.082 176.300 0.252 0.000 1.043 150 M CA -0.985 54.315 55.300 0.000 0.000 0.928 150 M CB 1.581 33.969 32.600 -0.352 0.000 1.613 150 M HN 0.637 nan 8.290 nan 0.000 0.450 151 L N 4.936 126.330 121.223 0.285 0.000 2.333 151 L HA 0.608 4.948 4.340 -0.000 0.000 0.280 151 L C -0.816 176.149 176.870 0.158 0.000 1.004 151 L CA 0.028 55.029 54.840 0.269 0.000 0.820 151 L CB 1.411 43.627 42.059 0.261 0.000 1.247 151 L HN 0.615 nan 8.230 nan 0.000 0.416 152 E N 5.056 125.334 120.200 0.130 0.000 2.280 152 E HA 0.360 4.710 4.350 -0.000 0.000 0.264 152 E C -2.082 174.561 176.600 0.071 0.000 1.064 152 E CA -2.244 54.214 56.400 0.097 0.000 0.900 152 E CB 0.429 30.186 29.700 0.095 0.000 1.123 152 E HN 0.426 nan 8.360 nan 0.000 0.418 153 P HA -0.132 nan 4.420 nan 0.000 0.223 153 P C 1.099 178.438 177.300 0.065 0.000 1.144 153 P CA 1.355 64.507 63.100 0.088 0.000 0.783 153 P CB 0.200 31.954 31.700 0.090 0.000 0.771 154 S N -2.357 113.366 115.700 0.039 0.000 2.527 154 S HA 0.209 4.679 4.470 -0.000 0.000 0.222 154 S C 1.722 176.324 174.600 0.003 0.000 0.985 154 S CA 0.687 58.893 58.200 0.011 0.000 0.921 154 S CB -0.926 62.273 63.200 -0.002 0.000 0.772 154 S HN 0.261 nan 8.310 nan 0.000 0.529 155 G N 0.602 109.411 108.800 0.016 0.000 2.194 155 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.236 155 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.236 155 G C 0.142 175.036 174.900 -0.010 0.000 0.987 155 G CA 0.147 45.255 45.100 0.014 0.000 0.635 155 G HN 0.875 nan 8.290 nan 0.000 0.520 156 S N 0.507 116.170 115.700 -0.063 0.000 2.564 156 S HA 0.666 5.136 4.470 -0.000 0.000 0.278 156 S C -0.165 174.351 174.600 -0.139 0.000 1.333 156 S CA 0.523 58.590 58.200 -0.222 0.000 1.048 156 S CB 0.337 63.454 63.200 -0.138 0.000 0.900 156 S HN 1.659 nan 8.310 nan 0.000 0.505 157 Y N 1.300 121.340 120.300 -0.433 0.000 2.624 157 Y HA 0.775 5.325 4.550 -0.000 0.000 0.334 157 Y C -1.776 173.878 175.900 -0.411 0.000 1.155 157 Y CA -1.876 56.109 58.100 -0.192 0.000 1.046 157 Y CB 0.261 38.737 38.460 0.027 0.000 1.316 157 Y HN 0.683 nan 8.280 nan 0.000 0.457 158 W N 0.411 122.097 121.300 0.644 0.000 3.042 158 W HA 0.689 5.349 4.660 -0.000 0.000 0.342 158 W C -0.155 176.595 176.519 0.386 0.000 1.240 158 W CA -1.412 56.165 57.345 0.386 0.000 1.166 158 W CB 2.130 31.582 29.460 -0.013 0.000 1.469 158 W HN 0.952 nan 8.180 nan 0.000 0.579 159 G N 0.635 109.607 108.800 0.285 0.000 2.415 159 G HA2 0.524 4.484 3.960 -0.000 0.000 0.269 159 G HA3 0.524 4.484 3.960 -0.000 0.000 0.269 159 G C -1.902 172.902 174.900 -0.161 0.000 1.209 159 G CA 0.018 44.968 45.100 -0.250 0.000 0.835 159 G HN 0.336 nan 8.290 nan 0.000 0.534 160 Y N -0.133 120.048 120.300 -0.198 0.000 2.570 160 Y HA 0.399 4.949 4.550 -0.000 0.000 0.345 160 Y C 1.312 177.145 175.900 -0.111 0.000 1.014 160 Y CA -0.996 57.046 58.100 -0.096 0.000 1.063 160 Y CB 2.719 41.153 38.460 -0.044 0.000 1.272 160 Y HN 0.509 nan 8.280 nan 0.000 0.477 161 K N 0.803 121.252 120.400 0.081 0.000 2.166 161 K HA 0.321 4.641 4.320 -0.000 0.000 0.201 161 K C 0.403 177.023 176.600 0.033 0.000 1.052 161 K CA 0.736 57.032 56.287 0.015 0.000 0.969 161 K CB 0.427 32.924 32.500 -0.006 0.000 0.761 161 K HN 0.790 nan 8.250 nan 0.000 0.459 162 G N -0.271 108.588 108.800 0.099 0.000 2.720 162 G HA2 0.676 4.636 3.960 -0.000 0.000 0.295 162 G HA3 0.676 4.636 3.960 -0.000 0.000 0.295 162 G C -1.921 173.031 174.900 0.086 0.000 1.437 162 G CA -0.417 44.715 45.100 0.053 0.000 0.886 162 G HN 0.150 nan 8.290 nan 0.000 0.509 163 A N -0.743 122.061 122.820 -0.025 0.000 2.604 163 A HA 1.083 5.403 4.320 -0.000 0.000 0.295 163 A C -0.575 176.958 177.584 -0.084 0.000 1.067 163 A CA 0.078 52.030 52.037 -0.142 0.000 0.683 163 A CB 1.502 20.222 19.000 -0.467 0.000 1.281 163 A HN 2.554 nan 8.150 nan 0.000 0.407 164 A N -0.082 122.692 122.820 -0.076 0.000 2.612 164 A HA 0.975 5.295 4.320 -0.000 0.000 0.293 164 A C -0.523 177.053 177.584 -0.013 0.000 1.075 164 A CA 0.142 52.164 52.037 -0.024 0.000 0.680 164 A CB 1.390 20.390 19.000 -0.000 0.000 1.279 164 A HN 2.231 nan 8.150 nan 0.000 0.411 165 T N -0.924 113.637 114.554 0.011 0.000 2.769 165 T HA 0.791 5.141 4.350 -0.000 0.000 0.306 165 T C 0.014 174.735 174.700 0.035 0.000 1.400 165 T CA 1.083 63.201 62.100 0.029 0.000 1.007 165 T CB 1.157 70.051 68.868 0.044 0.000 1.392 165 T HN 2.923 nan 8.240 nan 0.000 0.500 166 G N 2.257 111.082 108.800 0.042 0.000 2.549 166 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.404 166 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.404 166 G C 0.312 175.226 174.900 0.024 0.000 1.292 166 G CA 0.526 45.649 45.100 0.038 0.000 0.935 166 G HN 0.996 nan 8.290 nan 0.000 0.512 167 K N -0.276 120.134 120.400 0.016 0.000 2.032 167 K HA -0.064 4.255 4.320 -0.000 0.000 0.218 167 K C 2.265 178.862 176.600 -0.005 0.000 1.054 167 K CA 2.983 59.272 56.287 0.003 0.000 0.941 167 K CB -0.826 31.669 32.500 -0.008 0.000 0.720 167 K HN 1.305 nan 8.250 nan 0.000 0.449 168 G N -0.013 108.780 108.800 -0.013 0.000 3.814 168 G HA2 0.020 3.980 3.960 -0.000 0.000 0.293 168 G HA3 0.020 3.980 3.960 -0.000 0.000 0.293 168 G C 0.768 175.667 174.900 -0.002 0.000 1.243 168 G CA -0.135 44.956 45.100 -0.015 0.000 1.053 168 G HN 0.369 nan 8.290 nan 0.000 0.562 169 R N -0.211 120.294 120.500 0.008 0.000 2.105 169 R HA -0.168 4.172 4.340 -0.000 0.000 0.239 169 R C 1.718 178.029 176.300 0.019 0.000 1.135 169 R CA 1.554 57.664 56.100 0.016 0.000 0.967 169 R CB -0.279 30.036 30.300 0.025 0.000 0.861 169 R HN 0.336 nan 8.270 nan 0.000 0.442 170 Q N 1.498 121.308 119.800 0.017 0.000 2.020 170 Q HA -0.062 4.278 4.340 -0.000 0.000 0.202 170 Q C 2.384 178.394 176.000 0.016 0.000 0.982 170 Q CA 2.373 58.187 55.803 0.018 0.000 0.838 170 Q CB -0.224 28.523 28.738 0.015 0.000 0.899 170 Q HN 0.356 nan 8.270 nan 0.000 0.423 171 S N 1.130 116.836 115.700 0.010 0.000 2.359 171 S HA -0.264 4.206 4.470 -0.000 0.000 0.223 171 S C 2.109 176.720 174.600 0.018 0.000 1.039 171 S CA 1.219 59.426 58.200 0.011 0.000 1.042 171 S CB -0.816 62.388 63.200 0.006 0.000 0.915 171 S HN 0.534 nan 8.310 nan 0.000 0.439 172 A N 2.067 124.897 122.820 0.017 0.000 1.865 172 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 172 A C 2.098 179.697 177.584 0.025 0.000 1.191 172 A CA 1.832 53.882 52.037 0.021 0.000 0.623 172 A CB -0.626 18.383 19.000 0.015 0.000 0.826 172 A HN 0.488 nan 8.150 nan 0.000 0.444 173 K N -0.398 120.018 120.400 0.027 0.000 2.063 173 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 173 K C 2.328 178.946 176.600 0.031 0.000 1.048 173 K CA 1.167 57.475 56.287 0.035 0.000 0.928 173 K CB -0.388 32.138 32.500 0.042 0.000 0.713 173 K HN 0.474 nan 8.250 nan 0.000 0.442 174 A N 1.916 124.751 122.820 0.025 0.000 1.865 174 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 174 A C 2.011 179.609 177.584 0.022 0.000 1.191 174 A CA 1.588 53.638 52.037 0.021 0.000 0.623 174 A CB -0.362 18.649 19.000 0.018 0.000 0.826 174 A HN 0.181 nan 8.150 nan 0.000 0.444 175 E N -0.149 120.066 120.200 0.025 0.000 2.085 175 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 175 E C 2.039 178.657 176.600 0.029 0.000 0.994 175 E CA 0.798 57.215 56.400 0.030 0.000 0.801 175 E CB -0.479 29.244 29.700 0.037 0.000 0.743 175 E HN 0.427 nan 8.360 nan 0.000 0.453 176 L N 1.415 122.655 121.223 0.028 0.000 2.017 176 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 176 L C 2.188 179.072 176.870 0.023 0.000 1.073 176 L CA 1.583 56.439 54.840 0.026 0.000 0.745 176 L CB -1.262 40.815 42.059 0.030 0.000 0.894 176 L HN 0.200 nan 8.230 nan 0.000 0.432 177 E N -0.369 119.845 120.200 0.024 0.000 2.160 177 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 177 E C 2.107 178.715 176.600 0.012 0.000 0.991 177 E CA 0.972 57.383 56.400 0.018 0.000 0.810 177 E CB -0.008 29.702 29.700 0.017 0.000 0.742 177 E HN 0.501 nan 8.360 nan 0.000 0.466 178 K N 0.742 121.151 120.400 0.015 0.000 1.985 178 K HA -0.133 4.187 4.320 -0.000 0.000 0.210 178 K C 2.289 178.897 176.600 0.013 0.000 1.047 178 K CA 1.092 57.387 56.287 0.014 0.000 0.932 178 K CB -0.258 32.253 32.500 0.018 0.000 0.716 178 K HN 0.080 nan 8.250 nan 0.000 0.439 179 L N 1.255 122.488 121.223 0.017 0.000 2.043 179 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 179 L C 1.447 178.319 176.870 0.005 0.000 1.075 179 L CA 0.683 55.531 54.840 0.014 0.000 0.752 179 L CB -0.661 41.407 42.059 0.015 0.000 0.891 179 L HN -0.018 nan 8.230 nan 0.000 0.432 185 S N 0.821 116.511 115.700 -0.017 0.000 2.690 185 S HA 0.801 5.271 4.470 -0.000 0.000 0.291 185 S C 1.028 175.642 174.600 0.024 0.000 1.138 185 S CA -0.045 58.154 58.200 -0.002 0.000 1.013 185 S CB 1.589 64.789 63.200 -0.001 0.000 1.053 185 S HN 1.248 nan 8.310 nan 0.000 0.539 186 A N 1.825 124.685 122.820 0.066 0.000 1.892 186 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 186 A C 2.291 180.016 177.584 0.235 0.000 1.188 186 A CA 1.811 53.962 52.037 0.189 0.000 0.631 186 A CB -0.973 18.150 19.000 0.205 0.000 0.822 186 A HN 0.817 nan 8.150 nan 0.000 0.447 187 R N -0.368 120.245 120.500 0.189 0.000 2.083 187 R HA -0.093 4.247 4.340 -0.000 0.000 0.237 187 R C 2.229 178.480 176.300 -0.082 0.000 1.137 187 R CA 1.654 57.792 56.100 0.063 0.000 0.951 187 R CB -0.384 29.941 30.300 0.042 0.000 0.851 187 R HN 0.562 nan 8.270 nan 0.000 0.434 188 E N -0.230 119.925 120.200 -0.075 0.000 2.047 188 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 188 E C 1.911 178.425 176.600 -0.144 0.000 0.987 188 E CA 1.424 57.739 56.400 -0.142 0.000 0.799 188 E CB -0.337 29.308 29.700 -0.090 0.000 0.752 188 E HN 0.343 nan 8.360 nan 0.000 0.449 189 A N 0.902 123.677 122.820 -0.075 0.000 1.940 189 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 189 A C 2.598 180.124 177.584 -0.097 0.000 1.176 189 A CA 1.657 53.654 52.037 -0.066 0.000 0.631 189 A CB -0.706 18.273 19.000 -0.035 0.000 0.814 189 A HN 0.147 nan 8.150 nan 0.000 0.446 190 V N 0.158 119.989 119.914 -0.138 0.000 2.255 190 V HA -0.326 3.794 4.120 -0.000 0.000 0.247 190 V C 2.464 178.448 176.094 -0.183 0.000 1.051 190 V CA 2.506 64.678 62.300 -0.212 0.000 1.018 190 V CB -0.799 30.794 31.823 -0.384 0.000 0.641 190 V HN 0.588 nan 8.190 nan 0.000 0.445 191 K N -0.413 119.829 120.400 -0.264 0.000 2.009 191 K HA -0.264 4.056 4.320 -0.000 0.000 0.210 191 K C 2.333 178.870 176.600 -0.105 0.000 1.049 191 K CA 1.734 57.819 56.287 -0.337 0.000 0.929 191 K CB -0.340 31.578 32.500 -0.970 0.000 0.714 191 K HN 0.257 nan 8.250 nan 0.000 0.440 192 Q N 0.647 120.378 119.800 -0.115 0.000 2.112 192 Q HA -0.168 4.172 4.340 -0.000 0.000 0.206 192 Q C 1.955 178.001 176.000 0.076 0.000 0.987 192 Q CA 2.077 57.915 55.803 0.057 0.000 0.858 192 Q CB -0.422 28.320 28.738 0.007 0.000 0.905 192 Q HN 0.394 nan 8.270 nan 0.000 0.420 193 A N -0.085 122.746 122.820 0.018 0.000 1.877 193 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 193 A C 2.260 179.900 177.584 0.093 0.000 1.186 193 A CA 1.940 53.995 52.037 0.030 0.000 0.620 193 A CB -1.181 17.808 19.000 -0.018 0.000 0.822 193 A HN 0.449 nan 8.150 nan 0.000 0.443 194 A N -0.291 122.595 122.820 0.111 0.000 1.986 194 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 194 A C 2.123 179.903 177.584 0.326 0.000 1.171 194 A CA 2.217 54.385 52.037 0.217 0.000 0.640 194 A CB -0.445 18.660 19.000 0.175 0.000 0.811 194 A HN 0.616 nan 8.150 nan 0.000 0.451 195 K N -0.399 120.154 120.400 0.254 0.000 1.991 195 K HA -0.074 4.246 4.320 -0.000 0.000 0.207 195 K C 1.810 178.533 176.600 0.204 0.000 1.045 195 K CA 1.342 57.763 56.287 0.223 0.000 0.937 195 K CB -0.282 32.338 32.500 0.199 0.000 0.720 195 K HN 0.313 nan 8.250 nan 0.000 0.438 196 I N 2.253 122.910 120.570 0.145 0.000 2.236 196 I HA -0.327 3.843 4.170 -0.000 0.000 0.249 196 I C 2.314 178.484 176.117 0.087 0.000 1.102 196 I CA 1.496 62.854 61.300 0.096 0.000 1.365 196 I CB -1.116 36.922 38.000 0.064 0.000 1.051 196 I HN 0.315 nan 8.210 nan 0.000 0.420 197 I N -0.725 119.909 120.570 0.107 0.000 2.286 197 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 197 I C 2.674 178.774 176.117 -0.028 0.000 1.104 197 I CA 1.379 62.692 61.300 0.022 0.000 1.397 197 I CB -0.739 37.274 38.000 0.021 0.000 1.072 197 I HN 0.118 nan 8.210 nan 0.000 0.417 198 Y N 1.097 121.425 120.300 0.046 0.000 2.181 198 Y HA -0.155 4.395 4.550 -0.000 0.000 0.288 198 Y C 1.529 177.473 175.900 0.073 0.000 1.146 198 Y CA 0.744 58.909 58.100 0.109 0.000 1.164 198 Y CB -0.466 38.095 38.460 0.170 0.000 0.982 198 Y HN 0.018 nan 8.280 nan 0.000 0.515 202 H N 0.680 119.629 119.070 -0.202 0.000 2.547 202 H HA 0.182 4.738 4.556 -0.000 0.000 0.272 202 H C 1.507 176.744 175.328 -0.152 0.000 0.989 202 H CA 1.790 57.652 56.048 -0.310 0.000 1.214 202 H CB 0.207 29.592 29.762 -0.628 0.000 1.389 202 H HN 0.429 nan 8.280 nan 0.000 0.577 203 E N 0.439 120.533 120.200 -0.177 0.000 2.153 203 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 203 E C 0.760 177.249 176.600 -0.186 0.000 0.988 203 E CA 1.241 57.539 56.400 -0.170 0.000 0.811 203 E CB -0.160 29.505 29.700 -0.058 0.000 0.746 203 E HN 0.606 nan 8.360 nan 0.000 0.466 204 D N -0.822 119.484 120.400 -0.156 0.000 2.348 204 D HA 0.021 4.661 4.640 -0.000 0.000 0.248 204 D C 0.228 176.440 176.300 -0.146 0.000 1.142 204 D CA 0.379 54.311 54.000 -0.114 0.000 0.904 204 D CB -0.193 40.564 40.800 -0.071 0.000 0.901 204 D HN 0.176 nan 8.370 nan 0.000 0.523 205 N N 0.049 118.589 118.700 -0.266 0.000 2.170 205 N HA -0.072 4.668 4.740 -0.000 0.000 0.230 205 N C -0.802 174.449 175.510 -0.433 0.000 1.402 205 N CA -0.266 52.628 53.050 -0.260 0.000 0.830 205 N CB 0.266 38.645 38.487 -0.180 0.000 1.259 205 N HN -0.048 nan 8.380 nan 0.000 0.532 206 K N 1.077 121.208 120.400 -0.448 0.000 2.166 206 K HA -0.046 4.274 4.320 -0.000 0.000 0.258 206 K C -0.916 175.626 176.600 -0.095 0.000 1.207 206 K CA 0.415 56.499 56.287 -0.337 0.000 1.227 206 K CB -0.057 32.345 32.500 -0.163 0.000 0.872 206 K HN 0.075 nan 8.250 nan 0.000 0.426 207 D N 2.959 123.477 120.400 0.197 0.000 2.326 207 D HA 0.566 5.206 4.640 -0.000 0.000 0.248 207 D C -0.713 175.695 176.300 0.179 0.000 1.001 207 D CA -0.744 53.362 54.000 0.177 0.000 0.961 207 D CB 0.870 41.701 40.800 0.051 0.000 1.183 207 D HN 0.437 nan 8.370 nan 0.000 0.502 208 F N -0.939 118.908 119.950 -0.171 0.000 2.726 208 F HA 0.641 5.168 4.527 -0.000 0.000 0.324 208 F C -1.092 174.594 175.800 -0.191 0.000 1.140 208 F CA -0.999 56.869 58.000 -0.220 0.000 0.964 208 F CB 1.374 40.112 39.000 -0.436 0.000 1.399 208 F HN 0.193 nan 8.300 nan 0.000 0.491 209 E N 1.660 121.819 120.200 -0.068 0.000 2.234 209 E HA 0.475 4.825 4.350 -0.000 0.000 0.266 209 E C -2.056 174.583 176.600 0.065 0.000 0.877 209 E CA -1.080 55.238 56.400 -0.138 0.000 0.758 209 E CB 2.325 31.998 29.700 -0.044 0.000 1.170 209 E HN 0.777 nan 8.360 nan 0.000 0.415 210 L N 3.475 124.701 121.223 0.005 0.000 2.350 210 L HA 0.433 4.773 4.340 -0.000 0.000 0.275 210 L C -0.769 176.160 176.870 0.098 0.000 1.099 210 L CA 0.236 55.157 54.840 0.136 0.000 0.808 210 L CB 1.270 43.435 42.059 0.177 0.000 1.149 210 L HN 0.648 nan 8.230 nan 0.000 0.442 211 E N 4.871 125.135 120.200 0.107 0.000 2.263 211 E HA 0.575 4.925 4.350 -0.000 0.000 0.268 211 E C -1.593 175.057 176.600 0.084 0.000 0.884 211 E CA -0.496 55.970 56.400 0.110 0.000 0.766 211 E CB 1.411 31.190 29.700 0.131 0.000 1.196 211 E HN 0.628 nan 8.360 nan 0.000 0.416 212 I N 1.983 122.587 120.570 0.057 0.000 2.865 212 I HA 0.494 4.664 4.170 -0.000 0.000 0.302 212 I C -0.412 175.651 176.117 -0.089 0.000 1.140 212 I CA -0.891 60.399 61.300 -0.016 0.000 1.021 212 I CB 2.147 40.098 38.000 -0.082 0.000 1.233 212 I HN 0.536 nan 8.210 nan 0.000 0.427 213 S N 3.095 118.734 115.700 -0.102 0.000 2.607 213 S HA 0.837 5.307 4.470 -0.000 0.000 0.273 213 S C -2.000 172.664 174.600 0.106 0.000 1.148 213 S CA -0.633 57.452 58.200 -0.193 0.000 0.833 213 S CB 2.752 65.644 63.200 -0.512 0.000 1.130 213 S HN 0.813 nan 8.310 nan 0.000 0.470 214 W N -0.554 120.607 121.300 -0.231 0.000 3.066 214 W HA 0.756 5.416 4.660 -0.000 0.000 0.330 214 W C -1.979 174.488 176.519 -0.086 0.000 1.253 214 W CA -2.138 55.142 57.345 -0.110 0.000 1.187 214 W CB 0.613 30.004 29.460 -0.115 0.000 1.434 214 W HN 1.124 nan 8.180 nan 0.000 0.572 215 C N 3.195 122.524 119.300 0.047 0.000 2.571 215 C HA 0.733 5.193 4.460 -0.000 0.000 0.343 215 C C -0.891 174.012 174.990 -0.145 0.000 1.082 215 C CA 0.018 59.000 59.018 -0.059 0.000 1.339 215 C CB 0.033 27.870 27.740 0.161 0.000 1.893 215 C HN 0.719 nan 8.230 nan 0.000 0.445 216 S N 4.183 119.684 115.700 -0.331 0.000 2.521 216 S HA 0.478 4.948 4.470 -0.000 0.000 0.295 216 S C 0.514 174.981 174.600 -0.223 0.000 1.098 216 S CA -0.626 57.408 58.200 -0.278 0.000 0.999 216 S CB 1.359 64.314 63.200 -0.408 0.000 1.034 216 S HN 0.924 nan 8.310 nan 0.000 0.483 217 L N 5.096 126.242 121.223 -0.128 0.000 2.127 217 L HA 0.055 4.395 4.340 -0.000 0.000 0.211 217 L C 1.758 178.563 176.870 -0.108 0.000 1.089 217 L CA 2.528 57.313 54.840 -0.091 0.000 0.757 217 L CB -0.666 41.361 42.059 -0.053 0.000 0.899 217 L HN 0.803 nan 8.230 nan 0.000 0.434 218 S N -1.827 113.794 115.700 -0.131 0.000 2.526 218 S HA 0.474 4.944 4.470 -0.000 0.000 0.247 218 S C 0.993 175.494 174.600 -0.165 0.000 1.076 218 S CA -0.098 58.033 58.200 -0.116 0.000 1.105 218 S CB -0.162 62.989 63.200 -0.081 0.000 0.793 218 S HN 0.405 nan 8.310 nan 0.000 0.458 219 G N 0.703 109.457 108.800 -0.077 0.000 4.008 219 G HA2 0.381 4.341 3.960 -0.000 0.000 0.278 219 G HA3 0.381 4.341 3.960 -0.000 0.000 0.278 219 G C -0.119 174.798 174.900 0.029 0.000 1.021 219 G CA -0.332 44.758 45.100 -0.017 0.000 0.833 219 G HN 0.469 nan 8.290 nan 0.000 0.454 220 L N 1.052 122.273 121.223 -0.004 0.000 2.331 220 L HA 0.460 4.800 4.340 -0.000 0.000 0.275 220 L C 0.004 176.910 176.870 0.060 0.000 1.022 220 L CA -1.275 53.597 54.840 0.055 0.000 0.812 220 L CB 1.746 43.828 42.059 0.037 0.000 1.257 220 L HN 0.140 nan 8.230 nan 0.000 0.435 221 H N 3.905 123.003 119.070 0.046 0.000 2.646 221 H HA 0.365 4.921 4.556 -0.000 0.000 0.325 221 H C -1.263 174.129 175.328 0.107 0.000 1.075 221 H CA 0.087 56.172 56.048 0.061 0.000 1.421 221 H CB 0.898 30.687 29.762 0.044 0.000 1.461 221 H HN 0.575 nan 8.280 nan 0.000 0.525 222 K N 4.012 124.201 120.400 -0.353 0.000 2.512 222 K HA 0.251 4.571 4.320 -0.000 0.000 0.263 222 K C -1.221 175.354 176.600 -0.042 0.000 0.966 222 K CA -0.790 55.484 56.287 -0.020 0.000 0.851 222 K CB 1.810 34.389 32.500 0.131 0.000 1.395 222 K HN 0.203 nan 8.250 nan 0.000 0.440 223 F N 0.848 120.812 119.950 0.024 0.000 2.375 223 F HA 0.231 4.758 4.527 -0.000 0.000 0.333 223 F C 0.436 176.256 175.800 0.034 0.000 1.104 223 F CA -0.747 57.274 58.000 0.035 0.000 1.149 223 F CB 1.102 40.131 39.000 0.048 0.000 1.190 223 F HN 0.026 nan 8.300 nan 0.000 0.533 224 V N 3.880 123.826 119.914 0.054 0.000 2.455 224 V HA 0.281 4.401 4.120 -0.000 0.000 0.273 224 V C -0.131 175.972 176.094 0.015 0.000 1.045 224 V CA -0.465 61.769 62.300 -0.110 0.000 0.976 224 V CB 0.424 32.044 31.823 -0.338 0.000 0.993 224 V HN 0.685 nan 8.190 nan 0.000 0.475 225 K N 2.744 123.159 120.400 0.024 0.000 2.409 225 K HA 0.807 5.127 4.320 -0.000 0.000 0.252 225 K C 0.870 177.474 176.600 0.007 0.000 1.036 225 K CA -0.224 56.083 56.287 0.032 0.000 0.871 225 K CB 1.617 34.151 32.500 0.057 0.000 1.374 225 K HN 0.754 nan 8.250 nan 0.000 0.459 226 G N 1.340 110.144 108.800 0.008 0.000 2.652 226 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.318 226 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.318 226 G C 0.456 175.350 174.900 -0.009 0.000 1.295 226 G CA 1.013 46.114 45.100 0.002 0.000 0.999 226 G HN 0.749 nan 8.290 nan 0.000 0.548 227 D N -0.212 120.184 120.400 -0.007 0.000 2.127 227 D HA -0.107 4.533 4.640 -0.000 0.000 0.190 227 D C 2.509 178.790 176.300 -0.032 0.000 1.000 227 D CA 1.673 55.665 54.000 -0.013 0.000 0.839 227 D CB -0.465 40.332 40.800 -0.005 0.000 0.955 227 D HN 0.357 nan 8.370 nan 0.000 0.446 228 L N 0.244 121.440 121.223 -0.045 0.000 2.129 228 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 228 L C 2.045 178.842 176.870 -0.121 0.000 1.087 228 L CA 1.246 56.028 54.840 -0.097 0.000 0.757 228 L CB -0.520 41.457 42.059 -0.136 0.000 0.896 228 L HN 0.054 nan 8.230 nan 0.000 0.434 229 L N -0.927 120.244 121.223 -0.087 0.000 2.023 229 L HA -0.167 4.173 4.340 -0.000 0.000 0.205 229 L C 2.534 179.383 176.870 -0.035 0.000 1.073 229 L CA 1.900 56.699 54.840 -0.068 0.000 0.745 229 L CB -0.916 41.123 42.059 -0.033 0.000 0.900 229 L HN 0.376 nan 8.230 nan 0.000 0.435 230 Q N 0.149 119.935 119.800 -0.023 0.000 2.096 230 Q HA -0.289 4.051 4.340 -0.000 0.000 0.204 230 Q C 2.204 178.196 176.000 -0.013 0.000 0.982 230 Q CA 2.253 58.049 55.803 -0.012 0.000 0.850 230 Q CB -0.377 28.354 28.738 -0.012 0.000 0.901 230 Q HN 0.693 nan 8.270 nan 0.000 0.422 231 E N -1.090 119.096 120.200 -0.024 0.000 2.085 231 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 231 E C 1.612 178.211 176.600 -0.002 0.000 0.994 231 E CA 1.272 57.661 56.400 -0.018 0.000 0.801 231 E CB -0.254 29.421 29.700 -0.041 0.000 0.743 231 E HN 0.437 nan 8.360 nan 0.000 0.453 232 A N 1.017 123.819 122.820 -0.030 0.000 1.970 232 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 232 A C 2.177 179.793 177.584 0.055 0.000 1.170 232 A CA 0.736 52.771 52.037 -0.004 0.000 0.645 232 A CB -0.375 18.583 19.000 -0.069 0.000 0.816 232 A HN 0.332 nan 8.150 nan 0.000 0.447 233 I N 0.278 120.864 120.570 0.027 0.000 2.179 233 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 233 I C 1.780 177.830 176.117 -0.112 0.000 1.088 233 I CA 1.701 63.006 61.300 0.007 0.000 1.357 233 I CB -0.724 37.300 38.000 0.040 0.000 1.051 233 I HN 0.321 nan 8.210 nan 0.000 0.409 234 D N 0.810 121.183 120.400 -0.045 0.000 2.097 234 D HA -0.225 4.415 4.640 -0.000 0.000 0.195 234 D C 1.990 178.256 176.300 -0.058 0.000 0.989 234 D CA 1.193 55.158 54.000 -0.059 0.000 0.827 234 D CB -0.598 40.194 40.800 -0.015 0.000 0.966 234 D HN 0.258 nan 8.370 nan 0.000 0.456 235 F N 1.653 121.528 119.950 -0.125 0.000 2.225 235 F HA -0.249 4.278 4.527 -0.000 0.000 0.302 235 F C 2.048 177.758 175.800 -0.149 0.000 1.068 235 F CA 1.488 59.422 58.000 -0.110 0.000 1.327 235 F CB 0.080 39.030 39.000 -0.084 0.000 1.043 235 F HN -0.070 nan 8.300 nan 0.000 0.506 236 A N -0.419 122.303 122.820 -0.163 0.000 1.871 236 A HA -0.080 4.240 4.320 -0.000 0.000 0.211 236 A C 2.111 179.387 177.584 -0.514 0.000 1.207 236 A CA 0.851 52.663 52.037 -0.375 0.000 0.620 236 A CB -0.739 17.940 19.000 -0.535 0.000 0.860 236 A HN 0.367 nan 8.150 nan 0.000 0.450 237 Q N -0.044 119.408 119.800 -0.579 0.000 2.248 237 Q HA -0.222 4.118 4.340 -0.000 0.000 0.208 237 Q C 1.973 177.843 176.000 -0.217 0.000 0.984 237 Q CA 1.921 57.505 55.803 -0.366 0.000 0.875 237 Q CB -0.242 28.354 28.738 -0.238 0.000 0.910 237 Q HN 0.779 nan 8.270 nan 0.000 0.433 238 K N 0.788 121.046 120.400 -0.237 0.000 2.031 238 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 238 K C 1.232 177.701 176.600 -0.219 0.000 1.049 238 K CA 0.999 57.165 56.287 -0.202 0.000 0.939 238 K CB 0.157 32.528 32.500 -0.215 0.000 0.717 238 K HN 0.110 nan 8.250 nan 0.000 0.438 239 E N 0.320 120.333 120.200 -0.311 0.000 2.494 239 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 239 E C 1.067 177.578 176.600 -0.147 0.000 1.074 239 E CA -0.012 56.231 56.400 -0.262 0.000 0.867 239 E CB 0.201 29.668 29.700 -0.388 0.000 0.924 239 E HN 0.296 nan 8.360 nan 0.000 0.502 240 I N 0.653 121.154 120.570 -0.115 0.000 3.793 240 I HA 0.018 4.188 4.170 -0.000 0.000 0.315 240 I C -0.185 175.924 176.117 -0.014 0.000 1.275 240 I CA 0.261 61.546 61.300 -0.025 0.000 1.214 240 I CB 0.164 38.186 38.000 0.036 0.000 1.018 240 I HN -0.079 nan 8.210 nan 0.000 0.439 241 N N 0.000 118.673 118.700 -0.045 0.000 1.763 241 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 241 N CA 0.000 53.032 53.050 -0.031 0.000 0.885 241 N CB 0.000 38.470 38.487 -0.028 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667