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 3d29_1_F 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 0.000 174.999 174.900 0.166 0.000 0.946 5 G CA 0.000 45.170 45.100 0.116 0.000 0.502 6 T N -4.125 110.415 114.554 -0.022 0.000 2.669 6 T HA 0.636 4.986 4.350 -0.000 0.000 0.283 6 T C 1.037 175.582 174.700 -0.259 0.000 1.019 6 T CA 0.485 62.567 62.100 -0.030 0.000 1.039 6 T CB 1.353 70.216 68.868 -0.008 0.000 1.374 6 T HN 2.587 nan 8.240 nan 0.000 0.523 7 G N -0.478 108.228 108.800 -0.156 0.000 2.132 7 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.234 7 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.234 7 G C 0.268 175.055 174.900 -0.188 0.000 0.989 7 G CA 0.396 45.393 45.100 -0.172 0.000 0.676 7 G HN 0.770 nan 8.290 nan 0.000 0.522 8 Y N 1.118 121.408 120.300 -0.017 0.000 2.578 8 Y HA 0.165 4.715 4.550 -0.000 0.000 0.297 8 Y C 2.045 177.978 175.900 0.056 0.000 1.176 8 Y CA 1.001 59.128 58.100 0.046 0.000 1.315 8 Y CB 0.362 38.894 38.460 0.120 0.000 1.031 8 Y HN 0.477 nan 8.280 nan 0.000 0.524 9 D N -1.301 119.143 120.400 0.074 0.000 2.440 9 D HA 0.051 4.691 4.640 -0.000 0.000 0.216 9 D C 0.960 177.310 176.300 0.085 0.000 1.150 9 D CA 0.219 54.246 54.000 0.046 0.000 0.832 9 D CB -0.481 40.262 40.800 -0.095 0.000 0.992 9 D HN 0.350 nan 8.370 nan 0.000 0.502 10 L N -0.702 120.552 121.223 0.052 0.000 2.513 10 L HA 0.204 4.544 4.340 -0.000 0.000 0.222 10 L C 0.928 177.819 176.870 0.036 0.000 1.096 10 L CA 0.127 54.995 54.840 0.046 0.000 0.857 10 L CB 0.315 42.380 42.059 0.009 0.000 1.026 10 L HN -0.084 nan 8.230 nan 0.000 0.469 11 S N -0.652 115.066 115.700 0.029 0.000 2.500 11 S HA 0.262 4.732 4.470 -0.000 0.000 0.301 11 S C 0.529 175.132 174.600 0.006 0.000 1.092 11 S CA -0.684 57.526 58.200 0.017 0.000 1.030 11 S CB 1.564 64.770 63.200 0.011 0.000 1.031 11 S HN 0.091 nan 8.310 nan 0.000 0.483 12 N N 2.644 121.339 118.700 -0.009 0.000 2.004 12 N HA -0.148 4.592 4.740 -0.000 0.000 0.196 12 N C 1.717 177.169 175.510 -0.095 0.000 1.064 12 N CA 2.537 55.562 53.050 -0.040 0.000 0.855 12 N CB -0.700 37.769 38.487 -0.030 0.000 1.056 12 N HN 0.668 nan 8.380 nan 0.000 0.423 13 S N -0.202 115.434 115.700 -0.107 0.000 2.641 13 S HA 0.032 4.502 4.470 -0.000 0.000 0.239 13 S C 0.557 175.011 174.600 -0.243 0.000 0.972 13 S CA -0.226 57.855 58.200 -0.198 0.000 0.954 13 S CB -0.891 62.207 63.200 -0.170 0.000 0.767 13 S HN 0.107 nan 8.310 nan 0.000 0.539 14 V N 2.276 122.107 119.914 -0.137 0.000 2.583 14 V HA 0.345 4.465 4.120 -0.000 0.000 0.287 14 V C -0.021 176.023 176.094 -0.084 0.000 1.051 14 V CA -0.618 61.654 62.300 -0.046 0.000 1.010 14 V CB -0.016 31.867 31.823 0.101 0.000 0.988 14 V HN 0.349 nan 8.190 nan 0.000 0.478 15 F N 3.120 123.114 119.950 0.072 0.000 2.404 15 F HA 0.419 4.946 4.527 -0.000 0.000 0.345 15 F C 1.014 176.810 175.800 -0.006 0.000 1.110 15 F CA -0.137 57.870 58.000 0.011 0.000 1.130 15 F CB 1.520 40.508 39.000 -0.020 0.000 1.129 15 F HN 0.627 nan 8.300 nan 0.000 0.500 16 S N 3.142 118.922 115.700 0.133 0.000 2.655 16 S HA 0.363 4.833 4.470 -0.000 0.000 0.265 16 S C -2.117 172.307 174.600 -0.294 0.000 1.240 16 S CA -1.241 56.850 58.200 -0.181 0.000 0.986 16 S CB 1.028 64.331 63.200 0.172 0.000 0.985 16 S HN 0.386 nan 8.310 nan 0.000 0.562 17 P HA 0.150 nan 4.420 nan 0.000 0.249 17 P C 0.080 177.301 177.300 -0.132 0.000 1.227 17 P CA 0.763 63.701 63.100 -0.271 0.000 0.753 17 P CB -0.603 30.952 31.700 -0.240 0.000 0.966 18 G N -1.051 107.737 108.800 -0.020 0.000 2.574 18 G HA2 0.438 4.398 3.960 -0.000 0.000 0.306 18 G HA3 0.438 4.398 3.960 -0.000 0.000 0.306 18 G C 1.016 175.903 174.900 -0.021 0.000 1.334 18 G CA -0.074 45.012 45.100 -0.024 0.000 0.954 18 G HN 0.158 nan 8.290 nan 0.000 0.500 19 G N 2.038 110.806 108.800 -0.054 0.000 2.485 19 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.255 19 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.255 19 G C 1.138 176.116 174.900 0.130 0.000 0.992 19 G CA 1.820 46.916 45.100 -0.005 0.000 0.643 19 G HN 1.395 nan 8.290 nan 0.000 0.565 20 K N -3.165 117.276 120.400 0.069 0.000 7.999 20 K HA -0.240 4.080 4.320 -0.000 0.000 0.193 20 K C 0.881 177.641 176.600 0.267 0.000 1.577 20 K CA 0.783 57.149 56.287 0.132 0.000 0.930 20 K CB -1.570 30.997 32.500 0.113 0.000 0.385 20 K HN 0.556 nan 8.250 nan 0.000 0.442 21 N N 0.564 119.168 118.700 -0.160 0.000 2.371 21 N HA -0.264 4.476 4.740 -0.000 0.000 0.235 21 N C 0.790 176.260 175.510 -0.068 0.000 1.326 21 N CA 1.490 54.485 53.050 -0.092 0.000 0.785 21 N CB -0.479 37.971 38.487 -0.062 0.000 1.235 21 N HN 0.332 nan 8.380 nan 0.000 0.598 22 F N -0.003 119.803 119.950 -0.239 0.000 2.147 22 F HA -0.265 4.262 4.527 0.000 0.000 0.301 22 F C 2.507 177.870 175.800 -0.729 0.000 1.084 22 F CA 1.332 59.036 58.000 -0.493 0.000 1.268 22 F CB -0.247 38.432 39.000 -0.536 0.000 1.009 22 F HN 0.240 nan 8.300 nan 0.000 0.486 23 Q N 0.002 119.638 119.800 -0.273 0.000 2.181 23 Q HA -0.147 4.193 4.340 -0.000 0.000 0.205 23 Q C 2.595 178.548 176.000 -0.079 0.000 0.980 23 Q CA 1.296 57.000 55.803 -0.164 0.000 0.862 23 Q CB -0.757 27.952 28.738 -0.047 0.000 0.905 23 Q HN 0.336 nan 8.270 nan 0.000 0.429 24 V N 0.915 120.767 119.914 -0.103 0.000 2.379 24 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 24 V C 2.058 178.147 176.094 -0.008 0.000 1.044 24 V CA 1.665 63.939 62.300 -0.044 0.000 1.036 24 V CB -0.411 31.371 31.823 -0.069 0.000 0.664 24 V HN 0.370 nan 8.190 nan 0.000 0.453 25 E N -0.715 119.446 120.200 -0.065 0.000 2.153 25 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 25 E C 2.178 178.909 176.600 0.218 0.000 0.988 25 E CA 1.414 57.832 56.400 0.030 0.000 0.811 25 E CB -0.159 29.522 29.700 -0.031 0.000 0.746 25 E HN 0.634 nan 8.360 nan 0.000 0.466 26 Y N 0.215 120.573 120.300 0.097 0.000 2.314 26 Y HA -0.029 4.521 4.550 -0.000 0.000 0.293 26 Y C 2.304 178.241 175.900 0.062 0.000 1.129 26 Y CA 0.439 58.591 58.100 0.086 0.000 1.201 26 Y CB -0.975 37.538 38.460 0.087 0.000 0.999 26 Y HN 0.029 nan 8.280 nan 0.000 0.541 27 A N -0.249 122.694 122.820 0.206 0.000 1.933 27 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 27 A C 2.482 180.139 177.584 0.121 0.000 1.175 27 A CA 1.724 53.841 52.037 0.133 0.000 0.628 27 A CB -1.106 17.951 19.000 0.096 0.000 0.814 27 A HN 0.214 nan 8.150 nan 0.000 0.444 28 V N 0.528 120.516 119.914 0.122 0.000 2.469 28 V HA -0.254 3.866 4.120 -0.000 0.000 0.251 28 V C 2.469 178.627 176.094 0.106 0.000 1.064 28 V CA 2.102 64.466 62.300 0.107 0.000 1.066 28 V CB -0.603 31.280 31.823 0.100 0.000 0.667 28 V HN 0.427 nan 8.190 nan 0.000 0.461 29 K N 0.489 120.963 120.400 0.123 0.000 2.097 29 K HA -0.050 4.270 4.320 -0.000 0.000 0.206 29 K C 2.278 178.923 176.600 0.074 0.000 1.049 29 K CA 1.554 57.898 56.287 0.095 0.000 0.933 29 K CB -0.758 31.794 32.500 0.088 0.000 0.717 29 K HN 0.495 nan 8.250 nan 0.000 0.442 30 A N 0.957 123.825 122.820 0.080 0.000 1.969 30 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 30 A C 2.462 180.091 177.584 0.074 0.000 1.169 30 A CA 1.288 53.366 52.037 0.068 0.000 0.635 30 A CB -0.451 18.589 19.000 0.068 0.000 0.810 30 A HN 0.058 nan 8.150 nan 0.000 0.445 31 V N 0.221 120.186 119.914 0.084 0.000 2.323 31 V HA -0.228 3.892 4.120 -0.000 0.000 0.244 31 V C 2.258 178.399 176.094 0.078 0.000 1.041 31 V CA 2.091 64.445 62.300 0.090 0.000 1.025 31 V CB -0.859 31.022 31.823 0.097 0.000 0.656 31 V HN 0.644 nan 8.190 nan 0.000 0.451 32 E N 0.403 120.645 120.200 0.070 0.000 2.268 32 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 32 E C 1.910 178.538 176.600 0.046 0.000 0.995 32 E CA 0.880 57.314 56.400 0.057 0.000 0.836 32 E CB -0.256 29.478 29.700 0.056 0.000 0.763 32 E HN 0.567 nan 8.360 nan 0.000 0.491 33 N N 1.098 119.826 118.700 0.048 0.000 2.467 33 N HA -0.044 4.696 4.740 -0.000 0.000 0.184 33 N C 0.576 176.111 175.510 0.042 0.000 1.106 33 N CA 0.233 53.306 53.050 0.038 0.000 0.892 33 N CB 0.298 38.806 38.487 0.036 0.000 0.969 33 N HN 0.035 nan 8.380 nan 0.000 0.454 34 G N -0.450 108.383 108.800 0.054 0.000 2.557 34 G HA2 0.201 4.161 3.960 -0.000 0.000 0.292 34 G HA3 0.201 4.161 3.960 -0.000 0.000 0.292 34 G C -0.388 174.542 174.900 0.051 0.000 1.237 34 G CA -0.275 44.862 45.100 0.062 0.000 0.978 34 G HN 0.069 nan 8.290 nan 0.000 0.498 35 T N -0.296 114.292 114.554 0.056 0.000 2.906 35 T HA 0.288 4.638 4.350 -0.000 0.000 0.320 35 T C 0.868 175.590 174.700 0.037 0.000 1.088 35 T CA 0.538 62.664 62.100 0.043 0.000 1.120 35 T CB 0.642 69.540 68.868 0.051 0.000 1.000 35 T HN 0.617 nan 8.240 nan 0.000 0.550 36 T N 2.085 116.648 114.554 0.016 0.000 2.856 36 T HA 0.519 4.869 4.350 -0.000 0.000 0.292 36 T C -0.302 174.412 174.700 0.024 0.000 0.980 36 T CA -0.688 61.420 62.100 0.014 0.000 1.091 36 T CB 0.077 68.938 68.868 -0.011 0.000 0.936 36 T HN 0.678 nan 8.240 nan 0.000 0.503 37 S N 4.695 120.419 115.700 0.039 0.000 2.564 37 S HA 0.818 5.288 4.470 -0.000 0.000 0.274 37 S C -0.637 173.998 174.600 0.058 0.000 1.124 37 S CA -0.979 57.253 58.200 0.053 0.000 0.869 37 S CB 1.235 64.466 63.200 0.053 0.000 1.105 37 S HN 1.026 nan 8.310 nan 0.000 0.472 38 I N -2.144 118.472 120.570 0.076 0.000 3.279 38 I HA 1.003 5.173 4.170 -0.000 0.000 0.315 38 I C -0.374 175.794 176.117 0.084 0.000 1.187 38 I CA -1.257 60.080 61.300 0.061 0.000 0.953 38 I CB 1.903 39.927 38.000 0.040 0.000 1.279 38 I HN 0.925 nan 8.210 nan 0.000 0.465 39 G N 2.528 111.336 108.800 0.014 0.000 2.740 39 G HA2 0.723 4.683 3.960 -0.000 0.000 0.296 39 G HA3 0.723 4.683 3.960 -0.000 0.000 0.296 39 G C -1.497 173.332 174.900 -0.117 0.000 1.439 39 G CA -0.559 44.496 45.100 -0.076 0.000 1.066 39 G HN 0.597 nan 8.290 nan 0.000 0.527 40 I N 1.458 121.915 120.570 -0.189 0.000 2.466 40 I HA 0.373 4.543 4.170 -0.000 0.000 0.289 40 I C -0.085 175.936 176.117 -0.160 0.000 1.026 40 I CA -0.848 60.378 61.300 -0.123 0.000 1.078 40 I CB 2.519 40.472 38.000 -0.079 0.000 1.249 40 I HN 0.333 nan 8.210 nan 0.000 0.429 41 K N 6.863 127.196 120.400 -0.111 0.000 2.267 41 K HA 0.438 4.758 4.320 -0.000 0.000 0.282 41 K C -0.234 176.318 176.600 -0.079 0.000 1.078 41 K CA -0.514 55.707 56.287 -0.110 0.000 0.903 41 K CB 0.775 33.218 32.500 -0.094 0.000 1.111 41 K HN 0.867 nan 8.250 nan 0.000 0.475 42 C N 1.696 120.951 119.300 -0.074 0.000 2.478 42 C HA 0.297 4.757 4.460 -0.000 0.000 0.379 42 C C 1.721 176.678 174.990 -0.055 0.000 1.470 42 C CA -0.502 58.487 59.018 -0.049 0.000 2.066 42 C CB -0.050 27.676 27.740 -0.024 0.000 2.001 42 C HN 1.012 nan 8.230 nan 0.000 0.550 43 N N 0.442 119.115 118.700 -0.045 0.000 2.520 43 N HA -0.125 4.615 4.740 -0.000 0.000 0.185 43 N C 0.241 175.718 175.510 -0.055 0.000 1.068 43 N CA 1.322 54.343 53.050 -0.048 0.000 0.911 43 N CB -0.306 38.159 38.487 -0.037 0.000 0.961 43 N HN 0.916 nan 8.380 nan 0.000 0.446 44 D N -1.423 118.943 120.400 -0.057 0.000 2.740 44 D HA 0.249 4.889 4.640 -0.000 0.000 0.305 44 D C 0.245 176.505 176.300 -0.067 0.000 1.583 44 D CA -0.368 53.596 54.000 -0.061 0.000 0.790 44 D CB 0.349 41.113 40.800 -0.060 0.000 1.187 44 D HN 0.281 nan 8.370 nan 0.000 0.447 45 G N -0.598 108.163 108.800 -0.065 0.000 2.335 45 G HA2 0.526 4.486 3.960 -0.000 0.000 0.291 45 G HA3 0.526 4.486 3.960 -0.000 0.000 0.291 45 G C -1.666 173.193 174.900 -0.068 0.000 1.261 45 G CA -0.068 44.998 45.100 -0.057 0.000 0.871 45 G HN 0.728 nan 8.290 nan 0.000 0.491 46 V N -2.873 116.993 119.914 -0.080 0.000 3.049 46 V HA 0.906 5.026 4.120 -0.000 0.000 0.309 46 V C -0.779 175.136 176.094 -0.298 0.000 1.148 46 V CA -1.053 61.111 62.300 -0.228 0.000 0.990 46 V CB 1.456 33.090 31.823 -0.315 0.000 1.039 46 V HN 1.031 nan 8.190 nan 0.000 0.430 47 V N 3.060 122.722 119.914 -0.421 0.000 2.604 47 V HA 0.665 4.785 4.120 -0.000 0.000 0.305 47 V C -0.902 174.875 176.094 -0.528 0.000 1.043 47 V CA -0.246 61.884 62.300 -0.284 0.000 0.888 47 V CB 1.645 33.420 31.823 -0.079 0.000 0.995 47 V HN 0.795 nan 8.190 nan 0.000 0.429 48 F N 2.500 122.485 119.950 0.058 0.000 2.508 48 F HA 0.883 5.410 4.527 -0.000 0.000 0.325 48 F C 0.353 176.170 175.800 0.028 0.000 1.090 48 F CA -0.543 57.482 58.000 0.042 0.000 0.945 48 F CB 2.162 41.196 39.000 0.057 0.000 1.156 48 F HN 0.608 nan 8.300 nan 0.000 0.463 49 A N 1.898 124.838 122.820 0.200 0.000 2.549 49 A HA 0.853 5.173 4.320 -0.000 0.000 0.297 49 A C -1.902 175.755 177.584 0.122 0.000 1.061 49 A CA -0.810 51.310 52.037 0.138 0.000 0.690 49 A CB 1.982 21.042 19.000 0.100 0.000 1.287 49 A HN 0.766 nan 8.150 nan 0.000 0.402 50 V N 0.565 120.545 119.914 0.110 0.000 3.147 50 V HA 0.599 4.719 4.120 -0.000 0.000 0.306 50 V C -0.879 175.271 176.094 0.094 0.000 1.209 50 V CA -0.542 61.807 62.300 0.082 0.000 1.023 50 V CB 1.991 33.848 31.823 0.056 0.000 1.059 50 V HN 1.069 nan 8.190 nan 0.000 0.435 51 E N 3.473 123.712 120.200 0.066 0.000 2.200 51 E HA 0.409 4.759 4.350 -0.000 0.000 0.283 51 E C -0.941 175.724 176.600 0.108 0.000 1.015 51 E CA -0.524 55.923 56.400 0.079 0.000 0.819 51 E CB 0.998 30.673 29.700 -0.041 0.000 1.081 51 E HN 0.564 nan 8.360 nan 0.000 0.397 52 K N 5.394 125.893 120.400 0.166 0.000 2.473 52 K HA 0.297 4.617 4.320 -0.000 0.000 0.246 52 K C -0.488 176.190 176.600 0.130 0.000 1.011 52 K CA -0.443 55.910 56.287 0.110 0.000 0.984 52 K CB 0.931 33.471 32.500 0.068 0.000 1.250 52 K HN 0.496 nan 8.250 nan 0.000 0.454 53 L N 3.898 125.195 121.223 0.123 0.000 2.490 53 L HA 0.119 4.459 4.340 -0.000 0.000 0.274 53 L C 0.443 177.367 176.870 0.090 0.000 1.201 53 L CA 0.103 55.024 54.840 0.135 0.000 0.869 53 L CB 0.268 42.395 42.059 0.114 0.000 1.123 53 L HN 0.494 nan 8.230 nan 0.000 0.484 54 I N 3.178 123.800 120.570 0.087 0.000 2.268 54 I HA 0.019 4.189 4.170 -0.000 0.000 0.290 54 I C 1.291 177.437 176.117 0.049 0.000 1.125 54 I CA -0.110 61.219 61.300 0.047 0.000 1.236 54 I CB 0.743 38.757 38.000 0.024 0.000 1.469 54 I HN 0.712 nan 8.210 nan 0.000 0.512 55 T N 2.148 116.728 114.554 0.044 0.000 2.822 55 T HA -0.130 4.220 4.350 -0.000 0.000 0.270 55 T C 0.801 175.519 174.700 0.030 0.000 1.064 55 T CA 1.492 63.615 62.100 0.038 0.000 1.131 55 T CB -0.100 68.788 68.868 0.033 0.000 0.858 55 T HN 0.707 nan 8.240 nan 0.000 0.483 56 S N -1.400 114.315 115.700 0.024 0.000 2.611 56 S HA 0.325 4.795 4.470 -0.000 0.000 0.270 56 S C -0.051 174.555 174.600 0.011 0.000 1.131 56 S CA -0.939 57.272 58.200 0.018 0.000 0.826 56 S CB 1.082 64.291 63.200 0.015 0.000 1.095 56 S HN -0.179 nan 8.310 nan 0.000 0.461 57 K N 1.052 121.457 120.400 0.008 0.000 2.360 57 K HA 0.076 4.396 4.320 -0.000 0.000 0.201 57 K C 1.711 178.312 176.600 0.000 0.000 1.046 57 K CA 1.018 57.306 56.287 0.002 0.000 0.945 57 K CB -0.775 31.726 32.500 0.002 0.000 0.750 57 K HN 0.653 nan 8.250 nan 0.000 0.464 58 L N 0.523 121.748 121.223 0.003 0.000 2.191 58 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 58 L C 0.444 177.315 176.870 0.001 0.000 1.103 58 L CA 0.133 54.974 54.840 0.003 0.000 0.769 58 L CB -0.340 41.722 42.059 0.005 0.000 0.908 58 L HN -0.002 nan 8.230 nan 0.000 0.438 59 L N 0.431 121.655 121.223 0.002 0.000 2.477 59 L HA 0.034 4.374 4.340 -0.000 0.000 0.272 59 L C 0.125 176.991 176.870 -0.006 0.000 1.157 59 L CA 0.451 55.291 54.840 0.001 0.000 0.889 59 L CB 0.501 42.563 42.059 0.004 0.000 1.158 59 L HN -0.227 nan 8.230 nan 0.000 0.473 60 V N 6.716 126.626 119.914 -0.008 0.000 2.493 60 V HA 0.064 4.184 4.120 -0.000 0.000 0.292 60 V C -1.778 174.305 176.094 -0.019 0.000 1.016 60 V CA -1.192 61.100 62.300 -0.013 0.000 1.097 60 V CB 0.074 31.889 31.823 -0.014 0.000 0.947 60 V HN 0.672 nan 8.190 nan 0.000 0.479 61 P HA 0.089 nan 4.420 nan 0.000 0.265 61 P C 0.272 177.550 177.300 -0.037 0.000 1.193 61 P CA 0.196 63.276 63.100 -0.033 0.000 0.765 61 P CB 0.299 31.977 31.700 -0.036 0.000 0.823 62 Q N 0.483 120.258 119.800 -0.042 0.000 2.362 62 Q HA -0.225 4.115 4.340 -0.000 0.000 0.220 62 Q C 0.775 176.740 176.000 -0.058 0.000 0.713 62 Q CA 1.204 56.977 55.803 -0.051 0.000 1.345 62 Q CB -1.495 27.212 28.738 -0.051 0.000 1.570 62 Q HN 0.557 nan 8.270 nan 0.000 0.701 63 K N 0.348 120.722 120.400 -0.044 0.000 2.308 63 K HA 0.156 4.476 4.320 -0.000 0.000 0.197 63 K C 0.633 177.211 176.600 -0.037 0.000 1.049 63 K CA 0.218 56.480 56.287 -0.043 0.000 0.991 63 K CB 0.373 32.856 32.500 -0.029 0.000 0.836 63 K HN 0.230 nan 8.250 nan 0.000 0.500 64 N N 2.269 120.955 118.700 -0.023 0.000 3.322 64 N HA 0.068 4.808 4.740 -0.000 0.000 0.290 64 N C -0.594 174.911 175.510 -0.008 0.000 1.297 64 N CA -0.041 53.004 53.050 -0.008 0.000 1.167 64 N CB 0.899 39.390 38.487 0.008 0.000 1.434 64 N HN -0.201 nan 8.380 nan 0.000 0.526 65 V N 1.664 121.557 119.914 -0.035 0.000 2.584 65 V HA -0.127 3.993 4.120 -0.000 0.000 0.303 65 V C 1.559 177.667 176.094 0.023 0.000 1.035 65 V CA 0.700 62.978 62.300 -0.036 0.000 1.172 65 V CB 0.426 32.167 31.823 -0.136 0.000 0.896 65 V HN 0.394 nan 8.190 nan 0.000 0.486 66 K N 3.950 124.377 120.400 0.045 0.000 2.141 66 K HA 0.267 4.587 4.320 -0.000 0.000 0.202 66 K C 0.634 177.214 176.600 -0.034 0.000 1.045 66 K CA 0.368 56.651 56.287 -0.007 0.000 0.971 66 K CB 0.162 32.637 32.500 -0.041 0.000 0.795 66 K HN 0.506 nan 8.250 nan 0.000 0.459 67 I N 2.676 123.303 120.570 0.095 0.000 2.710 67 I HA -0.117 4.053 4.170 -0.000 0.000 0.286 67 I C 0.124 176.334 176.117 0.155 0.000 1.181 67 I CA 0.654 61.999 61.300 0.075 0.000 1.430 67 I CB 0.347 38.440 38.000 0.154 0.000 1.367 67 I HN 0.208 nan 8.210 nan 0.000 0.577 68 Q N 4.373 124.153 119.800 -0.035 0.000 2.394 68 Q HA 0.556 4.896 4.340 -0.000 0.000 0.273 68 Q C -1.147 174.699 176.000 -0.257 0.000 1.089 68 Q CA -0.776 55.016 55.803 -0.019 0.000 0.812 68 Q CB 3.341 32.102 28.738 0.039 0.000 1.353 68 Q HN 0.492 nan 8.270 nan 0.000 0.438 69 V N 2.360 122.128 119.914 -0.243 0.000 2.532 69 V HA 0.522 4.642 4.120 -0.000 0.000 0.295 69 V C -0.964 174.967 176.094 -0.272 0.000 1.041 69 V CA -0.404 61.628 62.300 -0.446 0.000 0.926 69 V CB 1.718 33.365 31.823 -0.294 0.000 0.992 69 V HN 0.551 nan 8.190 nan 0.000 0.457 70 V N 6.775 126.473 119.914 -0.361 0.000 2.448 70 V HA 0.457 4.577 4.120 -0.000 0.000 0.295 70 V C 0.416 176.318 176.094 -0.321 0.000 1.025 70 V CA 0.052 62.153 62.300 -0.332 0.000 0.859 70 V CB 1.103 32.617 31.823 -0.515 0.000 0.988 70 V HN 1.189 nan 8.190 nan 0.000 0.431 71 D N 3.208 123.508 120.400 -0.168 0.000 3.528 71 D HA -0.258 4.382 4.640 -0.000 0.000 0.163 71 D C 0.992 177.290 176.300 -0.004 0.000 1.069 71 D CA 2.058 56.029 54.000 -0.048 0.000 1.082 71 D CB 0.030 40.847 40.800 0.028 0.000 0.538 71 D HN 0.652 nan 8.370 nan 0.000 0.579 72 R N -0.984 119.586 120.500 0.116 0.000 2.469 72 R HA 0.103 4.443 4.340 -0.000 0.000 0.250 72 R C 1.249 177.648 176.300 0.165 0.000 0.909 72 R CA 0.554 56.723 56.100 0.115 0.000 1.050 72 R CB 0.244 30.603 30.300 0.099 0.000 1.256 72 R HN 0.441 nan 8.270 nan 0.000 0.550 73 H N -1.221 117.824 119.070 -0.042 0.000 2.893 73 H HA 0.352 4.908 4.556 -0.000 0.000 0.270 73 H C 0.101 175.421 175.328 -0.014 0.000 1.095 73 H CA -0.247 55.797 56.048 -0.007 0.000 1.186 73 H CB 0.431 30.183 29.762 -0.017 0.000 1.562 73 H HN -0.007 nan 8.280 nan 0.000 0.536 74 I N 1.281 121.568 120.570 -0.473 0.000 2.509 74 I HA 0.507 4.677 4.170 -0.000 0.000 0.293 74 I C 0.161 175.985 176.117 -0.489 0.000 1.020 74 I CA -1.085 59.925 61.300 -0.482 0.000 1.088 74 I CB 2.390 39.884 38.000 -0.843 0.000 1.267 74 I HN 0.205 nan 8.210 nan 0.000 0.430 75 G N 4.285 112.846 108.800 -0.398 0.000 2.416 75 G HA2 0.616 4.576 3.960 -0.000 0.000 0.329 75 G HA3 0.616 4.576 3.960 -0.000 0.000 0.329 75 G C -1.387 173.041 174.900 -0.788 0.000 1.173 75 G CA -0.264 44.344 45.100 -0.819 0.000 0.929 75 G HN 0.642 nan 8.290 nan 0.000 0.475 76 C N 0.952 119.892 119.300 -0.599 0.000 2.535 76 C HA 0.770 5.230 4.460 -0.000 0.000 0.319 76 C C -0.235 174.605 174.990 -0.251 0.000 1.171 76 C CA -0.664 58.197 59.018 -0.263 0.000 1.394 76 C CB 0.807 28.526 27.740 -0.035 0.000 1.990 76 C HN 0.648 nan 8.230 nan 0.000 0.466 77 V N 4.639 124.463 119.914 -0.150 0.000 2.971 77 V HA 0.898 5.018 4.120 -0.000 0.000 0.309 77 V C -1.779 174.270 176.094 -0.075 0.000 1.130 77 V CA -0.335 61.822 62.300 -0.238 0.000 0.964 77 V CB 2.241 34.015 31.823 -0.082 0.000 1.029 77 V HN 0.927 nan 8.190 nan 0.000 0.427 78 Y N 1.651 121.994 120.300 0.071 0.000 2.638 78 Y HA 0.870 5.420 4.550 -0.000 0.000 0.335 78 Y C -0.606 175.337 175.900 0.073 0.000 1.155 78 Y CA -1.237 56.907 58.100 0.074 0.000 1.046 78 Y CB 1.469 39.967 38.460 0.064 0.000 1.303 78 Y HN 0.411 nan 8.280 nan 0.000 0.460 79 S N 0.368 116.237 115.700 0.281 0.000 2.526 79 S HA 0.886 5.356 4.470 -0.000 0.000 0.293 79 S C 0.144 174.862 174.600 0.197 0.000 1.092 79 S CA -0.137 58.180 58.200 0.195 0.000 0.980 79 S CB 1.373 64.646 63.200 0.121 0.000 1.048 79 S HN 1.671 nan 8.310 nan 0.000 0.483 80 G N 1.410 110.311 108.800 0.168 0.000 2.250 80 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.189 80 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.189 80 G C -1.429 173.550 174.900 0.132 0.000 1.298 80 G CA -1.075 44.105 45.100 0.133 0.000 1.246 80 G HN 0.676 nan 8.290 nan 0.000 0.513 81 L N 2.727 124.014 121.223 0.105 0.000 2.536 81 L HA 0.176 4.516 4.340 -0.000 0.000 0.282 81 L C 2.050 178.983 176.870 0.103 0.000 1.147 81 L CA -0.827 54.064 54.840 0.085 0.000 0.936 81 L CB 0.080 42.169 42.059 0.050 0.000 1.279 81 L HN 0.411 nan 8.230 nan 0.000 0.461 82 I N 3.991 124.653 120.570 0.155 0.000 2.113 82 I HA -0.196 3.974 4.170 -0.000 0.000 0.242 82 I C 0.009 176.208 176.117 0.138 0.000 1.064 82 I CA 1.622 63.065 61.300 0.238 0.000 1.320 82 I CB -2.130 35.999 38.000 0.216 0.000 1.028 82 I HN 0.444 nan 8.210 nan 0.000 0.406 83 P HA -0.141 nan 4.420 nan 0.000 0.216 83 P C 1.166 178.495 177.300 0.049 0.000 1.150 83 P CA 1.558 64.694 63.100 0.060 0.000 0.843 83 P CB -0.009 31.710 31.700 0.033 0.000 0.787 84 D N -1.187 119.232 120.400 0.032 0.000 2.144 84 D HA -0.091 4.549 4.640 -0.000 0.000 0.199 84 D C 2.222 178.546 176.300 0.039 0.000 0.984 84 D CA 1.559 55.610 54.000 0.085 0.000 0.834 84 D CB -1.087 39.758 40.800 0.074 0.000 0.955 84 D HN 0.123 nan 8.370 nan 0.000 0.465 85 G N 0.410 109.023 108.800 -0.312 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 1.687 176.217 174.900 -0.617 0.000 1.171 85 G CA 0.380 44.801 45.100 -1.132 0.000 0.775 85 G HN 0.202 nan 8.290 nan 0.000 0.543 86 R N -0.699 119.714 120.500 -0.145 0.000 2.091 86 R HA -0.120 4.220 4.340 -0.000 0.000 0.238 86 R C 2.362 178.714 176.300 0.087 0.000 1.136 86 R CA 1.457 57.600 56.100 0.073 0.000 0.959 86 R CB -0.571 29.808 30.300 0.132 0.000 0.856 86 R HN 0.503 nan 8.270 nan 0.000 0.437 87 H N 1.035 120.119 119.070 0.024 0.000 2.319 87 H HA -0.159 4.397 4.556 -0.000 0.000 0.297 87 H C 1.813 177.211 175.328 0.117 0.000 1.097 87 H CA 1.779 57.889 56.048 0.104 0.000 1.285 87 H CB -0.305 29.556 29.762 0.166 0.000 1.368 87 H HN 0.086 nan 8.280 nan 0.000 0.495 88 L N -0.170 121.018 121.223 -0.059 0.000 2.083 88 L HA -0.082 4.258 4.340 -0.000 0.000 0.209 88 L C 2.358 179.071 176.870 -0.262 0.000 1.083 88 L CA 1.212 55.871 54.840 -0.300 0.000 0.752 88 L CB -0.649 41.109 42.059 -0.502 0.000 0.899 88 L HN 0.230 nan 8.230 nan 0.000 0.433 89 V N -0.176 119.652 119.914 -0.142 0.000 2.548 89 V HA -0.256 3.864 4.120 -0.000 0.000 0.249 89 V C 2.172 178.226 176.094 -0.066 0.000 1.055 89 V CA 1.954 64.214 62.300 -0.066 0.000 1.065 89 V CB -0.863 30.983 31.823 0.039 0.000 0.681 89 V HN 0.554 nan 8.190 nan 0.000 0.462 90 N N 0.072 118.742 118.700 -0.050 0.000 2.120 90 N HA -0.231 4.509 4.740 -0.000 0.000 0.188 90 N C 2.024 177.465 175.510 -0.114 0.000 1.024 90 N CA 1.181 54.210 53.050 -0.035 0.000 0.852 90 N CB -0.148 38.363 38.487 0.041 0.000 1.003 90 N HN 0.254 nan 8.380 nan 0.000 0.424 91 R N 1.027 121.382 120.500 -0.242 0.000 2.092 91 R HA -0.010 4.330 4.340 -0.000 0.000 0.231 91 R C 2.077 178.185 176.300 -0.320 0.000 1.119 91 R CA 1.490 57.339 56.100 -0.418 0.000 0.970 91 R CB -0.907 28.845 30.300 -0.914 0.000 0.864 91 R HN 0.213 nan 8.270 nan 0.000 0.440 92 G N 0.068 108.727 108.800 -0.236 0.000 2.418 92 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 92 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 92 G C 1.405 176.347 174.900 0.071 0.000 1.158 92 G CA 0.739 45.822 45.100 -0.027 0.000 0.771 92 G HN 0.342 nan 8.290 nan 0.000 0.545 93 R N 0.479 120.969 120.500 -0.017 0.000 2.081 93 R HA -0.030 4.310 4.340 -0.000 0.000 0.235 93 R C 2.580 178.869 176.300 -0.019 0.000 1.131 93 R CA 1.546 57.630 56.100 -0.028 0.000 0.960 93 R CB -0.281 29.999 30.300 -0.034 0.000 0.856 93 R HN 0.481 nan 8.270 nan 0.000 0.436 94 E N 0.277 120.451 120.200 -0.042 0.000 2.077 94 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 94 E C 1.913 178.500 176.600 -0.020 0.000 0.989 94 E CA 1.007 57.385 56.400 -0.038 0.000 0.800 94 E CB -0.006 29.654 29.700 -0.066 0.000 0.746 94 E HN 0.205 nan 8.360 nan 0.000 0.452 95 E N 0.920 121.095 120.200 -0.041 0.000 2.058 95 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 95 E C 1.878 178.535 176.600 0.096 0.000 0.997 95 E CA 1.459 57.856 56.400 -0.005 0.000 0.801 95 E CB -0.213 29.437 29.700 -0.083 0.000 0.746 95 E HN 0.266 nan 8.360 nan 0.000 0.450 96 A N 0.338 123.218 122.820 0.101 0.000 1.930 96 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 96 A C 2.366 180.027 177.584 0.128 0.000 1.175 96 A CA 1.791 53.892 52.037 0.106 0.000 0.627 96 A CB -0.802 18.192 19.000 -0.009 0.000 0.815 96 A HN 0.341 nan 8.150 nan 0.000 0.443 97 A N -0.202 122.661 122.820 0.071 0.000 1.902 97 A HA -0.100 4.219 4.320 -0.000 0.000 0.217 97 A C 2.522 180.140 177.584 0.056 0.000 1.181 97 A CA 2.234 54.304 52.037 0.055 0.000 0.623 97 A CB -0.931 18.081 19.000 0.021 0.000 0.818 97 A HN 0.802 nan 8.150 nan 0.000 0.443 98 S N -1.445 114.288 115.700 0.055 0.000 2.383 98 S HA -0.168 4.302 4.470 -0.000 0.000 0.227 98 S C 1.838 176.448 174.600 0.016 0.000 1.026 98 S CA 1.544 59.753 58.200 0.016 0.000 0.981 98 S CB -0.570 62.639 63.200 0.014 0.000 0.818 98 S HN 0.537 nan 8.310 nan 0.000 0.472 99 F N 2.275 122.220 119.950 -0.009 0.000 2.113 99 F HA 0.089 4.616 4.527 -0.000 0.000 0.297 99 F C 2.380 178.200 175.800 0.033 0.000 1.103 99 F CA 1.949 59.985 58.000 0.059 0.000 1.248 99 F CB -0.423 38.677 39.000 0.166 0.000 0.999 99 F HN 0.198 nan 8.300 nan 0.000 0.475 100 K N 0.680 121.249 120.400 0.283 0.000 2.057 100 K HA -0.249 4.071 4.320 -0.000 0.000 0.206 100 K C 2.339 178.936 176.600 -0.004 0.000 1.050 100 K CA 1.613 58.002 56.287 0.171 0.000 0.935 100 K CB -0.305 32.285 32.500 0.151 0.000 0.715 100 K HN 0.245 nan 8.250 nan 0.000 0.439 101 K N 0.434 120.808 120.400 -0.044 0.000 2.074 101 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 101 K C 2.076 178.572 176.600 -0.174 0.000 1.048 101 K CA 1.504 57.738 56.287 -0.089 0.000 0.926 101 K CB -0.078 32.374 32.500 -0.080 0.000 0.713 101 K HN 0.147 nan 8.250 nan 0.000 0.444 102 L N -0.402 120.615 121.223 -0.344 0.000 2.168 102 L HA 0.026 4.366 4.340 -0.000 0.000 0.203 102 L C 1.211 177.784 176.870 -0.496 0.000 1.078 102 L CA 1.321 55.852 54.840 -0.515 0.000 0.780 102 L CB -0.074 41.475 42.059 -0.850 0.000 0.939 102 L HN 0.158 nan 8.230 nan 0.000 0.451 103 Y N -0.880 119.255 120.300 -0.275 0.000 2.457 103 Y HA 0.207 4.757 4.550 -0.000 0.000 0.263 103 Y C 1.802 177.627 175.900 -0.126 0.000 1.164 103 Y CA -0.003 57.931 58.100 -0.275 0.000 1.274 103 Y CB -0.061 38.047 38.460 -0.586 0.000 1.097 103 Y HN 0.154 nan 8.280 nan 0.000 0.523 104 K N -0.077 120.335 120.400 0.021 0.000 5.503 104 K HA -0.272 4.048 4.320 -0.000 0.000 0.447 104 K C 0.543 177.194 176.600 0.086 0.000 0.396 104 K CA 2.031 58.342 56.287 0.041 0.000 1.904 104 K CB -1.823 30.695 32.500 0.031 0.000 0.786 104 K HN 0.325 nan 8.250 nan 0.000 0.639 105 T N 3.207 117.843 114.554 0.137 0.000 2.901 105 T HA 0.352 4.702 4.350 -0.000 0.000 0.301 105 T C -2.488 172.348 174.700 0.226 0.000 1.012 105 T CA -1.397 60.795 62.100 0.154 0.000 1.135 105 T CB 0.665 69.634 68.868 0.167 0.000 0.936 105 T HN 0.247 nan 8.240 nan 0.000 0.539 106 P HA 0.098 nan 4.420 nan 0.000 0.267 106 P C 0.309 177.631 177.300 0.036 0.000 1.200 106 P CA -0.295 62.803 63.100 -0.003 0.000 0.772 106 P CB 0.344 31.845 31.700 -0.333 0.000 0.855 107 I N 4.332 124.922 120.570 0.034 0.000 2.741 107 I HA 0.010 4.180 4.170 -0.000 0.000 0.288 107 I C -1.980 174.050 176.117 -0.145 0.000 1.192 107 I CA -1.837 59.240 61.300 -0.372 0.000 1.426 107 I CB 0.310 38.016 38.000 -0.490 0.000 1.367 107 I HN 0.218 nan 8.210 nan 0.000 0.563 108 P HA -0.009 nan 4.420 nan 0.000 0.268 108 P C 0.798 178.048 177.300 -0.084 0.000 1.205 108 P CA -0.270 62.773 63.100 -0.095 0.000 0.771 108 P CB 0.455 32.094 31.700 -0.101 0.000 0.858 109 I N 4.345 124.890 120.570 -0.042 0.000 2.194 109 I HA -0.162 4.008 4.170 -0.000 0.000 0.246 109 I C -0.772 175.335 176.117 -0.016 0.000 1.093 109 I CA 1.945 63.270 61.300 0.040 0.000 1.355 109 I CB -2.906 35.177 38.000 0.139 0.000 1.046 109 I HN 0.365 nan 8.210 nan 0.000 0.413 110 P HA -0.098 nan 4.420 nan 0.000 0.216 110 P C 1.755 178.965 177.300 -0.149 0.000 1.150 110 P CA 2.026 65.066 63.100 -0.101 0.000 0.837 110 P CB 0.036 31.726 31.700 -0.016 0.000 0.786 111 A N -1.373 121.367 122.820 -0.132 0.000 1.930 111 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 111 A C 2.064 179.541 177.584 -0.178 0.000 1.175 111 A CA 1.117 53.065 52.037 -0.148 0.000 0.627 111 A CB -1.774 17.084 19.000 -0.237 0.000 0.815 111 A HN 0.132 nan 8.150 nan 0.000 0.443 112 F N 1.223 120.978 119.950 -0.325 0.000 2.134 112 F HA -0.060 4.467 4.527 -0.000 0.000 0.299 112 F C 2.476 178.029 175.800 -0.412 0.000 1.097 112 F CA 0.956 58.753 58.000 -0.338 0.000 1.264 112 F CB -0.593 38.233 39.000 -0.290 0.000 1.001 112 F HN 0.251 nan 8.300 nan 0.000 0.479 113 A N -0.102 122.428 122.820 -0.483 0.000 1.865 113 A HA -0.298 4.022 4.320 -0.000 0.000 0.217 113 A C 1.976 178.997 177.584 -0.937 0.000 1.191 113 A CA 2.234 53.787 52.037 -0.808 0.000 0.623 113 A CB -1.385 16.870 19.000 -1.242 0.000 0.826 113 A HN 0.479 nan 8.150 nan 0.000 0.444 114 D N -1.357 118.705 120.400 -0.563 0.000 2.219 114 D HA -0.116 4.524 4.640 -0.000 0.000 0.205 114 D C 2.165 178.317 176.300 -0.247 0.000 0.970 114 D CA 0.783 54.643 54.000 -0.233 0.000 0.851 114 D CB 0.007 40.799 40.800 -0.014 0.000 0.943 114 D HN 0.173 nan 8.370 nan 0.000 0.488 115 R N -0.076 120.210 120.500 -0.355 0.000 2.073 115 R HA -0.036 4.304 4.340 -0.000 0.000 0.234 115 R C 2.427 178.481 176.300 -0.410 0.000 1.134 115 R CA 0.609 56.519 56.100 -0.318 0.000 0.952 115 R CB -0.917 29.189 30.300 -0.324 0.000 0.850 115 R HN 0.356 nan 8.270 nan 0.000 0.433 116 L N -0.591 120.211 121.223 -0.701 0.000 2.093 116 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 116 L C 2.498 179.151 176.870 -0.361 0.000 1.085 116 L CA 1.460 55.910 54.840 -0.650 0.000 0.755 116 L CB -1.022 40.438 42.059 -0.997 0.000 0.904 116 L HN 0.302 nan 8.230 nan 0.000 0.435 117 G N -0.603 108.005 108.800 -0.320 0.000 2.446 117 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 117 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 117 G C 1.501 176.404 174.900 0.005 0.000 1.168 117 G CA 0.284 45.361 45.100 -0.038 0.000 0.771 117 G HN 0.296 nan 8.290 nan 0.000 0.551 118 Q N -0.610 119.193 119.800 0.004 0.000 2.124 118 Q HA -0.119 4.220 4.340 -0.000 0.000 0.202 118 Q C 2.214 178.269 176.000 0.092 0.000 0.977 118 Q CA 1.095 56.922 55.803 0.041 0.000 0.850 118 Q CB -0.478 28.285 28.738 0.040 0.000 0.901 118 Q HN 0.658 nan 8.270 nan 0.000 0.429 119 Y N 1.225 121.480 120.300 -0.076 0.000 2.163 119 Y HA -0.179 4.371 4.550 -0.000 0.000 0.288 119 Y C 2.238 178.170 175.900 0.054 0.000 1.136 119 Y CA 0.989 59.077 58.100 -0.020 0.000 1.147 119 Y CB -0.240 38.124 38.460 -0.159 0.000 0.987 119 Y HN -0.169 nan 8.280 nan 0.000 0.509 120 V N 0.843 120.687 119.914 -0.116 0.000 2.427 120 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 120 V C 2.458 178.562 176.094 0.017 0.000 1.051 120 V CA 2.138 64.326 62.300 -0.187 0.000 1.048 120 V CB -0.655 31.010 31.823 -0.264 0.000 0.666 120 V HN 0.442 nan 8.190 nan 0.000 0.456 121 Q N 0.385 120.191 119.800 0.010 0.000 2.119 121 Q HA -0.173 4.167 4.340 -0.000 0.000 0.201 121 Q C 2.263 178.265 176.000 0.004 0.000 0.972 121 Q CA 1.916 57.721 55.803 0.003 0.000 0.847 121 Q CB -0.247 28.484 28.738 -0.012 0.000 0.903 121 Q HN 0.603 nan 8.270 nan 0.000 0.433 122 A N 0.112 122.962 122.820 0.050 0.000 1.978 122 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 122 A C 1.148 178.715 177.584 -0.028 0.000 1.170 122 A CA 1.550 53.601 52.037 0.023 0.000 0.636 122 A CB -0.784 18.280 19.000 0.107 0.000 0.810 122 A HN 0.472 nan 8.150 nan 0.000 0.448 123 H N -0.365 118.674 119.070 -0.051 0.000 2.566 123 H HA 0.155 4.711 4.556 -0.000 0.000 0.280 123 H C 1.366 176.656 175.328 -0.062 0.000 1.042 123 H CA 1.187 57.218 56.048 -0.028 0.000 1.168 123 H CB -0.075 29.688 29.762 0.001 0.000 1.340 123 H HN 0.602 nan 8.280 nan 0.000 0.597 124 T N -3.675 110.848 114.554 -0.052 0.000 3.111 124 T HA 0.181 4.531 4.350 -0.000 0.000 0.284 124 T C 1.183 175.735 174.700 -0.247 0.000 0.983 124 T CA -0.171 61.859 62.100 -0.117 0.000 0.900 124 T CB -0.156 68.652 68.868 -0.099 0.000 1.132 124 T HN 0.224 nan 8.240 nan 0.000 0.531 125 L N -0.232 120.751 121.223 -0.401 0.000 2.554 125 L HA 0.455 4.795 4.340 -0.000 0.000 0.225 125 L C -0.449 175.933 176.870 -0.813 0.000 1.104 125 L CA -0.019 54.403 54.840 -0.697 0.000 0.866 125 L CB 0.191 41.624 42.059 -1.042 0.000 1.047 125 L HN 0.282 nan 8.230 nan 0.000 0.468 126 Y N -1.597 118.648 120.300 -0.092 0.000 2.553 126 Y HA 0.183 4.733 4.550 -0.000 0.000 0.347 126 Y C 0.827 176.681 175.900 -0.077 0.000 1.019 126 Y CA -1.519 56.532 58.100 -0.081 0.000 1.032 126 Y CB 0.697 39.103 38.460 -0.091 0.000 1.284 126 Y HN -0.048 nan 8.280 nan 0.000 0.466 127 N N -1.107 117.655 118.700 0.103 0.000 2.412 127 N HA -0.066 4.674 4.740 -0.000 0.000 0.184 127 N C 0.695 176.224 175.510 0.030 0.000 1.101 127 N CA 0.705 53.778 53.050 0.040 0.000 0.881 127 N CB 0.124 38.626 38.487 0.024 0.000 0.969 127 N HN 0.506 nan 8.380 nan 0.000 0.459 128 S N -0.056 115.669 115.700 0.041 0.000 2.603 128 S HA 0.090 4.560 4.470 -0.000 0.000 0.220 128 S C 0.754 175.340 174.600 -0.023 0.000 0.967 128 S CA -0.086 58.108 58.200 -0.009 0.000 0.920 128 S CB -0.417 62.752 63.200 -0.051 0.000 0.773 128 S HN 0.296 nan 8.310 nan 0.000 0.529 129 V N -1.304 118.609 119.914 -0.003 0.000 3.102 129 V HA 0.719 4.839 4.120 -0.000 0.000 0.312 129 V C -0.597 175.490 176.094 -0.011 0.000 1.135 129 V CA -1.579 60.704 62.300 -0.029 0.000 1.022 129 V CB 1.819 33.586 31.823 -0.093 0.000 1.056 129 V HN 0.331 nan 8.190 nan 0.000 0.436 130 R N 1.780 122.269 120.500 -0.019 0.000 2.589 130 R HA 0.692 5.032 4.340 -0.000 0.000 0.293 130 R C -2.824 173.453 176.300 -0.038 0.000 0.963 130 R CA -1.795 54.289 56.100 -0.028 0.000 0.905 130 R CB 2.086 32.355 30.300 -0.050 0.000 1.144 130 R HN 0.622 nan 8.270 nan 0.000 0.459 131 P HA 0.046 nan 4.420 nan 0.000 0.272 131 P C -0.918 176.341 177.300 -0.068 0.000 1.230 131 P CA -0.062 63.050 63.100 0.020 0.000 0.788 131 P CB 0.314 32.038 31.700 0.041 0.000 0.949 132 F N 0.273 120.181 119.950 -0.070 0.000 2.529 132 F HA 0.271 4.798 4.527 -0.000 0.000 0.365 132 F C 1.816 177.595 175.800 -0.035 0.000 1.102 132 F CA 0.752 58.698 58.000 -0.089 0.000 1.271 132 F CB 0.036 38.940 39.000 -0.160 0.000 1.120 132 F HN 0.299 nan 8.300 nan 0.000 0.579 133 G N 2.824 111.686 108.800 0.105 0.000 3.782 133 G HA2 0.455 4.415 3.960 -0.000 0.000 0.288 133 G HA3 0.455 4.415 3.960 -0.000 0.000 0.288 133 G C -0.872 174.092 174.900 0.107 0.000 1.300 133 G CA 0.002 45.156 45.100 0.090 0.000 1.261 133 G HN 0.591 nan 8.290 nan 0.000 0.591 134 V N -4.149 115.842 119.914 0.128 0.000 3.178 134 V HA 0.834 4.954 4.120 -0.000 0.000 0.302 134 V C -0.666 175.492 176.094 0.107 0.000 1.262 134 V CA -1.056 61.311 62.300 0.113 0.000 1.030 134 V CB 1.765 33.617 31.823 0.049 0.000 1.074 134 V HN -0.030 nan 8.190 nan 0.000 0.438 135 S N 0.977 116.757 115.700 0.134 0.000 2.482 135 S HA 0.831 5.301 4.470 -0.000 0.000 0.303 135 S C -0.301 174.406 174.600 0.178 0.000 1.091 135 S CA -0.392 57.884 58.200 0.127 0.000 1.057 135 S CB 1.749 65.017 63.200 0.114 0.000 1.031 135 S HN 1.017 nan 8.310 nan 0.000 0.485 136 T N 3.414 118.080 114.554 0.187 0.000 2.841 136 T HA 0.559 4.909 4.350 -0.000 0.000 0.283 136 T C -0.468 174.421 174.700 0.314 0.000 1.000 136 T CA -0.401 61.867 62.100 0.280 0.000 0.977 136 T CB 0.753 69.776 68.868 0.258 0.000 0.979 136 T HN 0.434 nan 8.240 nan 0.000 0.446 137 I N 4.702 125.438 120.570 0.277 0.000 2.339 137 I HA 0.636 4.806 4.170 -0.000 0.000 0.290 137 I C -0.708 175.601 176.117 0.320 0.000 0.994 137 I CA -0.822 60.604 61.300 0.211 0.000 1.191 137 I CB 0.744 38.849 38.000 0.175 0.000 1.343 137 I HN 0.667 nan 8.210 nan 0.000 0.458 138 F N 3.798 123.909 119.950 0.269 0.000 2.686 138 F HA 0.980 5.506 4.527 -0.000 0.000 0.311 138 F C -0.260 175.811 175.800 0.451 0.000 1.128 138 F CA -0.706 57.409 58.000 0.192 0.000 0.946 138 F CB 1.532 40.599 39.000 0.112 0.000 1.336 138 F HN 0.600 nan 8.300 nan 0.000 0.457 139 G N -0.717 108.409 108.800 0.543 0.000 2.315 139 G HA2 0.642 4.602 3.960 -0.000 0.000 0.294 139 G HA3 0.642 4.602 3.960 -0.000 0.000 0.294 139 G C -1.132 174.023 174.900 0.426 0.000 1.300 139 G CA 0.022 45.422 45.100 0.499 0.000 0.843 139 G HN 2.019 nan 8.290 nan 0.000 0.527 140 G N -2.301 106.696 108.800 0.329 0.000 2.427 140 G HA2 0.634 4.594 3.960 -0.000 0.000 0.306 140 G HA3 0.634 4.594 3.960 -0.000 0.000 0.306 140 G C -1.868 173.183 174.900 0.252 0.000 1.280 140 G CA 0.297 45.544 45.100 0.245 0.000 0.837 140 G HN 1.457 nan 8.290 nan 0.000 0.482 141 V N 1.813 121.859 119.914 0.220 0.000 2.513 141 V HA 0.671 4.791 4.120 -0.000 0.000 0.299 141 V C -0.467 175.762 176.094 0.226 0.000 1.035 141 V CA -0.083 62.333 62.300 0.193 0.000 0.889 141 V CB 1.413 33.290 31.823 0.091 0.000 0.988 141 V HN 1.094 nan 8.190 nan 0.000 0.440 142 D N 2.607 123.142 120.400 0.226 0.000 2.904 142 D HA 0.244 4.884 4.640 -0.000 0.000 0.290 142 D C 0.951 177.323 176.300 0.119 0.000 1.180 142 D CA -0.754 53.340 54.000 0.156 0.000 1.065 142 D CB 0.666 41.556 40.800 0.151 0.000 1.386 142 D HN 0.176 nan 8.370 nan 0.000 0.599 143 K N -0.729 119.721 120.400 0.084 0.000 2.127 143 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 143 K C -0.136 176.517 176.600 0.088 0.000 1.047 143 K CA 1.644 57.972 56.287 0.068 0.000 0.927 143 K CB -0.511 32.022 32.500 0.056 0.000 0.716 143 K HN 0.488 nan 8.250 nan 0.000 0.450 144 N N -0.181 118.607 118.700 0.148 0.000 2.538 144 N HA 0.242 4.982 4.740 -0.000 0.000 0.291 144 N C -0.107 175.478 175.510 0.124 0.000 1.323 144 N CA 0.249 53.384 53.050 0.142 0.000 0.934 144 N CB 1.454 40.039 38.487 0.164 0.000 1.255 144 N HN 0.366 nan 8.380 nan 0.000 0.509 145 G N -0.092 108.761 108.800 0.087 0.000 2.500 145 G HA2 0.189 4.149 3.960 -0.000 0.000 0.209 145 G HA3 0.189 4.149 3.960 -0.000 0.000 0.209 145 G C -1.045 173.823 174.900 -0.054 0.000 1.283 145 G CA -0.571 44.513 45.100 -0.027 0.000 0.960 145 G HN 0.506 nan 8.290 nan 0.000 0.528 146 A N -0.411 122.286 122.820 -0.206 0.000 2.295 146 A HA 0.897 5.217 4.320 -0.000 0.000 0.318 146 A C -0.362 176.961 177.584 -0.435 0.000 1.134 146 A CA 0.082 52.034 52.037 -0.141 0.000 0.827 146 A CB 1.008 19.951 19.000 -0.094 0.000 1.136 146 A HN 1.477 nan 8.150 nan 0.000 0.493 147 H N -0.525 118.572 119.070 0.045 0.000 2.954 147 H HA 0.577 5.133 4.556 -0.000 0.000 0.361 147 H C -1.321 173.988 175.328 -0.032 0.000 1.122 147 H CA -0.439 55.608 56.048 -0.001 0.000 1.217 147 H CB 1.570 31.428 29.762 0.160 0.000 1.776 147 H HN 0.580 nan 8.280 nan 0.000 0.533 148 L N 3.231 124.382 121.223 -0.120 0.000 2.362 148 L HA 0.580 4.920 4.340 -0.000 0.000 0.275 148 L C -1.781 174.890 176.870 -0.331 0.000 0.998 148 L CA -0.447 54.322 54.840 -0.117 0.000 0.820 148 L CB 0.688 42.692 42.059 -0.092 0.000 1.270 148 L HN 0.632 nan 8.230 nan 0.000 0.415 149 Y N 4.251 124.391 120.300 -0.267 0.000 2.581 149 Y HA 0.709 5.259 4.550 -0.000 0.000 0.345 149 Y C -0.396 175.241 175.900 -0.438 0.000 1.036 149 Y CA -0.708 57.187 58.100 -0.343 0.000 1.042 149 Y CB 2.326 40.310 38.460 -0.793 0.000 1.289 149 Y HN 0.591 nan 8.280 nan 0.000 0.471 150 M N 3.214 122.831 119.600 0.028 0.000 2.326 150 M HA 0.606 5.086 4.480 -0.000 0.000 0.292 150 M C -2.411 174.034 176.300 0.242 0.000 1.081 150 M CA -0.940 54.356 55.300 -0.007 0.000 0.919 150 M CB 1.675 34.056 32.600 -0.364 0.000 1.634 150 M HN 0.643 nan 8.290 nan 0.000 0.451 151 L N 4.599 125.979 121.223 0.261 0.000 2.362 151 L HA 0.624 4.964 4.340 -0.000 0.000 0.275 151 L C -0.912 176.042 176.870 0.140 0.000 0.998 151 L CA 0.007 54.990 54.840 0.238 0.000 0.820 151 L CB 1.608 43.795 42.059 0.213 0.000 1.270 151 L HN 0.649 nan 8.230 nan 0.000 0.415 152 E N 4.908 125.178 120.200 0.117 0.000 2.250 152 E HA 0.392 4.742 4.350 -0.000 0.000 0.265 152 E C -2.120 174.516 176.600 0.060 0.000 1.033 152 E CA -2.173 54.282 56.400 0.091 0.000 0.888 152 E CB 0.515 30.272 29.700 0.096 0.000 1.151 152 E HN 0.402 nan 8.360 nan 0.000 0.412 153 P HA -0.139 nan 4.420 nan 0.000 0.223 153 P C 1.217 178.550 177.300 0.055 0.000 1.144 153 P CA 1.419 64.567 63.100 0.081 0.000 0.783 153 P CB 0.218 31.973 31.700 0.091 0.000 0.771 154 S N -2.074 113.646 115.700 0.032 0.000 2.489 154 S HA 0.154 4.624 4.470 -0.000 0.000 0.228 154 S C 1.735 176.331 174.600 -0.008 0.000 0.995 154 S CA 0.902 59.105 58.200 0.004 0.000 0.934 154 S CB -0.993 62.205 63.200 -0.003 0.000 0.771 154 S HN 0.261 nan 8.310 nan 0.000 0.522 155 G N 0.393 109.193 108.800 -0.000 0.000 2.184 155 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.206 155 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.206 155 G C 0.103 174.993 174.900 -0.017 0.000 0.995 155 G CA 0.133 45.229 45.100 -0.007 0.000 0.651 155 G HN 0.849 nan 8.290 nan 0.000 0.511 156 S N 0.438 116.105 115.700 -0.055 0.000 2.564 156 S HA 0.681 5.151 4.470 -0.000 0.000 0.278 156 S C -0.206 174.327 174.600 -0.113 0.000 1.333 156 S CA 0.483 58.565 58.200 -0.196 0.000 1.048 156 S CB 0.383 63.516 63.200 -0.112 0.000 0.900 156 S HN 1.654 nan 8.310 nan 0.000 0.505 157 Y N 1.292 121.323 120.300 -0.448 0.000 2.558 157 Y HA 0.756 5.306 4.550 -0.000 0.000 0.333 157 Y C -1.848 173.785 175.900 -0.445 0.000 1.125 157 Y CA -1.781 56.188 58.100 -0.220 0.000 1.039 157 Y CB 0.179 38.631 38.460 -0.014 0.000 1.331 157 Y HN 0.687 nan 8.280 nan 0.000 0.456 158 W N 0.834 122.490 121.300 0.594 0.000 3.042 158 W HA 0.716 5.376 4.660 -0.000 0.000 0.342 158 W C -0.138 176.629 176.519 0.414 0.000 1.240 158 W CA -1.399 56.160 57.345 0.357 0.000 1.166 158 W CB 1.951 31.390 29.460 -0.035 0.000 1.469 158 W HN 0.948 nan 8.180 nan 0.000 0.579 159 G N 0.485 109.485 108.800 0.333 0.000 2.415 159 G HA2 0.544 4.504 3.960 -0.000 0.000 0.269 159 G HA3 0.544 4.504 3.960 -0.000 0.000 0.269 159 G C -1.923 172.918 174.900 -0.098 0.000 1.209 159 G CA -0.012 45.007 45.100 -0.135 0.000 0.835 159 G HN 0.329 nan 8.290 nan 0.000 0.534 160 Y N -0.299 119.907 120.300 -0.157 0.000 2.570 160 Y HA 0.412 4.962 4.550 -0.000 0.000 0.345 160 Y C 1.266 177.105 175.900 -0.101 0.000 1.014 160 Y CA -1.051 57.003 58.100 -0.076 0.000 1.063 160 Y CB 2.677 41.120 38.460 -0.029 0.000 1.272 160 Y HN 0.506 nan 8.280 nan 0.000 0.477 161 K N 0.686 121.142 120.400 0.093 0.000 2.202 161 K HA 0.326 4.646 4.320 -0.000 0.000 0.201 161 K C 0.377 177.000 176.600 0.038 0.000 1.051 161 K CA 0.713 57.013 56.287 0.021 0.000 0.977 161 K CB 0.463 32.963 32.500 0.000 0.000 0.792 161 K HN 0.772 nan 8.250 nan 0.000 0.469 162 G N -0.101 108.760 108.800 0.101 0.000 2.706 162 G HA2 0.674 4.634 3.960 -0.000 0.000 0.297 162 G HA3 0.674 4.634 3.960 -0.000 0.000 0.297 162 G C -1.882 173.072 174.900 0.090 0.000 1.403 162 G CA -0.508 44.628 45.100 0.060 0.000 0.954 162 G HN 0.143 nan 8.290 nan 0.000 0.500 163 A N -0.315 122.492 122.820 -0.021 0.000 2.549 163 A HA 1.051 5.371 4.320 -0.000 0.000 0.297 163 A C -0.447 177.093 177.584 -0.072 0.000 1.061 163 A CA -0.021 51.933 52.037 -0.138 0.000 0.690 163 A CB 1.740 20.473 19.000 -0.445 0.000 1.287 163 A HN 2.409 nan 8.150 nan 0.000 0.402 164 A N 0.244 123.029 122.820 -0.058 0.000 2.572 164 A HA 0.979 5.299 4.320 -0.000 0.000 0.295 164 A C -0.491 177.095 177.584 0.003 0.000 1.072 164 A CA -0.002 52.031 52.037 -0.007 0.000 0.691 164 A CB 1.684 20.694 19.000 0.016 0.000 1.291 164 A HN 2.034 nan 8.150 nan 0.000 0.404 165 T N -0.789 113.780 114.554 0.026 0.000 2.840 165 T HA 0.754 5.104 4.350 -0.000 0.000 0.317 165 T C -0.062 174.666 174.700 0.047 0.000 1.401 165 T CA 1.133 63.259 62.100 0.043 0.000 1.028 165 T CB 1.144 70.046 68.868 0.057 0.000 1.317 165 T HN 2.891 nan 8.240 nan 0.000 0.495 166 G N 2.605 111.436 108.800 0.052 0.000 2.549 166 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.404 166 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.404 166 G C 0.305 175.223 174.900 0.030 0.000 1.292 166 G CA 0.492 45.620 45.100 0.046 0.000 0.935 166 G HN 0.988 nan 8.290 nan 0.000 0.512 167 K N -0.230 120.182 120.400 0.020 0.000 2.052 167 K HA -0.059 4.261 4.320 -0.000 0.000 0.215 167 K C 2.316 178.912 176.600 -0.007 0.000 1.053 167 K CA 2.997 59.286 56.287 0.003 0.000 0.934 167 K CB -0.861 31.632 32.500 -0.013 0.000 0.717 167 K HN 1.285 nan 8.250 nan 0.000 0.450 168 G N 0.004 108.795 108.800 -0.015 0.000 3.591 168 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.282 168 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.282 168 G C 0.828 175.728 174.900 -0.000 0.000 1.238 168 G CA -0.047 45.042 45.100 -0.019 0.000 0.993 168 G HN 0.380 nan 8.290 nan 0.000 0.542 169 R N -0.177 120.330 120.500 0.013 0.000 2.127 169 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 169 R C 1.708 178.023 176.300 0.025 0.000 1.134 169 R CA 1.641 57.755 56.100 0.023 0.000 0.975 169 R CB -0.241 30.080 30.300 0.034 0.000 0.865 169 R HN 0.344 nan 8.270 nan 0.000 0.447 170 Q N 1.250 121.063 119.800 0.021 0.000 2.046 170 Q HA -0.014 4.326 4.340 -0.000 0.000 0.200 170 Q C 2.335 178.346 176.000 0.018 0.000 0.975 170 Q CA 2.156 57.972 55.803 0.021 0.000 0.836 170 Q CB -0.049 28.699 28.738 0.017 0.000 0.896 170 Q HN 0.362 nan 8.270 nan 0.000 0.428 171 S N 1.274 116.981 115.700 0.011 0.000 2.353 171 S HA -0.231 4.239 4.470 -0.000 0.000 0.222 171 S C 2.137 176.748 174.600 0.020 0.000 1.035 171 S CA 1.119 59.326 58.200 0.011 0.000 1.025 171 S CB -0.825 62.376 63.200 0.003 0.000 0.902 171 S HN 0.518 nan 8.310 nan 0.000 0.440 172 A N 2.252 125.084 122.820 0.020 0.000 1.859 172 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 172 A C 2.098 179.701 177.584 0.032 0.000 1.198 172 A CA 1.992 54.045 52.037 0.027 0.000 0.629 172 A CB -0.723 18.292 19.000 0.025 0.000 0.830 172 A HN 0.494 nan 8.150 nan 0.000 0.446 173 K N -0.471 119.950 120.400 0.034 0.000 2.113 173 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 173 K C 2.309 178.931 176.600 0.036 0.000 1.047 173 K CA 1.202 57.514 56.287 0.042 0.000 0.928 173 K CB -0.390 32.139 32.500 0.049 0.000 0.716 173 K HN 0.492 nan 8.250 nan 0.000 0.446 174 A N 1.818 124.656 122.820 0.029 0.000 1.865 174 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 174 A C 2.000 179.600 177.584 0.026 0.000 1.191 174 A CA 1.563 53.615 52.037 0.025 0.000 0.623 174 A CB -0.342 18.670 19.000 0.020 0.000 0.826 174 A HN 0.176 nan 8.150 nan 0.000 0.444 175 E N -0.062 120.156 120.200 0.029 0.000 2.077 175 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 175 E C 2.043 178.664 176.600 0.035 0.000 0.989 175 E CA 0.772 57.192 56.400 0.034 0.000 0.800 175 E CB -0.462 29.262 29.700 0.041 0.000 0.746 175 E HN 0.438 nan 8.360 nan 0.000 0.452 176 L N 1.310 122.554 121.223 0.035 0.000 2.083 176 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 176 L C 2.169 179.057 176.870 0.029 0.000 1.083 176 L CA 1.540 56.400 54.840 0.033 0.000 0.752 176 L CB -1.151 40.930 42.059 0.038 0.000 0.899 176 L HN 0.207 nan 8.230 nan 0.000 0.433 177 E N -0.275 119.942 120.200 0.029 0.000 2.110 177 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 177 E C 2.123 178.733 176.600 0.017 0.000 0.988 177 E CA 0.868 57.281 56.400 0.022 0.000 0.804 177 E CB 0.020 29.732 29.700 0.020 0.000 0.745 177 E HN 0.487 nan 8.360 nan 0.000 0.458 178 K N 0.774 121.186 120.400 0.020 0.000 2.009 178 K HA -0.133 4.187 4.320 -0.000 0.000 0.210 178 K C 2.289 178.900 176.600 0.018 0.000 1.049 178 K CA 1.018 57.316 56.287 0.019 0.000 0.929 178 K CB -0.217 32.297 32.500 0.023 0.000 0.714 178 K HN 0.093 nan 8.250 nan 0.000 0.440 179 L N 1.216 122.453 121.223 0.023 0.000 2.013 179 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 179 L C 1.428 178.304 176.870 0.010 0.000 1.073 179 L CA 0.763 55.615 54.840 0.020 0.000 0.753 179 L CB -0.584 41.488 42.059 0.021 0.000 0.890 179 L HN -0.012 nan 8.230 nan 0.000 0.432 185 S N 1.873 117.564 115.700 -0.014 0.000 2.672 185 S HA 0.766 5.236 4.470 -0.000 0.000 0.276 185 S C 1.158 175.776 174.600 0.030 0.000 1.207 185 S CA -0.043 58.157 58.200 0.001 0.000 1.002 185 S CB 1.546 64.747 63.200 0.001 0.000 0.998 185 S HN 1.275 nan 8.310 nan 0.000 0.542 186 A N 1.726 124.588 122.820 0.070 0.000 1.908 186 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 186 A C 2.300 180.042 177.584 0.265 0.000 1.181 186 A CA 1.691 53.844 52.037 0.194 0.000 0.627 186 A CB -0.900 18.211 19.000 0.185 0.000 0.818 186 A HN 0.800 nan 8.150 nan 0.000 0.445 187 R N -0.255 120.370 120.500 0.208 0.000 2.083 187 R HA -0.076 4.264 4.340 -0.000 0.000 0.237 187 R C 2.172 178.441 176.300 -0.052 0.000 1.137 187 R CA 1.620 57.774 56.100 0.090 0.000 0.951 187 R CB -0.364 29.969 30.300 0.056 0.000 0.851 187 R HN 0.554 nan 8.270 nan 0.000 0.434 188 E N -0.286 119.882 120.200 -0.055 0.000 2.072 188 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 188 E C 1.889 178.426 176.600 -0.105 0.000 0.985 188 E CA 1.318 57.647 56.400 -0.119 0.000 0.801 188 E CB -0.269 29.380 29.700 -0.085 0.000 0.750 188 E HN 0.342 nan 8.360 nan 0.000 0.452 189 A N 0.933 123.727 122.820 -0.045 0.000 1.940 189 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 189 A C 2.595 180.146 177.584 -0.054 0.000 1.176 189 A CA 1.529 53.545 52.037 -0.034 0.000 0.631 189 A CB -0.666 18.328 19.000 -0.011 0.000 0.814 189 A HN 0.139 nan 8.150 nan 0.000 0.446 190 V N 0.090 119.952 119.914 -0.086 0.000 2.295 190 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 190 V C 2.468 178.488 176.094 -0.124 0.000 1.049 190 V CA 2.455 64.660 62.300 -0.158 0.000 1.024 190 V CB -0.718 30.903 31.823 -0.337 0.000 0.648 190 V HN 0.569 nan 8.190 nan 0.000 0.447 191 K N -0.436 119.857 120.400 -0.179 0.000 2.026 191 K HA -0.243 4.077 4.320 -0.000 0.000 0.208 191 K C 2.325 178.931 176.600 0.011 0.000 1.048 191 K CA 1.612 57.778 56.287 -0.203 0.000 0.929 191 K CB -0.268 31.821 32.500 -0.685 0.000 0.713 191 K HN 0.261 nan 8.250 nan 0.000 0.439 192 Q N 0.627 120.414 119.800 -0.021 0.000 2.135 192 Q HA -0.098 4.242 4.340 -0.000 0.000 0.204 192 Q C 1.863 177.935 176.000 0.119 0.000 0.981 192 Q CA 1.775 57.650 55.803 0.120 0.000 0.856 192 Q CB -0.263 28.504 28.738 0.049 0.000 0.902 192 Q HN 0.366 nan 8.270 nan 0.000 0.425 193 A N -0.081 122.777 122.820 0.064 0.000 1.877 193 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 193 A C 2.245 179.907 177.584 0.130 0.000 1.186 193 A CA 1.760 53.839 52.037 0.069 0.000 0.620 193 A CB -1.086 17.929 19.000 0.025 0.000 0.822 193 A HN 0.440 nan 8.150 nan 0.000 0.443 194 A N -0.253 122.658 122.820 0.153 0.000 1.940 194 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 194 A C 2.133 179.920 177.584 0.339 0.000 1.176 194 A CA 2.099 54.285 52.037 0.249 0.000 0.631 194 A CB -0.445 18.677 19.000 0.203 0.000 0.814 194 A HN 0.583 nan 8.150 nan 0.000 0.446 195 K N -0.330 120.227 120.400 0.263 0.000 2.001 195 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 195 K C 1.829 178.552 176.600 0.204 0.000 1.048 195 K CA 1.505 57.916 56.287 0.206 0.000 0.932 195 K CB -0.277 32.327 32.500 0.174 0.000 0.715 195 K HN 0.352 nan 8.250 nan 0.000 0.437 196 I N 2.030 122.695 120.570 0.158 0.000 2.194 196 I HA -0.309 3.861 4.170 -0.000 0.000 0.246 196 I C 2.350 178.528 176.117 0.103 0.000 1.093 196 I CA 1.265 62.631 61.300 0.110 0.000 1.355 196 I CB -1.081 36.968 38.000 0.082 0.000 1.046 196 I HN 0.266 nan 8.210 nan 0.000 0.413 197 I N -0.069 120.580 120.570 0.132 0.000 2.202 197 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 197 I C 2.693 178.801 176.117 -0.014 0.000 1.091 197 I CA 1.544 62.878 61.300 0.058 0.000 1.368 197 I CB -1.314 36.749 38.000 0.106 0.000 1.058 197 I HN 0.148 nan 8.210 nan 0.000 0.410 198 Y N 0.671 121.016 120.300 0.075 0.000 2.165 198 Y HA -0.183 4.367 4.550 -0.000 0.000 0.286 198 Y C 1.542 177.469 175.900 0.044 0.000 1.155 198 Y CA 0.668 58.835 58.100 0.111 0.000 1.164 198 Y CB -0.527 38.036 38.460 0.172 0.000 0.978 198 Y HN 0.024 nan 8.280 nan 0.000 0.513 202 H N 0.609 119.522 119.070 -0.261 0.000 2.555 202 H HA 0.196 4.752 4.556 -0.000 0.000 0.269 202 H C 1.506 176.707 175.328 -0.211 0.000 0.988 202 H CA 1.754 57.563 56.048 -0.398 0.000 1.178 202 H CB 0.230 29.494 29.762 -0.831 0.000 1.373 202 H HN 0.425 nan 8.280 nan 0.000 0.588 203 E N 0.348 120.426 120.200 -0.203 0.000 2.150 203 E HA -0.096 4.253 4.350 -0.000 0.000 0.193 203 E C 0.750 177.234 176.600 -0.193 0.000 0.985 203 E CA 1.113 57.406 56.400 -0.178 0.000 0.814 203 E CB -0.107 29.553 29.700 -0.068 0.000 0.752 203 E HN 0.582 nan 8.360 nan 0.000 0.466 204 D N -0.725 119.573 120.400 -0.170 0.000 2.346 204 D HA 0.034 4.674 4.640 -0.000 0.000 0.248 204 D C 0.208 176.410 176.300 -0.164 0.000 1.173 204 D CA 0.354 54.278 54.000 -0.127 0.000 0.878 204 D CB -0.210 40.541 40.800 -0.082 0.000 0.919 204 D HN 0.168 nan 8.370 nan 0.000 0.513 205 N N 0.037 118.566 118.700 -0.285 0.000 2.066 205 N HA -0.077 4.663 4.740 -0.000 0.000 0.223 205 N C -0.770 174.460 175.510 -0.467 0.000 1.403 205 N CA -0.254 52.618 53.050 -0.296 0.000 0.766 205 N CB 0.258 38.597 38.487 -0.246 0.000 1.207 205 N HN -0.044 nan 8.380 nan 0.000 0.545 206 K N 1.169 121.294 120.400 -0.457 0.000 2.161 206 K HA -0.046 4.274 4.320 -0.000 0.000 0.260 206 K C -1.010 175.524 176.600 -0.110 0.000 1.158 206 K CA 0.404 56.487 56.287 -0.340 0.000 1.172 206 K CB -0.019 32.385 32.500 -0.160 0.000 0.917 206 K HN 0.057 nan 8.250 nan 0.000 0.410 207 D N 3.498 124.022 120.400 0.206 0.000 2.269 207 D HA 0.484 5.124 4.640 -0.000 0.000 0.244 207 D C -0.780 175.634 176.300 0.190 0.000 0.992 207 D CA -0.788 53.337 54.000 0.208 0.000 0.894 207 D CB 0.919 41.768 40.800 0.082 0.000 1.248 207 D HN 0.459 nan 8.370 nan 0.000 0.468 208 F N -0.325 119.497 119.950 -0.213 0.000 2.654 208 F HA 0.679 5.206 4.527 -0.000 0.000 0.334 208 F C -0.729 174.940 175.800 -0.219 0.000 1.078 208 F CA -1.000 56.851 58.000 -0.248 0.000 0.986 208 F CB 1.442 40.169 39.000 -0.455 0.000 1.362 208 F HN 0.180 nan 8.300 nan 0.000 0.498 209 E N 1.765 121.806 120.200 -0.265 0.000 2.234 209 E HA 0.451 4.801 4.350 -0.000 0.000 0.266 209 E C -2.013 174.507 176.600 -0.133 0.000 0.877 209 E CA -1.083 55.134 56.400 -0.305 0.000 0.758 209 E CB 2.392 32.019 29.700 -0.121 0.000 1.170 209 E HN 0.772 nan 8.360 nan 0.000 0.415 210 L N 3.256 124.375 121.223 -0.174 0.000 2.357 210 L HA 0.473 4.812 4.340 -0.000 0.000 0.273 210 L C -0.803 176.100 176.870 0.054 0.000 1.080 210 L CA 0.129 54.990 54.840 0.035 0.000 0.803 210 L CB 1.346 43.459 42.059 0.091 0.000 1.174 210 L HN 0.654 nan 8.230 nan 0.000 0.443 211 E N 4.398 124.659 120.200 0.101 0.000 2.278 211 E HA 0.533 4.883 4.350 -0.000 0.000 0.272 211 E C -1.741 174.943 176.600 0.140 0.000 0.890 211 E CA -0.469 56.005 56.400 0.123 0.000 0.770 211 E CB 1.530 31.313 29.700 0.137 0.000 1.212 211 E HN 0.633 nan 8.360 nan 0.000 0.415 212 I N 2.236 122.887 120.570 0.134 0.000 2.686 212 I HA 0.419 4.589 4.170 -0.000 0.000 0.295 212 I C -0.386 175.763 176.117 0.053 0.000 1.114 212 I CA -0.761 60.584 61.300 0.076 0.000 1.038 212 I CB 2.182 40.166 38.000 -0.027 0.000 1.238 212 I HN 0.491 nan 8.210 nan 0.000 0.420 213 S N 4.003 119.716 115.700 0.023 0.000 2.627 213 S HA 0.848 5.318 4.470 -0.000 0.000 0.283 213 S C -1.857 172.828 174.600 0.141 0.000 1.127 213 S CA -0.591 57.541 58.200 -0.112 0.000 0.863 213 S CB 2.732 65.675 63.200 -0.428 0.000 1.121 213 S HN 0.775 nan 8.310 nan 0.000 0.479 214 W N -0.504 120.671 121.300 -0.208 0.000 3.146 214 W HA 0.742 5.402 4.660 -0.000 0.000 0.319 214 W C -2.088 174.371 176.519 -0.100 0.000 1.258 214 W CA -2.168 55.121 57.345 -0.094 0.000 1.189 214 W CB 0.607 30.011 29.460 -0.093 0.000 1.412 214 W HN 0.998 nan 8.180 nan 0.000 0.567 215 C N 3.370 122.707 119.300 0.061 0.000 2.478 215 C HA 0.748 5.208 4.460 -0.000 0.000 0.334 215 C C -0.782 174.118 174.990 -0.149 0.000 1.106 215 C CA 0.005 58.989 59.018 -0.057 0.000 1.363 215 C CB 0.054 27.890 27.740 0.161 0.000 1.941 215 C HN 0.709 nan 8.230 nan 0.000 0.436 216 S N 4.351 119.849 115.700 -0.336 0.000 2.538 216 S HA 0.486 4.956 4.470 -0.000 0.000 0.288 216 S C 0.450 174.907 174.600 -0.237 0.000 1.108 216 S CA -0.619 57.406 58.200 -0.292 0.000 0.971 216 S CB 1.366 64.305 63.200 -0.436 0.000 1.041 216 S HN 0.831 nan 8.310 nan 0.000 0.483 217 L N 4.902 126.040 121.223 -0.142 0.000 2.042 217 L HA 0.055 4.395 4.340 -0.000 0.000 0.210 217 L C 2.003 178.801 176.870 -0.121 0.000 1.076 217 L CA 2.636 57.414 54.840 -0.103 0.000 0.749 217 L CB -0.750 41.270 42.059 -0.064 0.000 0.893 217 L HN 0.852 nan 8.230 nan 0.000 0.432 218 S N -1.655 113.963 115.700 -0.137 0.000 2.667 218 S HA 0.351 4.821 4.470 -0.000 0.000 0.251 218 S C 1.118 175.616 174.600 -0.171 0.000 1.075 218 S CA -0.032 58.094 58.200 -0.122 0.000 1.130 218 S CB -0.386 62.762 63.200 -0.087 0.000 0.795 218 S HN 0.419 nan 8.310 nan 0.000 0.462 219 G N 0.545 109.296 108.800 -0.082 0.000 3.342 219 G HA2 0.359 4.319 3.960 -0.000 0.000 0.252 219 G HA3 0.359 4.319 3.960 -0.000 0.000 0.252 219 G C 0.081 174.994 174.900 0.021 0.000 1.011 219 G CA -0.357 44.728 45.100 -0.024 0.000 0.869 219 G HN 0.482 nan 8.290 nan 0.000 0.514 220 L N 1.186 122.402 121.223 -0.012 0.000 2.357 220 L HA 0.404 4.744 4.340 -0.000 0.000 0.273 220 L C 0.174 177.063 176.870 0.033 0.000 1.080 220 L CA -1.176 53.689 54.840 0.040 0.000 0.803 220 L CB 1.346 43.421 42.059 0.027 0.000 1.174 220 L HN 0.131 nan 8.230 nan 0.000 0.443 221 H N 4.002 123.074 119.070 0.004 0.000 2.722 221 H HA 0.352 4.908 4.556 -0.000 0.000 0.328 221 H C -1.229 174.103 175.328 0.007 0.000 1.067 221 H CA 0.067 56.111 56.048 -0.006 0.000 1.447 221 H CB 0.809 30.543 29.762 -0.048 0.000 1.469 221 H HN 0.572 nan 8.280 nan 0.000 0.544 222 K N 4.380 124.485 120.400 -0.493 0.000 2.532 222 K HA 0.213 4.533 4.320 -0.000 0.000 0.265 222 K C -1.205 175.288 176.600 -0.178 0.000 0.948 222 K CA -0.758 55.427 56.287 -0.170 0.000 0.842 222 K CB 1.823 34.369 32.500 0.077 0.000 1.392 222 K HN 0.231 nan 8.250 nan 0.000 0.436 223 F N 0.988 120.955 119.950 0.029 0.000 2.399 223 F HA 0.161 4.688 4.527 -0.000 0.000 0.342 223 F C 0.591 176.403 175.800 0.020 0.000 1.106 223 F CA -0.600 57.420 58.000 0.033 0.000 1.196 223 F CB 0.981 40.006 39.000 0.043 0.000 1.163 223 F HN 0.040 nan 8.300 nan 0.000 0.547 224 V N 4.629 124.568 119.914 0.041 0.000 2.387 224 V HA 0.209 4.329 4.120 -0.000 0.000 0.260 224 V C -0.032 176.051 176.094 -0.017 0.000 1.054 224 V CA -0.326 61.880 62.300 -0.157 0.000 0.967 224 V CB 0.121 31.677 31.823 -0.444 0.000 1.036 224 V HN 0.696 nan 8.190 nan 0.000 0.481 225 K N 2.737 123.146 120.400 0.015 0.000 2.279 225 K HA 0.854 5.174 4.320 -0.000 0.000 0.238 225 K C 1.036 177.634 176.600 -0.004 0.000 1.084 225 K CA -0.073 56.225 56.287 0.018 0.000 0.885 225 K CB 1.210 33.736 32.500 0.043 0.000 1.319 225 K HN 0.680 nan 8.250 nan 0.000 0.494 226 G N 1.066 109.864 108.800 -0.003 0.000 2.651 226 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.315 226 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.315 226 G C 0.434 175.324 174.900 -0.016 0.000 1.258 226 G CA 0.979 46.075 45.100 -0.006 0.000 1.002 226 G HN 0.691 nan 8.290 nan 0.000 0.551 227 D N -0.090 120.303 120.400 -0.012 0.000 2.117 227 D HA -0.009 4.631 4.640 -0.000 0.000 0.197 227 D C 2.505 178.785 176.300 -0.035 0.000 0.987 227 D CA 1.360 55.349 54.000 -0.017 0.000 0.829 227 D CB -0.321 40.475 40.800 -0.008 0.000 0.961 227 D HN 0.317 nan 8.370 nan 0.000 0.460 228 L N 0.400 121.593 121.223 -0.049 0.000 2.131 228 L HA -0.071 4.269 4.340 -0.000 0.000 0.210 228 L C 1.910 178.708 176.870 -0.120 0.000 1.092 228 L CA 1.140 55.922 54.840 -0.097 0.000 0.759 228 L CB -0.456 41.517 42.059 -0.144 0.000 0.903 228 L HN 0.016 nan 8.230 nan 0.000 0.435 229 L N -0.745 120.423 121.223 -0.092 0.000 2.007 229 L HA -0.150 4.190 4.340 -0.000 0.000 0.205 229 L C 2.529 179.376 176.870 -0.039 0.000 1.073 229 L CA 1.910 56.707 54.840 -0.072 0.000 0.744 229 L CB -0.963 41.069 42.059 -0.045 0.000 0.898 229 L HN 0.374 nan 8.230 nan 0.000 0.435 230 Q N 0.173 119.955 119.800 -0.030 0.000 2.135 230 Q HA -0.287 4.053 4.340 -0.000 0.000 0.204 230 Q C 2.187 178.176 176.000 -0.018 0.000 0.981 230 Q CA 2.237 58.028 55.803 -0.020 0.000 0.856 230 Q CB -0.390 28.337 28.738 -0.019 0.000 0.902 230 Q HN 0.707 nan 8.270 nan 0.000 0.425 231 E N -1.045 119.141 120.200 -0.025 0.000 2.077 231 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 231 E C 1.686 178.289 176.600 0.004 0.000 0.989 231 E CA 1.191 57.582 56.400 -0.016 0.000 0.800 231 E CB -0.271 29.407 29.700 -0.036 0.000 0.746 231 E HN 0.433 nan 8.360 nan 0.000 0.452 232 A N 1.072 123.882 122.820 -0.017 0.000 1.930 232 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 232 A C 2.185 179.804 177.584 0.059 0.000 1.175 232 A CA 1.040 53.089 52.037 0.019 0.000 0.627 232 A CB -0.486 18.495 19.000 -0.031 0.000 0.815 232 A HN 0.356 nan 8.150 nan 0.000 0.443 233 I N -0.042 120.536 120.570 0.013 0.000 2.226 233 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 233 I C 1.749 177.784 176.117 -0.137 0.000 1.100 233 I CA 1.451 62.725 61.300 -0.044 0.000 1.374 233 I CB -0.502 37.498 38.000 0.001 0.000 1.057 233 I HN 0.283 nan 8.210 nan 0.000 0.413 234 D N 0.757 121.124 120.400 -0.054 0.000 2.117 234 D HA -0.221 4.419 4.640 -0.000 0.000 0.197 234 D C 1.943 178.213 176.300 -0.050 0.000 0.987 234 D CA 1.259 55.224 54.000 -0.058 0.000 0.829 234 D CB -0.437 40.355 40.800 -0.014 0.000 0.961 234 D HN 0.270 nan 8.370 nan 0.000 0.460 235 F N 1.594 121.472 119.950 -0.120 0.000 2.202 235 F HA -0.143 4.384 4.527 -0.000 0.000 0.301 235 F C 2.078 177.795 175.800 -0.137 0.000 1.082 235 F CA 1.328 59.266 58.000 -0.103 0.000 1.313 235 F CB 0.011 38.965 39.000 -0.077 0.000 1.024 235 F HN -0.077 nan 8.300 nan 0.000 0.495 236 A N -0.244 122.432 122.820 -0.240 0.000 1.861 236 A HA -0.098 4.222 4.320 -0.000 0.000 0.212 236 A C 2.121 179.395 177.584 -0.517 0.000 1.199 236 A CA 0.964 52.749 52.037 -0.420 0.000 0.613 236 A CB -0.777 17.932 19.000 -0.484 0.000 0.846 236 A HN 0.377 nan 8.150 nan 0.000 0.446 237 Q N -0.110 119.349 119.800 -0.568 0.000 2.248 237 Q HA -0.212 4.128 4.340 -0.000 0.000 0.208 237 Q C 1.961 177.827 176.000 -0.224 0.000 0.984 237 Q CA 1.891 57.470 55.803 -0.374 0.000 0.875 237 Q CB -0.229 28.351 28.738 -0.264 0.000 0.910 237 Q HN 0.795 nan 8.270 nan 0.000 0.433 238 K N 0.689 120.940 120.400 -0.248 0.000 2.044 238 K HA -0.077 4.243 4.320 -0.000 0.000 0.204 238 K C 1.393 177.861 176.600 -0.220 0.000 1.049 238 K CA 0.870 57.036 56.287 -0.201 0.000 0.945 238 K CB 0.170 32.552 32.500 -0.196 0.000 0.724 238 K HN 0.099 nan 8.250 nan 0.000 0.440 239 E N 0.411 120.410 120.200 -0.335 0.000 2.511 239 E HA -0.097 4.253 4.350 -0.000 0.000 0.196 239 E C 1.447 177.949 176.600 -0.164 0.000 1.066 239 E CA 0.186 56.415 56.400 -0.285 0.000 0.871 239 E CB 0.133 29.569 29.700 -0.439 0.000 0.863 239 E HN 0.298 nan 8.360 nan 0.000 0.520 240 I N 0.821 121.311 120.570 -0.134 0.000 3.419 240 I HA -0.035 4.135 4.170 -0.000 0.000 0.286 240 I C 0.074 176.176 176.117 -0.024 0.000 1.268 240 I CA 0.387 61.664 61.300 -0.039 0.000 1.414 240 I CB 0.182 38.194 38.000 0.021 0.000 1.074 240 I HN -0.081 nan 8.210 nan 0.000 0.457 241 N N 0.000 118.669 118.700 -0.052 0.000 1.763 241 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 241 N CA 0.000 53.030 53.050 -0.034 0.000 0.885 241 N CB 0.000 38.469 38.487 -0.030 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667