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 1jd2_1_1 DATA FIRST_RESID 5 DATA SEQUENCE GTGYDLSNSV FSPDGRNFQV EYAVKAVENG TTSIGIKCND GVVFAVEKLI DATA SEQUENCE TSKLLVPQKN VKIQVVDRHI GCVYSGLIPD GRHLVNRGRE EAASFKKLYK DATA SEQUENCE TPIPIPAFAD RLGQYVQAHT LYNSVRPFGV STIFGGVDKN GAHLYMLEPS DATA SEQUENCE GSYWGYKGAA TGKGRQSAKA ELEKLGXXXL SAREAVKQAA KIIYLXAHED DATA SEQUENCE NKDFELEISW CSLNGLHKFV 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 0.000 174.908 174.900 0.013 0.000 0.946 5 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 6 T N -4.672 109.814 114.554 -0.114 0.000 2.405 6 T HA 0.622 4.972 4.350 -0.000 0.000 0.197 6 T C 1.734 176.217 174.700 -0.361 0.000 0.784 6 T CA 1.014 63.054 62.100 -0.101 0.000 1.262 6 T CB 0.805 69.649 68.868 -0.041 0.000 2.105 6 T HN 2.584 nan 8.240 nan 0.000 0.474 7 G N 0.083 108.754 108.800 -0.215 0.000 2.257 7 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.267 7 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.267 7 G C 0.663 175.429 174.900 -0.224 0.000 0.984 7 G CA 0.817 45.782 45.100 -0.225 0.000 0.626 7 G HN 0.752 nan 8.290 nan 0.000 0.540 8 Y N 1.777 121.995 120.300 -0.137 0.000 2.736 8 Y HA 0.091 4.641 4.550 -0.000 0.000 0.298 8 Y C 2.019 177.815 175.900 -0.173 0.000 1.156 8 Y CA 1.323 59.343 58.100 -0.134 0.000 1.384 8 Y CB 0.089 38.466 38.460 -0.138 0.000 0.976 8 Y HN 0.557 nan 8.280 nan 0.000 0.556 9 D N -1.728 118.616 120.400 -0.094 0.000 2.599 9 D HA 0.081 4.721 4.640 -0.000 0.000 0.249 9 D C 0.665 176.923 176.300 -0.070 0.000 1.313 9 D CA 0.130 54.051 54.000 -0.132 0.000 0.815 9 D CB -0.635 40.007 40.800 -0.264 0.000 1.077 9 D HN 0.370 nan 8.370 nan 0.000 0.492 10 L N -0.657 120.538 121.223 -0.048 0.000 2.556 10 L HA 0.281 4.621 4.340 -0.000 0.000 0.226 10 L C 0.536 177.390 176.870 -0.028 0.000 1.089 10 L CA 0.182 55.007 54.840 -0.025 0.000 0.864 10 L CB 0.378 42.415 42.059 -0.036 0.000 1.067 10 L HN -0.130 nan 8.230 nan 0.000 0.477 11 S N -0.300 115.378 115.700 -0.036 0.000 2.521 11 S HA 0.242 4.712 4.470 -0.000 0.000 0.295 11 S C 0.459 175.033 174.600 -0.043 0.000 1.098 11 S CA -0.670 57.507 58.200 -0.037 0.000 0.999 11 S CB 2.049 65.224 63.200 -0.041 0.000 1.034 11 S HN 0.095 nan 8.310 nan 0.000 0.483 12 N N 2.823 121.492 118.700 -0.052 0.000 2.002 12 N HA -0.170 4.570 4.740 -0.000 0.000 0.199 12 N C 1.719 177.174 175.510 -0.090 0.000 1.067 12 N CA 2.585 55.596 53.050 -0.066 0.000 0.870 12 N CB -0.629 37.814 38.487 -0.074 0.000 1.073 12 N HN 0.668 nan 8.380 nan 0.000 0.432 13 S N -0.124 115.500 115.700 -0.126 0.000 2.584 13 S HA 0.015 4.484 4.470 -0.000 0.000 0.240 13 S C 0.807 175.241 174.600 -0.277 0.000 0.975 13 S CA -0.079 57.993 58.200 -0.212 0.000 0.949 13 S CB -0.719 62.339 63.200 -0.238 0.000 0.761 13 S HN 0.138 nan 8.310 nan 0.000 0.536 14 V N 3.043 122.872 119.914 -0.142 0.000 2.555 14 V HA 0.269 4.389 4.120 -0.000 0.000 0.286 14 V C 0.145 176.263 176.094 0.039 0.000 1.044 14 V CA -0.593 61.660 62.300 -0.078 0.000 1.026 14 V CB -0.461 31.387 31.823 0.041 0.000 0.981 14 V HN 0.280 nan 8.190 nan 0.000 0.480 15 F N 3.191 123.176 119.950 0.059 0.000 2.399 15 F HA 0.379 4.906 4.527 -0.000 0.000 0.342 15 F C 1.063 176.863 175.800 -0.001 0.000 1.106 15 F CA -0.603 57.414 58.000 0.029 0.000 1.196 15 F CB 1.228 40.228 39.000 -0.001 0.000 1.163 15 F HN 0.643 nan 8.300 nan 0.000 0.547 16 S N 3.003 118.812 115.700 0.181 0.000 2.645 16 S HA 0.373 4.843 4.470 -0.000 0.000 0.266 16 S C -2.093 172.342 174.600 -0.274 0.000 1.258 16 S CA -1.132 56.993 58.200 -0.124 0.000 0.990 16 S CB 1.189 64.487 63.200 0.164 0.000 0.967 16 S HN 0.369 nan 8.310 nan 0.000 0.556 17 P HA 0.072 nan 4.420 nan 0.000 0.239 17 P C -0.018 177.194 177.300 -0.148 0.000 1.184 17 P CA 0.679 63.603 63.100 -0.294 0.000 0.760 17 P CB -0.164 31.353 31.700 -0.305 0.000 0.884 18 D N -2.532 117.806 120.400 -0.103 0.000 2.538 18 D HA 0.153 4.793 4.640 -0.000 0.000 0.231 18 D C 1.138 177.377 176.300 -0.102 0.000 1.229 18 D CA -0.182 53.775 54.000 -0.072 0.000 0.828 18 D CB -0.298 40.491 40.800 -0.019 0.000 1.035 18 D HN 0.096 nan 8.370 nan 0.000 0.495 19 G N 1.339 110.037 108.800 -0.170 0.000 2.189 19 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.267 19 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.267 19 G C 0.384 175.153 174.900 -0.218 0.000 0.975 19 G CA 0.167 45.074 45.100 -0.321 0.000 0.644 19 G HN 0.425 nan 8.290 nan 0.000 0.537 20 R N -0.242 120.228 120.500 -0.051 0.000 2.596 20 R HA 0.528 4.868 4.340 -0.000 0.000 0.267 20 R C -0.133 176.248 176.300 0.135 0.000 1.026 20 R CA -0.665 55.429 56.100 -0.010 0.000 1.087 20 R CB 0.526 30.765 30.300 -0.101 0.000 1.132 20 R HN 0.132 nan 8.270 nan 0.000 0.531 21 N N 1.788 120.543 118.700 0.092 0.000 2.558 21 N HA 0.082 4.822 4.740 -0.000 0.000 0.242 21 N C -0.022 175.497 175.510 0.015 0.000 0.979 21 N CA -0.170 52.962 53.050 0.135 0.000 0.931 21 N CB 0.473 39.024 38.487 0.107 0.000 1.122 21 N HN 0.465 nan 8.380 nan 0.000 0.508 22 F N 1.597 121.492 119.950 -0.092 0.000 2.069 22 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 22 F C 2.360 177.888 175.800 -0.454 0.000 1.113 22 F CA 1.275 59.111 58.000 -0.272 0.000 1.214 22 F CB 0.182 38.976 39.000 -0.344 0.000 0.978 22 F HN 0.494 nan 8.300 nan 0.000 0.474 23 Q N -0.008 119.673 119.800 -0.199 0.000 2.197 23 Q HA -0.182 4.158 4.340 -0.000 0.000 0.207 23 Q C 2.482 178.453 176.000 -0.049 0.000 0.984 23 Q CA 1.365 57.058 55.803 -0.182 0.000 0.869 23 Q CB -0.753 27.933 28.738 -0.087 0.000 0.906 23 Q HN 0.325 nan 8.270 nan 0.000 0.426 24 V N 1.061 120.951 119.914 -0.040 0.000 2.307 24 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 24 V C 2.091 178.206 176.094 0.036 0.000 1.045 24 V CA 1.771 64.072 62.300 0.002 0.000 1.024 24 V CB -0.385 31.435 31.823 -0.004 0.000 0.651 24 V HN 0.388 nan 8.190 nan 0.000 0.449 25 E N -0.848 119.352 120.200 0.000 0.000 2.110 25 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 25 E C 2.213 178.946 176.600 0.220 0.000 0.988 25 E CA 1.416 57.844 56.400 0.046 0.000 0.804 25 E CB -0.201 29.446 29.700 -0.089 0.000 0.745 25 E HN 0.616 nan 8.360 nan 0.000 0.458 26 Y N 0.663 120.977 120.300 0.022 0.000 2.224 26 Y HA -0.144 4.406 4.550 -0.000 0.000 0.289 26 Y C 2.414 178.337 175.900 0.039 0.000 1.146 26 Y CA 0.550 58.680 58.100 0.050 0.000 1.182 26 Y CB -1.073 37.436 38.460 0.081 0.000 0.983 26 Y HN 0.029 nan 8.280 nan 0.000 0.524 27 A N -0.094 122.849 122.820 0.206 0.000 1.865 27 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 27 A C 2.516 180.164 177.584 0.107 0.000 1.191 27 A CA 2.189 54.301 52.037 0.126 0.000 0.623 27 A CB -1.246 17.807 19.000 0.089 0.000 0.826 27 A HN 0.212 nan 8.150 nan 0.000 0.444 28 V N 0.693 120.667 119.914 0.101 0.000 2.370 28 V HA -0.332 3.788 4.120 -0.000 0.000 0.252 28 V C 2.550 178.689 176.094 0.076 0.000 1.068 28 V CA 2.328 64.679 62.300 0.085 0.000 1.061 28 V CB -0.755 31.112 31.823 0.074 0.000 0.656 28 V HN 0.452 nan 8.190 nan 0.000 0.455 29 K N 0.516 120.962 120.400 0.075 0.000 2.032 29 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 29 K C 2.336 178.964 176.600 0.048 0.000 1.048 29 K CA 1.762 58.077 56.287 0.047 0.000 0.927 29 K CB -0.971 31.538 32.500 0.015 0.000 0.712 29 K HN 0.510 nan 8.250 nan 0.000 0.441 30 A N 1.134 123.990 122.820 0.060 0.000 2.024 30 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 30 A C 2.468 180.092 177.584 0.066 0.000 1.164 30 A CA 1.641 53.714 52.037 0.059 0.000 0.643 30 A CB -0.550 18.491 19.000 0.068 0.000 0.806 30 A HN 0.087 nan 8.150 nan 0.000 0.451 31 V N -0.162 119.796 119.914 0.074 0.000 2.255 31 V HA -0.237 3.883 4.120 -0.000 0.000 0.243 31 V C 2.297 178.430 176.094 0.065 0.000 1.038 31 V CA 2.010 64.358 62.300 0.080 0.000 1.008 31 V CB -1.041 30.834 31.823 0.086 0.000 0.645 31 V HN 0.635 nan 8.190 nan 0.000 0.449 32 E N 0.740 120.974 120.200 0.056 0.000 2.114 32 E HA -0.276 4.074 4.350 -0.000 0.000 0.199 32 E C 1.778 178.401 176.600 0.037 0.000 1.008 32 E CA 1.409 57.836 56.400 0.044 0.000 0.810 32 E CB -0.396 29.327 29.700 0.037 0.000 0.739 32 E HN 0.596 nan 8.360 nan 0.000 0.456 33 N N 0.737 119.458 118.700 0.036 0.000 2.523 33 N HA -0.027 4.713 4.740 -0.000 0.000 0.208 33 N C -0.436 175.097 175.510 0.039 0.000 1.313 33 N CA 0.049 53.118 53.050 0.031 0.000 0.853 33 N CB 0.116 38.619 38.487 0.027 0.000 1.090 33 N HN 0.047 nan 8.380 nan 0.000 0.463 34 G N -0.927 107.901 108.800 0.046 0.000 2.605 34 G HA2 0.292 4.252 3.960 -0.000 0.000 0.296 34 G HA3 0.292 4.252 3.960 -0.000 0.000 0.296 34 G C -0.592 174.336 174.900 0.047 0.000 1.304 34 G CA -0.345 44.786 45.100 0.052 0.000 0.941 34 G HN 0.066 nan 8.290 nan 0.000 0.475 35 T N 0.439 115.021 114.554 0.047 0.000 2.898 35 T HA 0.286 4.636 4.350 -0.000 0.000 0.331 35 T C 1.049 175.769 174.700 0.033 0.000 1.085 35 T CA 0.956 63.079 62.100 0.037 0.000 1.129 35 T CB 0.629 69.517 68.868 0.033 0.000 1.054 35 T HN 0.798 nan 8.240 nan 0.000 0.540 36 T N 0.213 114.780 114.554 0.023 0.000 2.912 36 T HA 0.678 5.028 4.350 -0.000 0.000 0.280 36 T C -0.606 174.104 174.700 0.016 0.000 0.989 36 T CA -0.383 61.731 62.100 0.023 0.000 0.995 36 T CB 0.739 69.618 68.868 0.018 0.000 1.077 36 T HN 0.853 nan 8.240 nan 0.000 0.531 37 S N 0.835 116.549 115.700 0.023 0.000 2.597 37 S HA 0.653 5.123 4.470 -0.000 0.000 0.274 37 S C -1.029 173.595 174.600 0.039 0.000 1.132 37 S CA -0.738 57.476 58.200 0.023 0.000 0.835 37 S CB 0.342 63.547 63.200 0.007 0.000 1.092 37 S HN 1.353 nan 8.310 nan 0.000 0.457 38 I N -2.474 118.127 120.570 0.051 0.000 3.434 38 I HA 1.031 5.201 4.170 -0.000 0.000 0.317 38 I C -0.309 175.849 176.117 0.069 0.000 1.230 38 I CA -0.969 60.362 61.300 0.051 0.000 0.918 38 I CB 1.447 39.465 38.000 0.031 0.000 1.337 38 I HN 1.122 nan 8.210 nan 0.000 0.482 39 G N 1.169 109.982 108.800 0.021 0.000 2.742 39 G HA2 0.739 4.699 3.960 -0.000 0.000 0.296 39 G HA3 0.739 4.699 3.960 -0.000 0.000 0.296 39 G C -1.723 173.114 174.900 -0.104 0.000 1.436 39 G CA -0.672 44.386 45.100 -0.070 0.000 0.928 39 G HN 0.677 nan 8.290 nan 0.000 0.520 40 I N 1.059 121.510 120.570 -0.199 0.000 2.512 40 I HA 0.373 4.543 4.170 -0.000 0.000 0.287 40 I C -0.062 175.962 176.117 -0.154 0.000 1.069 40 I CA -0.867 60.355 61.300 -0.131 0.000 1.056 40 I CB 2.413 40.347 38.000 -0.109 0.000 1.229 40 I HN 0.430 nan 8.210 nan 0.000 0.429 41 K N 5.840 126.183 120.400 -0.095 0.000 2.218 41 K HA 0.600 4.920 4.320 -0.000 0.000 0.276 41 K C -0.326 176.235 176.600 -0.064 0.000 1.022 41 K CA -0.360 55.878 56.287 -0.082 0.000 0.946 41 K CB 1.273 33.741 32.500 -0.052 0.000 1.000 41 K HN 0.912 nan 8.250 nan 0.000 0.468 42 C N 0.931 120.199 119.300 -0.053 0.000 3.017 42 C HA 0.393 4.853 4.460 -0.000 0.000 0.380 42 C C 1.527 176.500 174.990 -0.028 0.000 1.583 42 C CA -0.445 58.551 59.018 -0.035 0.000 1.616 42 C CB -0.007 27.720 27.740 -0.022 0.000 2.145 42 C HN 1.065 nan 8.230 nan 0.000 0.466 43 N N 0.369 119.058 118.700 -0.018 0.000 2.520 43 N HA -0.071 4.669 4.740 -0.000 0.000 0.185 43 N C 0.244 175.747 175.510 -0.013 0.000 1.068 43 N CA 1.426 54.466 53.050 -0.016 0.000 0.911 43 N CB -0.224 38.257 38.487 -0.009 0.000 0.961 43 N HN 0.886 nan 8.380 nan 0.000 0.446 44 D N -1.904 118.491 120.400 -0.007 0.000 3.091 44 D HA 0.229 4.869 4.640 -0.000 0.000 0.306 44 D C 0.056 176.359 176.300 0.004 0.000 1.660 44 D CA -0.293 53.706 54.000 -0.002 0.000 0.795 44 D CB 0.172 40.972 40.800 -0.000 0.000 1.331 44 D HN 0.282 nan 8.370 nan 0.000 0.490 45 G N -0.716 108.086 108.800 0.004 0.000 2.325 45 G HA2 0.587 4.547 3.960 -0.000 0.000 0.295 45 G HA3 0.587 4.547 3.960 -0.000 0.000 0.295 45 G C -1.571 173.323 174.900 -0.011 0.000 1.274 45 G CA -0.043 45.066 45.100 0.015 0.000 0.857 45 G HN 0.881 nan 8.290 nan 0.000 0.499 46 V N -3.339 116.556 119.914 -0.031 0.000 3.188 46 V HA 0.938 5.058 4.120 -0.000 0.000 0.305 46 V C -1.112 174.808 176.094 -0.290 0.000 1.232 46 V CA -0.975 61.210 62.300 -0.191 0.000 1.043 46 V CB 1.477 33.143 31.823 -0.261 0.000 1.068 46 V HN 1.281 nan 8.190 nan 0.000 0.439 47 V N 1.977 121.574 119.914 -0.529 0.000 2.841 47 V HA 0.722 4.842 4.120 -0.000 0.000 0.310 47 V C -1.098 174.569 176.094 -0.712 0.000 1.090 47 V CA -0.285 61.751 62.300 -0.440 0.000 0.930 47 V CB 1.909 33.611 31.823 -0.203 0.000 1.014 47 V HN 0.861 nan 8.190 nan 0.000 0.425 48 F N 1.835 121.774 119.950 -0.018 0.000 2.577 48 F HA 0.943 5.470 4.527 -0.000 0.000 0.318 48 F C 0.310 176.062 175.800 -0.080 0.000 1.065 48 F CA -0.588 57.390 58.000 -0.038 0.000 0.929 48 F CB 2.311 41.298 39.000 -0.021 0.000 1.237 48 F HN 0.680 nan 8.300 nan 0.000 0.468 49 A N 1.121 124.007 122.820 0.110 0.000 2.612 49 A HA 0.827 5.147 4.320 -0.000 0.000 0.293 49 A C -2.047 175.549 177.584 0.020 0.000 1.075 49 A CA -0.777 51.274 52.037 0.025 0.000 0.680 49 A CB 1.860 20.856 19.000 -0.007 0.000 1.279 49 A HN 0.920 nan 8.150 nan 0.000 0.411 50 V N 0.311 120.223 119.914 -0.004 0.000 3.204 50 V HA 0.607 4.727 4.120 -0.000 0.000 0.298 50 V C -0.841 175.254 176.094 0.001 0.000 1.328 50 V CA -0.383 61.911 62.300 -0.008 0.000 1.035 50 V CB 1.926 33.724 31.823 -0.042 0.000 1.095 50 V HN 1.193 nan 8.190 nan 0.000 0.442 51 E N 3.703 123.909 120.200 0.010 0.000 2.301 51 E HA 0.429 4.778 4.350 -0.000 0.000 0.275 51 E C -1.022 175.595 176.600 0.029 0.000 1.030 51 E CA -0.573 55.850 56.400 0.039 0.000 0.852 51 E CB 1.176 30.873 29.700 -0.006 0.000 1.060 51 E HN 0.598 nan 8.360 nan 0.000 0.401 52 K N 4.905 125.332 120.400 0.045 0.000 2.507 52 K HA 0.303 4.623 4.320 -0.000 0.000 0.253 52 K C -0.649 175.979 176.600 0.048 0.000 0.969 52 K CA -0.481 55.823 56.287 0.029 0.000 0.908 52 K CB 1.157 33.661 32.500 0.006 0.000 1.127 52 K HN 0.522 nan 8.250 nan 0.000 0.437 53 L N 4.923 126.176 121.223 0.050 0.000 2.500 53 L HA 0.147 4.487 4.340 -0.000 0.000 0.272 53 L C 0.459 177.363 176.870 0.057 0.000 1.149 53 L CA -0.075 54.804 54.840 0.064 0.000 0.897 53 L CB 0.069 42.166 42.059 0.064 0.000 1.178 53 L HN 0.534 nan 8.230 nan 0.000 0.473 54 I N 3.967 124.576 120.570 0.066 0.000 2.366 54 I HA -0.059 4.111 4.170 -0.000 0.000 0.302 54 I C 1.503 177.652 176.117 0.053 0.000 1.194 54 I CA -0.076 61.255 61.300 0.051 0.000 1.667 54 I CB -0.082 37.949 38.000 0.051 0.000 1.501 54 I HN 0.709 nan 8.210 nan 0.000 0.776 55 T N 1.563 116.145 114.554 0.046 0.000 2.792 55 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 55 T C 0.877 175.600 174.700 0.039 0.000 1.059 55 T CA 1.692 63.818 62.100 0.043 0.000 1.136 55 T CB -0.113 68.777 68.868 0.038 0.000 0.846 55 T HN 0.680 nan 8.240 nan 0.000 0.489 56 S N -1.605 114.117 115.700 0.036 0.000 2.636 56 S HA 0.319 4.789 4.470 -0.000 0.000 0.266 56 S C -0.454 174.164 174.600 0.029 0.000 1.147 56 S CA -0.886 57.334 58.200 0.032 0.000 0.815 56 S CB 0.936 64.152 63.200 0.027 0.000 1.119 56 S HN -0.138 nan 8.310 nan 0.000 0.470 57 K N 1.081 121.497 120.400 0.026 0.000 2.525 57 K HA 0.222 4.542 4.320 -0.000 0.000 0.192 57 K C 1.335 177.945 176.600 0.018 0.000 1.029 57 K CA 0.341 56.641 56.287 0.022 0.000 1.029 57 K CB -0.498 32.014 32.500 0.021 0.000 0.814 57 K HN 0.565 nan 8.250 nan 0.000 0.503 58 L N 0.501 121.735 121.223 0.018 0.000 2.492 58 L HA -0.013 4.327 4.340 -0.000 0.000 0.223 58 L C 0.490 177.369 176.870 0.015 0.000 1.132 58 L CA -0.144 54.705 54.840 0.016 0.000 0.850 58 L CB -0.128 41.941 42.059 0.017 0.000 0.966 58 L HN 0.005 nan 8.230 nan 0.000 0.454 59 L N 0.187 121.420 121.223 0.016 0.000 2.456 59 L HA 0.036 4.376 4.340 -0.000 0.000 0.272 59 L C 0.069 176.945 176.870 0.010 0.000 1.189 59 L CA 0.555 55.404 54.840 0.015 0.000 0.846 59 L CB 0.901 42.970 42.059 0.016 0.000 1.111 59 L HN -0.253 nan 8.230 nan 0.000 0.475 60 V N 5.487 125.407 119.914 0.010 0.000 2.461 60 V HA 0.235 4.355 4.120 -0.000 0.000 0.275 60 V C -1.910 174.185 176.094 0.003 0.000 1.047 60 V CA -1.678 60.626 62.300 0.006 0.000 0.955 60 V CB 0.775 32.602 31.823 0.006 0.000 0.988 60 V HN 0.704 nan 8.190 nan 0.000 0.471 61 P HA 0.007 nan 4.420 nan 0.000 0.263 61 P C 0.253 177.551 177.300 -0.004 0.000 1.175 61 P CA 0.340 63.435 63.100 -0.008 0.000 0.761 61 P CB 0.167 31.861 31.700 -0.010 0.000 0.794 62 Q N 0.381 120.178 119.800 -0.005 0.000 2.468 62 Q HA -0.251 4.089 4.340 -0.000 0.000 0.256 62 Q C 0.698 176.707 176.000 0.014 0.000 0.984 62 Q CA 1.285 57.092 55.803 0.007 0.000 1.110 62 Q CB -1.357 27.385 28.738 0.007 0.000 1.527 62 Q HN 0.580 nan 8.270 nan 0.000 0.535 63 K N 0.168 120.575 120.400 0.012 0.000 2.273 63 K HA 0.149 4.469 4.320 -0.000 0.000 0.206 63 K C 0.789 177.402 176.600 0.021 0.000 1.072 63 K CA 0.151 56.446 56.287 0.013 0.000 0.953 63 K CB 0.091 32.596 32.500 0.008 0.000 1.043 63 K HN 0.214 nan 8.250 nan 0.000 0.477 64 N N 3.211 121.925 118.700 0.025 0.000 3.027 64 N HA 0.011 4.751 4.740 -0.000 0.000 0.309 64 N C -0.144 175.393 175.510 0.046 0.000 1.222 64 N CA 0.146 53.216 53.050 0.033 0.000 1.187 64 N CB -0.077 38.429 38.487 0.032 0.000 1.458 64 N HN -0.109 nan 8.380 nan 0.000 0.535 65 V N 1.253 121.201 119.914 0.057 0.000 3.209 65 V HA -0.108 4.012 4.120 -0.000 0.000 0.305 65 V C 1.401 177.548 176.094 0.089 0.000 1.127 65 V CA 0.679 63.037 62.300 0.096 0.000 1.235 65 V CB 0.772 32.670 31.823 0.126 0.000 0.987 65 V HN 0.463 nan 8.190 nan 0.000 0.499 66 K N 1.585 122.037 120.400 0.087 0.000 2.544 66 K HA 0.397 4.717 4.320 -0.000 0.000 0.213 66 K C 0.184 176.761 176.600 -0.039 0.000 1.392 66 K CA -0.189 56.109 56.287 0.018 0.000 0.980 66 K CB 0.579 33.054 32.500 -0.042 0.000 1.177 66 K HN 0.457 nan 8.250 nan 0.000 0.570 67 I N 2.210 122.799 120.570 0.031 0.000 2.720 67 I HA 0.029 4.199 4.170 -0.000 0.000 0.287 67 I C 0.098 176.307 176.117 0.154 0.000 1.090 67 I CA 0.208 61.496 61.300 -0.020 0.000 1.384 67 I CB 0.816 38.757 38.000 -0.098 0.000 1.420 67 I HN 0.126 nan 8.210 nan 0.000 0.575 68 Q N 2.883 122.728 119.800 0.073 0.000 2.495 68 Q HA 0.636 4.976 4.340 -0.000 0.000 0.287 68 Q C -1.412 174.555 176.000 -0.055 0.000 1.078 68 Q CA -0.719 55.152 55.803 0.113 0.000 0.793 68 Q CB 3.312 32.118 28.738 0.113 0.000 1.459 68 Q HN 0.465 nan 8.270 nan 0.000 0.422 69 V N 0.601 120.467 119.914 -0.081 0.000 2.960 69 V HA 0.719 4.839 4.120 -0.000 0.000 0.315 69 V C -1.418 174.549 176.094 -0.211 0.000 1.087 69 V CA -0.554 61.570 62.300 -0.293 0.000 0.982 69 V CB 2.189 33.844 31.823 -0.279 0.000 1.039 69 V HN 0.542 nan 8.190 nan 0.000 0.437 70 V N 4.821 124.564 119.914 -0.285 0.000 2.638 70 V HA 0.503 4.623 4.120 -0.000 0.000 0.306 70 V C 0.176 176.159 176.094 -0.185 0.000 1.052 70 V CA 0.507 62.647 62.300 -0.266 0.000 0.885 70 V CB 1.139 32.663 31.823 -0.498 0.000 0.999 70 V HN 1.234 nan 8.190 nan 0.000 0.424 71 D N 3.204 123.541 120.400 -0.104 0.000 3.955 71 D HA -0.272 4.368 4.640 -0.000 0.000 0.142 71 D C 1.087 177.381 176.300 -0.010 0.000 0.877 71 D CA 2.343 56.322 54.000 -0.035 0.000 1.100 71 D CB -0.241 40.577 40.800 0.030 0.000 0.533 71 D HN 0.665 nan 8.370 nan 0.000 0.546 72 R N -1.737 118.795 120.500 0.053 0.000 2.539 72 R HA 0.186 4.526 4.340 -0.000 0.000 0.342 72 R C -0.011 176.381 176.300 0.153 0.000 0.941 72 R CA 0.523 56.659 56.100 0.060 0.000 1.146 72 R CB 0.645 30.956 30.300 0.018 0.000 1.541 72 R HN 0.526 nan 8.270 nan 0.000 0.525 73 H N -0.577 118.460 119.070 -0.055 0.000 2.510 73 H HA 0.431 4.987 4.556 -0.000 0.000 0.266 73 H C -0.322 174.979 175.328 -0.045 0.000 1.146 73 H CA -0.580 55.461 56.048 -0.011 0.000 0.993 73 H CB -0.006 29.748 29.762 -0.013 0.000 1.727 73 H HN -0.017 nan 8.280 nan 0.000 0.590 74 I N 0.621 121.050 120.570 -0.235 0.000 2.656 74 I HA 0.505 4.675 4.170 -0.000 0.000 0.292 74 I C -0.169 175.663 176.117 -0.474 0.000 1.144 74 I CA -1.066 59.994 61.300 -0.399 0.000 1.038 74 I CB 2.611 40.212 38.000 -0.665 0.000 1.244 74 I HN 0.320 nan 8.210 nan 0.000 0.420 75 G N 3.974 112.529 108.800 -0.410 0.000 2.448 75 G HA2 0.648 4.608 3.960 -0.000 0.000 0.324 75 G HA3 0.648 4.608 3.960 -0.000 0.000 0.324 75 G C -1.442 173.051 174.900 -0.678 0.000 1.203 75 G CA -0.293 44.420 45.100 -0.644 0.000 0.954 75 G HN 0.627 nan 8.290 nan 0.000 0.480 76 C N 0.615 119.648 119.300 -0.445 0.000 2.609 76 C HA 0.789 5.249 4.460 -0.000 0.000 0.313 76 C C -0.358 174.538 174.990 -0.157 0.000 1.175 76 C CA -0.610 58.294 59.018 -0.190 0.000 1.434 76 C CB 0.999 28.753 27.740 0.023 0.000 2.005 76 C HN 0.659 nan 8.230 nan 0.000 0.471 77 V N 4.462 124.318 119.914 -0.096 0.000 2.888 77 V HA 0.851 4.971 4.120 -0.000 0.000 0.309 77 V C -1.811 174.235 176.094 -0.080 0.000 1.114 77 V CA -0.355 61.797 62.300 -0.248 0.000 0.940 77 V CB 2.168 33.897 31.823 -0.157 0.000 1.021 77 V HN 0.921 nan 8.190 nan 0.000 0.426 78 Y N 1.883 122.208 120.300 0.041 0.000 2.588 78 Y HA 0.863 5.413 4.550 -0.000 0.000 0.343 78 Y C -0.383 175.546 175.900 0.049 0.000 1.065 78 Y CA -1.125 57.005 58.100 0.049 0.000 1.038 78 Y CB 1.683 40.166 38.460 0.038 0.000 1.297 78 Y HN 0.396 nan 8.280 nan 0.000 0.467 79 S N 0.524 116.349 115.700 0.208 0.000 2.503 79 S HA 0.856 5.326 4.470 -0.000 0.000 0.301 79 S C 0.263 174.964 174.600 0.169 0.000 1.087 79 S CA 0.001 58.286 58.200 0.142 0.000 1.042 79 S CB 1.299 64.555 63.200 0.093 0.000 1.043 79 S HN 1.526 nan 8.310 nan 0.000 0.489 80 G N 1.533 110.419 108.800 0.144 0.000 2.390 80 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.202 80 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.202 80 G C -1.294 173.684 174.900 0.130 0.000 1.210 80 G CA -1.003 44.173 45.100 0.127 0.000 1.271 80 G HN 0.643 nan 8.290 nan 0.000 0.543 81 L N 2.688 123.984 121.223 0.122 0.000 2.454 81 L HA 0.220 4.560 4.340 -0.000 0.000 0.284 81 L C 2.082 179.030 176.870 0.130 0.000 1.139 81 L CA -0.853 54.051 54.840 0.108 0.000 0.911 81 L CB 0.269 42.382 42.059 0.090 0.000 1.262 81 L HN 0.436 nan 8.230 nan 0.000 0.453 82 I N 4.252 124.918 120.570 0.159 0.000 2.074 82 I HA -0.242 3.928 4.170 -0.000 0.000 0.238 82 I C 0.022 176.227 176.117 0.148 0.000 1.037 82 I CA 1.893 63.328 61.300 0.226 0.000 1.301 82 I CB -2.012 36.100 38.000 0.186 0.000 1.016 82 I HN 0.439 nan 8.210 nan 0.000 0.400 83 P HA -0.181 nan 4.420 nan 0.000 0.216 83 P C 1.141 178.460 177.300 0.031 0.000 1.167 83 P CA 1.902 65.047 63.100 0.074 0.000 0.914 83 P CB -0.101 31.646 31.700 0.078 0.000 0.793 84 D N -1.361 119.061 120.400 0.037 0.000 2.239 84 D HA -0.139 4.501 4.640 -0.000 0.000 0.202 84 D C 2.077 178.265 176.300 -0.188 0.000 0.993 84 D CA 1.663 55.685 54.000 0.036 0.000 0.874 84 D CB -1.055 39.826 40.800 0.135 0.000 0.922 84 D HN 0.238 nan 8.370 nan 0.000 0.464 85 G N 0.171 108.729 108.800 -0.403 0.000 2.394 85 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.214 85 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.214 85 G C 1.667 176.132 174.900 -0.724 0.000 1.176 85 G CA 0.230 44.649 45.100 -1.135 0.000 0.786 85 G HN 0.189 nan 8.290 nan 0.000 0.533 86 R N -0.461 119.851 120.500 -0.313 0.000 2.094 86 R HA -0.173 4.167 4.340 -0.000 0.000 0.239 86 R C 2.314 178.576 176.300 -0.063 0.000 1.137 86 R CA 1.832 57.884 56.100 -0.080 0.000 0.943 86 R CB -0.760 29.560 30.300 0.032 0.000 0.850 86 R HN 0.644 nan 8.270 nan 0.000 0.433 87 H N 0.272 119.272 119.070 -0.115 0.000 2.353 87 H HA -0.164 4.392 4.556 -0.000 0.000 0.298 87 H C 2.057 177.295 175.328 -0.150 0.000 1.103 87 H CA 1.783 57.796 56.048 -0.058 0.000 1.293 87 H CB -0.042 29.755 29.762 0.057 0.000 1.372 87 H HN 0.076 nan 8.280 nan 0.000 0.501 88 L N -0.074 121.093 121.223 -0.093 0.000 2.042 88 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 88 L C 2.469 179.191 176.870 -0.247 0.000 1.076 88 L CA 1.215 55.884 54.840 -0.286 0.000 0.749 88 L CB -0.570 41.152 42.059 -0.561 0.000 0.893 88 L HN 0.269 nan 8.230 nan 0.000 0.432 89 V N -0.068 119.721 119.914 -0.208 0.000 2.295 89 V HA -0.350 3.770 4.120 -0.000 0.000 0.246 89 V C 2.181 178.197 176.094 -0.131 0.000 1.049 89 V CA 2.211 64.436 62.300 -0.127 0.000 1.024 89 V CB -0.831 30.960 31.823 -0.052 0.000 0.648 89 V HN 0.579 nan 8.190 nan 0.000 0.447 90 N N 0.025 118.636 118.700 -0.150 0.000 2.021 90 N HA -0.315 4.425 4.740 -0.000 0.000 0.198 90 N C 2.037 177.423 175.510 -0.207 0.000 1.041 90 N CA 1.756 54.707 53.050 -0.166 0.000 0.862 90 N CB -0.288 38.079 38.487 -0.200 0.000 1.048 90 N HN 0.268 nan 8.380 nan 0.000 0.427 91 R N 1.096 121.413 120.500 -0.303 0.000 2.091 91 R HA -0.083 4.257 4.340 -0.000 0.000 0.238 91 R C 2.177 178.300 176.300 -0.295 0.000 1.136 91 R CA 1.802 57.664 56.100 -0.398 0.000 0.959 91 R CB -1.075 28.769 30.300 -0.760 0.000 0.856 91 R HN 0.291 nan 8.270 nan 0.000 0.437 92 G N 0.193 108.855 108.800 -0.228 0.000 2.476 92 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.218 92 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.218 92 G C 1.423 176.346 174.900 0.039 0.000 1.164 92 G CA 1.035 46.108 45.100 -0.044 0.000 0.768 92 G HN 0.377 nan 8.290 nan 0.000 0.560 93 R N 0.448 120.924 120.500 -0.040 0.000 2.080 93 R HA -0.076 4.264 4.340 -0.000 0.000 0.236 93 R C 2.608 178.881 176.300 -0.045 0.000 1.137 93 R CA 1.654 57.724 56.100 -0.050 0.000 0.943 93 R CB -0.424 29.835 30.300 -0.068 0.000 0.846 93 R HN 0.489 nan 8.270 nan 0.000 0.431 94 E N 0.365 120.519 120.200 -0.078 0.000 2.058 94 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 94 E C 1.973 178.545 176.600 -0.047 0.000 0.997 94 E CA 1.309 57.665 56.400 -0.073 0.000 0.801 94 E CB -0.062 29.572 29.700 -0.111 0.000 0.746 94 E HN 0.283 nan 8.360 nan 0.000 0.450 95 E N 0.331 120.494 120.200 -0.062 0.000 2.204 95 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 95 E C 1.713 178.354 176.600 0.067 0.000 0.989 95 E CA 0.971 57.358 56.400 -0.022 0.000 0.824 95 E CB -0.001 29.642 29.700 -0.096 0.000 0.756 95 E HN 0.281 nan 8.360 nan 0.000 0.477 96 A N 0.523 123.386 122.820 0.072 0.000 1.874 96 A HA 0.065 4.385 4.320 -0.000 0.000 0.214 96 A C 2.371 180.020 177.584 0.109 0.000 1.189 96 A CA 1.448 53.540 52.037 0.092 0.000 0.615 96 A CB -0.919 18.087 19.000 0.010 0.000 0.830 96 A HN 0.338 nan 8.150 nan 0.000 0.443 97 A N -0.249 122.600 122.820 0.047 0.000 1.851 97 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 97 A C 2.484 180.094 177.584 0.042 0.000 1.195 97 A CA 2.512 54.567 52.037 0.030 0.000 0.622 97 A CB -1.322 17.675 19.000 -0.006 0.000 0.831 97 A HN 0.846 nan 8.150 nan 0.000 0.444 98 S N -1.972 113.747 115.700 0.031 0.000 2.461 98 S HA -0.216 4.254 4.470 -0.000 0.000 0.246 98 S C 1.576 176.189 174.600 0.021 0.000 1.007 98 S CA 1.869 60.072 58.200 0.005 0.000 0.976 98 S CB -0.592 62.613 63.200 0.008 0.000 0.763 98 S HN 0.548 nan 8.310 nan 0.000 0.508 99 F N 0.859 120.796 119.950 -0.022 0.000 2.262 99 F HA 0.313 4.840 4.527 -0.000 0.000 0.292 99 F C 2.218 178.048 175.800 0.050 0.000 1.081 99 F CA 1.043 59.070 58.000 0.045 0.000 1.355 99 F CB -0.246 38.832 39.000 0.129 0.000 1.069 99 F HN 0.079 nan 8.300 nan 0.000 0.506 100 K N 0.722 121.244 120.400 0.203 0.000 2.002 100 K HA -0.241 4.078 4.320 -0.000 0.000 0.209 100 K C 2.267 178.840 176.600 -0.045 0.000 1.048 100 K CA 1.682 58.027 56.287 0.096 0.000 0.930 100 K CB -0.270 32.278 32.500 0.080 0.000 0.714 100 K HN 0.097 nan 8.250 nan 0.000 0.438 101 K N 0.596 120.956 120.400 -0.066 0.000 2.107 101 K HA -0.214 4.106 4.320 -0.000 0.000 0.211 101 K C 1.862 178.349 176.600 -0.189 0.000 1.049 101 K CA 1.725 57.949 56.287 -0.105 0.000 0.927 101 K CB -0.118 32.327 32.500 -0.092 0.000 0.714 101 K HN 0.133 nan 8.250 nan 0.000 0.452 102 L N -0.274 120.738 121.223 -0.352 0.000 2.567 102 L HA 0.088 4.428 4.340 -0.000 0.000 0.225 102 L C 0.393 176.894 176.870 -0.614 0.000 1.119 102 L CA 0.779 55.288 54.840 -0.551 0.000 0.871 102 L CB 0.381 41.953 42.059 -0.811 0.000 1.036 102 L HN 0.177 nan 8.230 nan 0.000 0.459 103 Y N -2.174 117.957 120.300 -0.283 0.000 2.610 103 Y HA 0.247 4.796 4.550 -0.000 0.000 0.254 103 Y C 1.578 177.387 175.900 -0.151 0.000 1.110 103 Y CA -0.397 57.529 58.100 -0.290 0.000 1.238 103 Y CB 0.173 38.278 38.460 -0.592 0.000 1.322 103 Y HN 0.041 nan 8.280 nan 0.000 0.547 104 K N 0.179 120.596 120.400 0.027 0.000 6.035 104 K HA -0.266 4.054 4.320 -0.000 0.000 0.451 104 K C 0.512 177.143 176.600 0.052 0.000 0.399 104 K CA 2.094 58.396 56.287 0.026 0.000 1.899 104 K CB -1.698 30.812 32.500 0.017 0.000 0.814 104 K HN 0.282 nan 8.250 nan 0.000 0.694 105 T N 3.035 117.642 114.554 0.087 0.000 2.870 105 T HA 0.351 4.701 4.350 -0.000 0.000 0.300 105 T C -2.592 172.207 174.700 0.164 0.000 0.989 105 T CA -1.607 60.552 62.100 0.099 0.000 1.139 105 T CB 0.714 69.649 68.868 0.111 0.000 0.920 105 T HN 0.234 nan 8.240 nan 0.000 0.537 106 P HA 0.116 nan 4.420 nan 0.000 0.268 106 P C 0.392 177.739 177.300 0.078 0.000 1.205 106 P CA -0.344 62.736 63.100 -0.035 0.000 0.771 106 P CB 0.360 31.827 31.700 -0.390 0.000 0.858 107 I N 4.454 125.090 120.570 0.110 0.000 2.826 107 I HA -0.021 4.149 4.170 -0.000 0.000 0.295 107 I C -2.047 174.015 176.117 -0.092 0.000 1.213 107 I CA -1.568 59.594 61.300 -0.230 0.000 1.436 107 I CB 0.319 38.024 38.000 -0.492 0.000 1.348 107 I HN 0.227 nan 8.210 nan 0.000 0.570 108 P HA 0.038 nan 4.420 nan 0.000 0.271 108 P C 0.724 177.910 177.300 -0.192 0.000 1.216 108 P CA -0.331 62.695 63.100 -0.123 0.000 0.776 108 P CB 0.573 32.194 31.700 -0.131 0.000 0.881 109 I N 5.092 125.543 120.570 -0.199 0.000 2.076 109 I HA -0.168 4.002 4.170 -0.000 0.000 0.237 109 I C -0.694 175.236 176.117 -0.311 0.000 1.059 109 I CA 2.020 63.197 61.300 -0.204 0.000 1.317 109 I CB -3.034 34.894 38.000 -0.120 0.000 1.037 109 I HN 0.356 nan 8.210 nan 0.000 0.398 110 P HA -0.223 nan 4.420 nan 0.000 0.218 110 P C 1.721 178.848 177.300 -0.288 0.000 1.154 110 P CA 2.575 65.493 63.100 -0.304 0.000 0.872 110 P CB -0.048 31.593 31.700 -0.098 0.000 0.790 111 A N -1.179 121.503 122.820 -0.230 0.000 1.845 111 A HA -0.222 4.098 4.320 -0.000 0.000 0.215 111 A C 2.129 179.560 177.584 -0.255 0.000 1.195 111 A CA 1.652 53.557 52.037 -0.221 0.000 0.616 111 A CB -1.877 16.936 19.000 -0.312 0.000 0.832 111 A HN 0.164 nan 8.150 nan 0.000 0.443 112 F N 1.198 120.901 119.950 -0.412 0.000 2.154 112 F HA -0.200 4.327 4.527 -0.000 0.000 0.301 112 F C 2.447 177.962 175.800 -0.475 0.000 1.087 112 F CA 1.125 58.875 58.000 -0.417 0.000 1.274 112 F CB -0.551 38.203 39.000 -0.409 0.000 1.009 112 F HN 0.272 nan 8.300 nan 0.000 0.485 113 A N -0.007 122.470 122.820 -0.571 0.000 1.835 113 A HA -0.277 4.043 4.320 -0.000 0.000 0.215 113 A C 1.995 179.105 177.584 -0.790 0.000 1.199 113 A CA 2.054 53.629 52.037 -0.771 0.000 0.615 113 A CB -1.518 16.808 19.000 -1.123 0.000 0.838 113 A HN 0.474 nan 8.150 nan 0.000 0.444 114 D N -1.218 118.833 120.400 -0.582 0.000 2.158 114 D HA -0.197 4.443 4.640 -0.000 0.000 0.197 114 D C 2.166 178.372 176.300 -0.157 0.000 0.995 114 D CA 1.395 55.300 54.000 -0.158 0.000 0.846 114 D CB 0.023 40.832 40.800 0.015 0.000 0.941 114 D HN 0.216 nan 8.370 nan 0.000 0.456 115 R N -0.089 120.239 120.500 -0.286 0.000 2.083 115 R HA -0.099 4.241 4.340 -0.000 0.000 0.237 115 R C 2.503 178.610 176.300 -0.322 0.000 1.137 115 R CA 0.679 56.620 56.100 -0.265 0.000 0.951 115 R CB -0.940 29.166 30.300 -0.323 0.000 0.851 115 R HN 0.383 nan 8.270 nan 0.000 0.434 116 L N -0.340 120.534 121.223 -0.581 0.000 2.156 116 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 116 L C 2.406 179.180 176.870 -0.160 0.000 1.095 116 L CA 1.163 55.703 54.840 -0.501 0.000 0.770 116 L CB -0.820 40.721 42.059 -0.863 0.000 0.914 116 L HN 0.314 nan 8.230 nan 0.000 0.439 117 G N -0.666 108.087 108.800 -0.077 0.000 2.604 117 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 117 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 117 G C 1.307 176.283 174.900 0.127 0.000 1.265 117 G CA 0.271 45.471 45.100 0.168 0.000 0.804 117 G HN 0.282 nan 8.290 nan 0.000 0.579 118 Q N -0.542 119.325 119.800 0.112 0.000 2.197 118 Q HA -0.248 4.092 4.340 -0.000 0.000 0.211 118 Q C 2.224 178.332 176.000 0.181 0.000 0.993 118 Q CA 1.782 57.655 55.803 0.117 0.000 0.883 118 Q CB -0.579 28.217 28.738 0.097 0.000 0.916 118 Q HN 0.660 nan 8.270 nan 0.000 0.418 119 Y N 1.236 121.562 120.300 0.043 0.000 2.145 119 Y HA -0.208 4.342 4.550 -0.000 0.000 0.286 119 Y C 2.306 178.334 175.900 0.214 0.000 1.145 119 Y CA 1.128 59.296 58.100 0.113 0.000 1.148 119 Y CB -0.315 38.162 38.460 0.027 0.000 0.981 119 Y HN -0.148 nan 8.280 nan 0.000 0.507 120 V N 0.691 120.726 119.914 0.202 0.000 2.261 120 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 120 V C 2.487 178.668 176.094 0.145 0.000 1.047 120 V CA 2.241 64.663 62.300 0.203 0.000 1.015 120 V CB -0.833 31.106 31.823 0.193 0.000 0.642 120 V HN 0.411 nan 8.190 nan 0.000 0.446 121 Q N 0.307 120.172 119.800 0.109 0.000 2.152 121 Q HA -0.254 4.086 4.340 -0.000 0.000 0.206 121 Q C 2.211 178.224 176.000 0.023 0.000 0.985 121 Q CA 2.233 58.067 55.803 0.052 0.000 0.863 121 Q CB -0.390 28.370 28.738 0.037 0.000 0.904 121 Q HN 0.636 nan 8.270 nan 0.000 0.422 122 A N -0.232 122.630 122.820 0.069 0.000 2.070 122 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 122 A C 1.043 178.607 177.584 -0.033 0.000 1.159 122 A CA 1.378 53.434 52.037 0.032 0.000 0.656 122 A CB -0.637 18.440 19.000 0.128 0.000 0.800 122 A HN 0.438 nan 8.150 nan 0.000 0.453 123 H N -0.421 118.546 119.070 -0.171 0.000 2.592 123 H HA 0.183 4.739 4.556 -0.000 0.000 0.291 123 H C 1.153 176.355 175.328 -0.211 0.000 1.052 123 H CA 1.089 56.994 56.048 -0.238 0.000 1.175 123 H CB -0.040 29.445 29.762 -0.463 0.000 1.378 123 H HN 0.541 nan 8.280 nan 0.000 0.576 124 T N -3.228 111.256 114.554 -0.117 0.000 3.337 124 T HA 0.219 4.569 4.350 -0.000 0.000 0.299 124 T C 0.931 175.495 174.700 -0.227 0.000 0.998 124 T CA -0.183 61.839 62.100 -0.130 0.000 0.948 124 T CB -0.339 68.488 68.868 -0.069 0.000 1.170 124 T HN 0.225 nan 8.240 nan 0.000 0.508 125 L N -0.230 120.762 121.223 -0.384 0.000 2.701 125 L HA 0.507 4.847 4.340 -0.000 0.000 0.238 125 L C -0.713 175.674 176.870 -0.805 0.000 1.106 125 L CA -0.171 54.273 54.840 -0.660 0.000 0.898 125 L CB 0.511 41.981 42.059 -0.981 0.000 1.188 125 L HN 0.289 nan 8.230 nan 0.000 0.508 126 Y N -1.315 118.900 120.300 -0.143 0.000 2.534 126 Y HA 0.175 4.725 4.550 -0.000 0.000 0.345 126 Y C 0.833 176.653 175.900 -0.133 0.000 1.031 126 Y CA -1.649 56.370 58.100 -0.135 0.000 1.022 126 Y CB 0.675 39.049 38.460 -0.143 0.000 1.292 126 Y HN -0.038 nan 8.280 nan 0.000 0.459 127 N N -0.697 118.021 118.700 0.030 0.000 2.521 127 N HA -0.092 4.648 4.740 -0.000 0.000 0.188 127 N C 0.350 175.847 175.510 -0.023 0.000 1.146 127 N CA 0.857 53.895 53.050 -0.020 0.000 0.893 127 N CB 0.116 38.585 38.487 -0.030 0.000 0.975 127 N HN 0.524 nan 8.380 nan 0.000 0.451 128 S N -0.139 115.554 115.700 -0.012 0.000 2.631 128 S HA 0.166 4.636 4.470 -0.000 0.000 0.217 128 S C 0.643 175.201 174.600 -0.069 0.000 0.958 128 S CA -0.270 57.903 58.200 -0.045 0.000 0.920 128 S CB -0.314 62.848 63.200 -0.064 0.000 0.776 128 S HN 0.303 nan 8.310 nan 0.000 0.517 129 V N -1.030 118.835 119.914 -0.081 0.000 3.087 129 V HA 0.713 4.833 4.120 -0.000 0.000 0.306 129 V C -0.731 175.292 176.094 -0.120 0.000 1.187 129 V CA -1.626 60.598 62.300 -0.126 0.000 0.999 129 V CB 1.847 33.526 31.823 -0.240 0.000 1.049 129 V HN 0.462 nan 8.190 nan 0.000 0.431 130 R N 1.651 122.074 120.500 -0.128 0.000 2.643 130 R HA 0.816 5.156 4.340 -0.000 0.000 0.272 130 R C -2.832 173.345 176.300 -0.206 0.000 0.995 130 R CA -1.709 54.317 56.100 -0.124 0.000 1.032 130 R CB 1.334 31.583 30.300 -0.084 0.000 1.126 130 R HN 0.496 nan 8.270 nan 0.000 0.505 131 P HA 0.065 nan 4.420 nan 0.000 0.274 131 P C -0.969 176.152 177.300 -0.298 0.000 1.260 131 P CA -0.263 62.703 63.100 -0.224 0.000 0.793 131 P CB 0.314 31.972 31.700 -0.070 0.000 1.048 132 F N -0.333 119.576 119.950 -0.067 0.000 2.467 132 F HA 0.270 4.797 4.527 -0.000 0.000 0.362 132 F C 1.788 177.571 175.800 -0.029 0.000 1.090 132 F CA 0.059 58.006 58.000 -0.088 0.000 1.202 132 F CB 0.151 39.072 39.000 -0.132 0.000 1.113 132 F HN 0.279 nan 8.300 nan 0.000 0.541 133 G N 3.271 112.168 108.800 0.163 0.000 3.452 133 G HA2 0.393 4.353 3.960 -0.000 0.000 0.258 133 G HA3 0.393 4.353 3.960 -0.000 0.000 0.258 133 G C -0.538 174.437 174.900 0.125 0.000 1.305 133 G CA 0.143 45.315 45.100 0.119 0.000 1.514 133 G HN 0.580 nan 8.290 nan 0.000 0.593 134 V N -4.513 115.484 119.914 0.138 0.000 3.204 134 V HA 0.828 4.948 4.120 -0.000 0.000 0.298 134 V C -0.718 175.454 176.094 0.130 0.000 1.328 134 V CA -1.068 61.311 62.300 0.132 0.000 1.035 134 V CB 1.677 33.566 31.823 0.110 0.000 1.095 134 V HN -0.017 nan 8.190 nan 0.000 0.442 135 S N 0.536 116.322 115.700 0.144 0.000 2.532 135 S HA 0.886 5.356 4.470 -0.000 0.000 0.301 135 S C -0.389 174.315 174.600 0.173 0.000 1.083 135 S CA -0.355 57.926 58.200 0.135 0.000 1.025 135 S CB 1.883 65.151 63.200 0.112 0.000 1.056 135 S HN 1.068 nan 8.310 nan 0.000 0.494 136 T N 2.929 117.592 114.554 0.182 0.000 2.861 136 T HA 0.566 4.916 4.350 -0.000 0.000 0.287 136 T C -0.700 174.122 174.700 0.203 0.000 1.003 136 T CA -0.413 61.843 62.100 0.261 0.000 0.977 136 T CB 0.825 69.890 68.868 0.328 0.000 0.996 136 T HN 0.446 nan 8.240 nan 0.000 0.448 137 I N 4.449 125.123 120.570 0.172 0.000 2.362 137 I HA 0.633 4.803 4.170 -0.000 0.000 0.289 137 I C -0.805 175.400 176.117 0.147 0.000 0.994 137 I CA -0.836 60.504 61.300 0.066 0.000 1.158 137 I CB 0.650 38.726 38.000 0.127 0.000 1.315 137 I HN 0.634 nan 8.210 nan 0.000 0.451 138 F N 3.617 123.661 119.950 0.156 0.000 2.686 138 F HA 1.001 5.528 4.527 -0.000 0.000 0.311 138 F C -0.179 175.794 175.800 0.289 0.000 1.128 138 F CA -0.877 57.128 58.000 0.008 0.000 0.946 138 F CB 1.541 40.552 39.000 0.019 0.000 1.336 138 F HN 0.592 nan 8.300 nan 0.000 0.457 139 G N -0.777 108.313 108.800 0.484 0.000 2.320 139 G HA2 0.668 4.628 3.960 -0.000 0.000 0.296 139 G HA3 0.668 4.628 3.960 -0.000 0.000 0.296 139 G C -1.027 174.115 174.900 0.403 0.000 1.306 139 G CA 0.069 45.482 45.100 0.522 0.000 0.836 139 G HN 2.031 nan 8.290 nan 0.000 0.517 140 G N -2.310 106.661 108.800 0.284 0.000 2.392 140 G HA2 0.605 4.565 3.960 -0.000 0.000 0.260 140 G HA3 0.605 4.565 3.960 -0.000 0.000 0.260 140 G C -1.779 173.210 174.900 0.149 0.000 1.226 140 G CA 0.436 45.636 45.100 0.166 0.000 0.913 140 G HN 1.560 nan 8.290 nan 0.000 0.483 141 V N 1.709 121.696 119.914 0.122 0.000 2.628 141 V HA 0.739 4.859 4.120 -0.000 0.000 0.306 141 V C -0.675 175.553 176.094 0.225 0.000 1.045 141 V CA -0.026 62.376 62.300 0.169 0.000 0.905 141 V CB 1.548 33.446 31.823 0.125 0.000 0.997 141 V HN 1.184 nan 8.190 nan 0.000 0.436 142 D N 1.707 122.239 120.400 0.219 0.000 2.626 142 D HA 0.259 4.899 4.640 -0.000 0.000 0.278 142 D C 0.805 177.197 176.300 0.154 0.000 1.211 142 D CA -0.851 53.266 54.000 0.195 0.000 0.903 142 D CB 1.075 41.978 40.800 0.171 0.000 1.408 142 D HN 0.244 nan 8.370 nan 0.000 0.454 143 K N -0.318 120.153 120.400 0.119 0.000 2.169 143 K HA -0.258 4.062 4.320 -0.000 0.000 0.213 143 K C -0.317 176.342 176.600 0.099 0.000 1.050 143 K CA 2.057 58.400 56.287 0.092 0.000 0.935 143 K CB -0.701 31.845 32.500 0.078 0.000 0.722 143 K HN 0.681 nan 8.250 nan 0.000 0.468 144 N N -0.807 117.978 118.700 0.142 0.000 2.752 144 N HA 0.350 5.090 4.740 -0.000 0.000 0.260 144 N C -0.234 175.371 175.510 0.158 0.000 1.562 144 N CA 0.152 53.281 53.050 0.132 0.000 0.788 144 N CB 0.936 39.493 38.487 0.117 0.000 1.192 144 N HN 0.370 nan 8.380 nan 0.000 0.503 145 G N -0.504 108.357 108.800 0.103 0.000 2.498 145 G HA2 0.443 4.403 3.960 -0.000 0.000 0.651 145 G HA3 0.443 4.403 3.960 -0.000 0.000 0.651 145 G C -1.334 173.578 174.900 0.020 0.000 1.284 145 G CA -0.504 44.597 45.100 0.002 0.000 0.950 145 G HN 0.834 nan 8.290 nan 0.000 0.511 146 A N -0.351 122.401 122.820 -0.113 0.000 2.311 146 A HA 0.969 5.289 4.320 -0.000 0.000 0.334 146 A C -0.414 177.062 177.584 -0.180 0.000 1.139 146 A CA -0.151 51.881 52.037 -0.008 0.000 0.830 146 A CB 1.338 20.332 19.000 -0.011 0.000 1.234 146 A HN 1.484 nan 8.150 nan 0.000 0.483 147 H N -0.949 118.200 119.070 0.132 0.000 2.954 147 H HA 0.584 5.140 4.556 -0.000 0.000 0.361 147 H C -1.405 174.052 175.328 0.214 0.000 1.122 147 H CA -0.406 55.758 56.048 0.194 0.000 1.217 147 H CB 1.744 31.716 29.762 0.350 0.000 1.776 147 H HN 0.581 nan 8.280 nan 0.000 0.533 148 L N 3.273 124.617 121.223 0.203 0.000 2.385 148 L HA 0.569 4.909 4.340 -0.000 0.000 0.273 148 L C -1.854 174.963 176.870 -0.088 0.000 0.990 148 L CA -0.472 54.441 54.840 0.122 0.000 0.821 148 L CB 0.740 42.816 42.059 0.028 0.000 1.279 148 L HN 0.666 nan 8.230 nan 0.000 0.412 149 Y N 4.369 124.509 120.300 -0.266 0.000 2.581 149 Y HA 0.712 5.262 4.550 -0.000 0.000 0.345 149 Y C -0.390 175.088 175.900 -0.703 0.000 1.036 149 Y CA -0.750 57.068 58.100 -0.469 0.000 1.042 149 Y CB 2.417 40.434 38.460 -0.738 0.000 1.289 149 Y HN 0.622 nan 8.280 nan 0.000 0.471 150 M N 3.504 122.861 119.600 -0.405 0.000 2.386 150 M HA 0.622 5.102 4.480 -0.000 0.000 0.293 150 M C -2.454 173.827 176.300 -0.032 0.000 1.120 150 M CA -0.947 54.149 55.300 -0.340 0.000 0.909 150 M CB 1.883 34.102 32.600 -0.634 0.000 1.661 150 M HN 0.656 nan 8.290 nan 0.000 0.452 151 L N 4.480 125.758 121.223 0.091 0.000 2.381 151 L HA 0.607 4.947 4.340 -0.000 0.000 0.274 151 L C -1.129 175.829 176.870 0.145 0.000 0.988 151 L CA -0.023 54.933 54.840 0.193 0.000 0.824 151 L CB 1.797 44.031 42.059 0.291 0.000 1.263 151 L HN 0.641 nan 8.230 nan 0.000 0.410 152 E N 5.130 125.409 120.200 0.133 0.000 2.242 152 E HA 0.337 4.687 4.350 -0.000 0.000 0.275 152 E C -2.115 174.554 176.600 0.115 0.000 1.002 152 E CA -1.968 54.503 56.400 0.119 0.000 0.841 152 E CB 1.046 30.818 29.700 0.120 0.000 1.109 152 E HN 0.430 nan 8.360 nan 0.000 0.394 153 P HA -0.243 nan 4.420 nan 0.000 0.219 153 P C 1.283 178.641 177.300 0.096 0.000 1.151 153 P CA 1.917 65.092 63.100 0.126 0.000 0.850 153 P CB 0.115 31.880 31.700 0.108 0.000 0.784 154 S N -1.921 113.822 115.700 0.071 0.000 2.595 154 S HA 0.066 4.536 4.470 -0.000 0.000 0.235 154 S C 1.642 176.266 174.600 0.039 0.000 0.974 154 S CA 0.747 58.974 58.200 0.045 0.000 0.942 154 S CB -1.485 61.737 63.200 0.037 0.000 0.766 154 S HN 0.334 nan 8.310 nan 0.000 0.536 155 G N 0.333 109.172 108.800 0.066 0.000 2.143 155 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.248 155 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.248 155 G C 0.031 174.929 174.900 -0.003 0.000 0.991 155 G CA 0.298 45.439 45.100 0.067 0.000 0.689 155 G HN 0.919 nan 8.290 nan 0.000 0.522 156 S N 0.076 115.754 115.700 -0.036 0.000 2.537 156 S HA 0.770 5.240 4.470 -0.000 0.000 0.275 156 S C -0.232 174.276 174.600 -0.153 0.000 1.272 156 S CA 0.071 58.145 58.200 -0.210 0.000 1.050 156 S CB 0.625 63.763 63.200 -0.104 0.000 0.961 156 S HN 1.540 nan 8.310 nan 0.000 0.496 157 Y N 1.514 121.578 120.300 -0.392 0.000 2.571 157 Y HA 0.839 5.389 4.550 -0.000 0.000 0.341 157 Y C -1.749 173.932 175.900 -0.366 0.000 1.076 157 Y CA -1.925 56.060 58.100 -0.191 0.000 1.029 157 Y CB 0.247 38.726 38.460 0.031 0.000 1.308 157 Y HN 0.704 nan 8.280 nan 0.000 0.461 158 W N 0.562 122.170 121.300 0.514 0.000 2.988 158 W HA 0.702 5.362 4.660 -0.000 0.000 0.355 158 W C -0.328 176.335 176.519 0.239 0.000 1.233 158 W CA -1.405 56.176 57.345 0.393 0.000 1.176 158 W CB 1.824 31.456 29.460 0.286 0.000 1.477 158 W HN 0.938 nan 8.180 nan 0.000 0.582 159 G N 0.607 109.563 108.800 0.261 0.000 2.356 159 G HA2 0.567 4.527 3.960 -0.000 0.000 0.298 159 G HA3 0.567 4.527 3.960 -0.000 0.000 0.298 159 G C -1.966 173.066 174.900 0.220 0.000 1.145 159 G CA -0.123 44.891 45.100 -0.144 0.000 0.850 159 G HN 0.264 nan 8.290 nan 0.000 0.487 160 Y N 0.148 120.347 120.300 -0.168 0.000 2.509 160 Y HA 0.405 4.955 4.550 -0.000 0.000 0.341 160 Y C 1.350 177.197 175.900 -0.089 0.000 1.038 160 Y CA -1.474 56.573 58.100 -0.088 0.000 1.089 160 Y CB 2.637 41.067 38.460 -0.050 0.000 1.241 160 Y HN 0.526 nan 8.280 nan 0.000 0.468 161 K N 0.846 121.264 120.400 0.030 0.000 2.262 161 K HA 0.299 4.619 4.320 -0.000 0.000 0.200 161 K C 0.475 177.088 176.600 0.022 0.000 1.049 161 K CA 0.714 56.997 56.287 -0.008 0.000 0.979 161 K CB 0.439 32.910 32.500 -0.047 0.000 0.773 161 K HN 0.814 nan 8.250 nan 0.000 0.474 162 G N -0.331 108.521 108.800 0.087 0.000 2.646 162 G HA2 0.664 4.624 3.960 -0.000 0.000 0.291 162 G HA3 0.664 4.624 3.960 -0.000 0.000 0.291 162 G C -1.957 173.070 174.900 0.211 0.000 1.445 162 G CA -0.423 44.727 45.100 0.083 0.000 0.814 162 G HN 0.103 nan 8.290 nan 0.000 0.495 163 A N -0.997 121.903 122.820 0.133 0.000 2.589 163 A HA 1.070 5.390 4.320 -0.000 0.000 0.296 163 A C -0.538 177.083 177.584 0.061 0.000 1.062 163 A CA 0.185 52.304 52.037 0.137 0.000 0.686 163 A CB 1.423 20.364 19.000 -0.097 0.000 1.282 163 A HN 2.550 nan 8.150 nan 0.000 0.404 164 A N 0.114 122.975 122.820 0.069 0.000 2.606 164 A HA 1.006 5.326 4.320 -0.000 0.000 0.293 164 A C -0.500 177.117 177.584 0.056 0.000 1.082 164 A CA 0.038 52.108 52.037 0.055 0.000 0.685 164 A CB 1.524 20.558 19.000 0.058 0.000 1.284 164 A HN 2.296 nan 8.150 nan 0.000 0.408 165 T N -0.997 113.588 114.554 0.051 0.000 2.827 165 T HA 0.727 5.077 4.350 -0.000 0.000 0.328 165 T C -0.279 174.452 174.700 0.051 0.000 1.598 165 T CA 1.016 63.149 62.100 0.056 0.000 1.043 165 T CB 1.058 69.963 68.868 0.062 0.000 1.447 165 T HN 2.946 nan 8.240 nan 0.000 0.491 166 G N 2.165 110.997 108.800 0.052 0.000 2.462 166 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.685 166 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.685 166 G C 0.295 175.216 174.900 0.036 0.000 1.295 166 G CA 0.250 45.378 45.100 0.046 0.000 0.941 166 G HN 0.902 nan 8.290 nan 0.000 0.554 167 K N -0.332 120.086 120.400 0.030 0.000 2.107 167 K HA -0.150 4.170 4.320 -0.000 0.000 0.211 167 K C 2.471 179.079 176.600 0.013 0.000 1.049 167 K CA 2.165 58.464 56.287 0.019 0.000 0.927 167 K CB -0.401 32.107 32.500 0.013 0.000 0.714 167 K HN 0.803 nan 8.250 nan 0.000 0.452 168 G N 0.550 109.358 108.800 0.013 0.000 3.026 168 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.208 168 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.208 168 G C 1.010 175.922 174.900 0.020 0.000 1.169 168 G CA -0.055 45.050 45.100 0.009 0.000 0.788 168 G HN 0.258 nan 8.290 nan 0.000 0.533 169 R N 0.402 120.918 120.500 0.028 0.000 2.162 169 R HA -0.314 4.026 4.340 -0.000 0.000 0.245 169 R C 2.400 178.721 176.300 0.035 0.000 1.129 169 R CA 2.603 58.726 56.100 0.038 0.000 0.940 169 R CB -0.243 30.084 30.300 0.044 0.000 0.875 169 R HN 0.411 nan 8.270 nan 0.000 0.437 170 Q N 0.502 120.318 119.800 0.026 0.000 2.020 170 Q HA -0.060 4.280 4.340 -0.000 0.000 0.202 170 Q C 2.268 178.279 176.000 0.018 0.000 0.982 170 Q CA 2.178 57.994 55.803 0.021 0.000 0.838 170 Q CB -0.442 28.305 28.738 0.014 0.000 0.899 170 Q HN 0.305 nan 8.270 nan 0.000 0.423 171 S N 1.417 117.126 115.700 0.014 0.000 2.359 171 S HA -0.270 4.200 4.470 -0.000 0.000 0.223 171 S C 2.099 176.712 174.600 0.022 0.000 1.039 171 S CA 1.346 59.554 58.200 0.014 0.000 1.042 171 S CB -0.926 62.279 63.200 0.009 0.000 0.915 171 S HN 0.561 nan 8.310 nan 0.000 0.439 172 A N 2.284 125.120 122.820 0.026 0.000 1.841 172 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 172 A C 2.052 179.655 177.584 0.033 0.000 1.199 172 A CA 1.841 53.898 52.037 0.033 0.000 0.621 172 A CB -0.731 18.291 19.000 0.036 0.000 0.835 172 A HN 0.497 nan 8.150 nan 0.000 0.445 173 K N -0.241 120.181 120.400 0.037 0.000 2.173 173 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 173 K C 2.219 178.831 176.600 0.021 0.000 1.046 173 K CA 1.149 57.458 56.287 0.036 0.000 0.929 173 K CB -0.433 32.090 32.500 0.040 0.000 0.720 173 K HN 0.506 nan 8.250 nan 0.000 0.453 174 A N 2.039 124.870 122.820 0.018 0.000 1.828 174 A HA -0.196 4.124 4.320 -0.000 0.000 0.215 174 A C 2.006 179.598 177.584 0.013 0.000 1.203 174 A CA 1.428 53.472 52.037 0.012 0.000 0.614 174 A CB -0.406 18.601 19.000 0.011 0.000 0.844 174 A HN 0.158 nan 8.150 nan 0.000 0.445 175 E N 0.122 120.334 120.200 0.020 0.000 2.147 175 E HA -0.191 4.159 4.350 -0.000 0.000 0.199 175 E C 2.049 178.660 176.600 0.019 0.000 1.005 175 E CA 0.831 57.245 56.400 0.024 0.000 0.810 175 E CB -0.517 29.205 29.700 0.035 0.000 0.736 175 E HN 0.485 nan 8.360 nan 0.000 0.460 176 L N 0.916 122.149 121.223 0.018 0.000 1.994 176 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 176 L C 2.272 179.143 176.870 0.001 0.000 1.071 176 L CA 1.687 56.534 54.840 0.012 0.000 0.745 176 L CB -1.185 40.886 42.059 0.021 0.000 0.892 176 L HN 0.212 nan 8.230 nan 0.000 0.431 177 E N -0.227 119.971 120.200 -0.003 0.000 2.171 177 E HA -0.243 4.107 4.350 -0.000 0.000 0.197 177 E C 2.142 178.736 176.600 -0.011 0.000 0.997 177 E CA 1.123 57.514 56.400 -0.014 0.000 0.810 177 E CB 0.010 29.699 29.700 -0.018 0.000 0.738 177 E HN 0.451 nan 8.360 nan 0.000 0.467 178 K N 0.679 121.077 120.400 -0.003 0.000 1.978 178 K HA -0.123 4.197 4.320 -0.000 0.000 0.214 178 K C 1.199 177.798 176.600 -0.001 0.000 1.049 178 K CA 0.661 56.948 56.287 0.000 0.000 0.939 178 K CB -0.462 32.043 32.500 0.008 0.000 0.721 178 K HN 0.044 nan 8.250 nan 0.000 0.441 179 L N 0.525 121.749 121.223 0.002 0.000 2.456 179 L HA -0.130 4.210 4.340 -0.000 0.000 0.291 179 L C 1.296 178.161 176.870 -0.009 0.000 1.299 179 L CA 0.108 54.948 54.840 -0.001 0.000 0.822 179 L CB -0.304 41.754 42.059 -0.002 0.000 1.070 179 L HN 0.325 nan 8.230 nan 0.000 0.576 185 S N 2.640 118.338 115.700 -0.004 0.000 2.548 185 S HA 0.588 5.058 4.470 -0.000 0.000 0.277 185 S C 1.351 175.963 174.600 0.020 0.000 1.315 185 S CA -0.022 58.186 58.200 0.013 0.000 1.050 185 S CB 1.470 64.681 63.200 0.018 0.000 0.918 185 S HN 1.307 nan 8.310 nan 0.000 0.497 186 A N 3.224 126.080 122.820 0.062 0.000 1.997 186 A HA -0.192 4.128 4.320 -0.000 0.000 0.221 186 A C 2.308 179.938 177.584 0.076 0.000 1.172 186 A CA 1.872 53.976 52.037 0.111 0.000 0.645 186 A CB -0.746 18.404 19.000 0.250 0.000 0.813 186 A HN 0.821 nan 8.150 nan 0.000 0.454 187 R N -0.223 120.325 120.500 0.080 0.000 2.070 187 R HA -0.090 4.250 4.340 -0.000 0.000 0.233 187 R C 2.196 178.427 176.300 -0.115 0.000 1.137 187 R CA 1.700 57.790 56.100 -0.017 0.000 0.945 187 R CB -0.407 29.910 30.300 0.029 0.000 0.845 187 R HN 0.568 nan 8.270 nan 0.000 0.430 188 E N -0.032 120.119 120.200 -0.082 0.000 2.038 188 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 188 E C 1.919 178.411 176.600 -0.180 0.000 1.000 188 E CA 1.629 57.954 56.400 -0.125 0.000 0.803 188 E CB -0.521 29.139 29.700 -0.066 0.000 0.750 188 E HN 0.387 nan 8.360 nan 0.000 0.448 189 A N 1.083 123.828 122.820 -0.125 0.000 1.948 189 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 189 A C 2.628 180.099 177.584 -0.188 0.000 1.177 189 A CA 1.776 53.733 52.037 -0.133 0.000 0.636 189 A CB -0.776 18.172 19.000 -0.087 0.000 0.815 189 A HN 0.151 nan 8.150 nan 0.000 0.449 190 V N 0.175 119.949 119.914 -0.233 0.000 2.332 190 V HA -0.346 3.774 4.120 -0.000 0.000 0.248 190 V C 2.410 178.321 176.094 -0.305 0.000 1.055 190 V CA 2.480 64.593 62.300 -0.312 0.000 1.038 190 V CB -0.844 30.690 31.823 -0.481 0.000 0.651 190 V HN 0.592 nan 8.190 nan 0.000 0.450 191 K N -0.279 119.891 120.400 -0.384 0.000 1.969 191 K HA -0.275 4.045 4.320 -0.000 0.000 0.216 191 K C 2.332 178.669 176.600 -0.439 0.000 1.048 191 K CA 1.872 57.816 56.287 -0.572 0.000 0.948 191 K CB -0.415 31.463 32.500 -1.038 0.000 0.726 191 K HN 0.253 nan 8.250 nan 0.000 0.442 192 Q N 0.429 120.011 119.800 -0.363 0.000 2.197 192 Q HA -0.212 4.128 4.340 -0.000 0.000 0.211 192 Q C 1.941 177.902 176.000 -0.065 0.000 0.993 192 Q CA 2.142 57.858 55.803 -0.147 0.000 0.883 192 Q CB -0.453 28.227 28.738 -0.097 0.000 0.916 192 Q HN 0.439 nan 8.270 nan 0.000 0.418 193 A N -0.265 122.497 122.820 -0.097 0.000 1.902 193 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 193 A C 2.218 179.808 177.584 0.009 0.000 1.181 193 A CA 1.737 53.744 52.037 -0.051 0.000 0.623 193 A CB -0.966 17.979 19.000 -0.092 0.000 0.818 193 A HN 0.434 nan 8.150 nan 0.000 0.443 194 A N -0.242 122.581 122.820 0.005 0.000 1.972 194 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 194 A C 2.070 179.833 177.584 0.297 0.000 1.169 194 A CA 2.020 54.138 52.037 0.135 0.000 0.635 194 A CB -0.399 18.652 19.000 0.085 0.000 0.810 194 A HN 0.611 nan 8.150 nan 0.000 0.446 195 K N -0.016 120.504 120.400 0.201 0.000 1.965 195 K HA -0.072 4.248 4.320 -0.000 0.000 0.214 195 K C 1.796 178.528 176.600 0.219 0.000 1.042 195 K CA 1.617 58.051 56.287 0.244 0.000 0.950 195 K CB -0.434 32.189 32.500 0.206 0.000 0.733 195 K HN 0.395 nan 8.250 nan 0.000 0.441 196 I N 1.728 122.376 120.570 0.131 0.000 2.229 196 I HA -0.351 3.819 4.170 -0.000 0.000 0.250 196 I C 2.284 178.457 176.117 0.093 0.000 1.096 196 I CA 1.040 62.397 61.300 0.094 0.000 1.358 196 I CB -0.455 37.578 38.000 0.055 0.000 1.047 196 I HN 0.324 nan 8.210 nan 0.000 0.422 197 I N -0.160 120.471 120.570 0.102 0.000 2.163 197 I HA -0.270 3.900 4.170 -0.000 0.000 0.240 197 I C 2.568 178.707 176.117 0.037 0.000 1.081 197 I CA 1.796 63.129 61.300 0.054 0.000 1.353 197 I CB -1.247 36.781 38.000 0.046 0.000 1.054 197 I HN 0.184 nan 8.210 nan 0.000 0.407 198 Y N 0.805 121.199 120.300 0.156 0.000 2.040 198 Y HA -0.242 4.308 4.550 -0.000 0.000 0.275 198 Y C 1.636 177.586 175.900 0.083 0.000 1.171 198 Y CA 0.928 59.135 58.100 0.178 0.000 1.123 198 Y CB -0.532 38.052 38.460 0.206 0.000 0.963 198 Y HN 0.034 nan 8.280 nan 0.000 0.493 202 H N 1.015 119.955 119.070 -0.217 0.000 2.491 202 H HA 0.060 4.616 4.556 -0.000 0.000 0.290 202 H C 1.570 176.750 175.328 -0.248 0.000 1.050 202 H CA 2.124 57.941 56.048 -0.384 0.000 1.309 202 H CB 0.131 29.381 29.762 -0.853 0.000 1.392 202 H HN 0.492 nan 8.280 nan 0.000 0.554 203 E N 0.505 120.559 120.200 -0.243 0.000 2.130 203 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 203 E C 1.252 177.728 176.600 -0.207 0.000 0.998 203 E CA 1.556 57.815 56.400 -0.236 0.000 0.806 203 E CB -0.279 29.360 29.700 -0.102 0.000 0.738 203 E HN 0.584 nan 8.360 nan 0.000 0.459 204 D N -0.483 119.835 120.400 -0.137 0.000 2.403 204 D HA -0.009 4.631 4.640 -0.000 0.000 0.227 204 D C 0.143 176.380 176.300 -0.106 0.000 0.995 204 D CA 0.633 54.578 54.000 -0.093 0.000 0.928 204 D CB -0.034 40.737 40.800 -0.049 0.000 0.887 204 D HN 0.122 nan 8.370 nan 0.000 0.529 205 N N -0.999 117.588 118.700 -0.189 0.000 3.243 205 N HA 0.280 5.020 4.740 -0.000 0.000 0.280 205 N C -1.483 173.822 175.510 -0.341 0.000 1.545 205 N CA -0.880 52.072 53.050 -0.163 0.000 0.854 205 N CB 1.016 39.473 38.487 -0.049 0.000 1.612 205 N HN -0.273 nan 8.380 nan 0.000 0.577 206 K N -0.316 120.128 120.400 0.073 0.000 5.288 206 K HA -0.218 4.102 4.320 -0.000 0.000 0.571 206 K C -1.707 175.048 176.600 0.258 0.000 2.580 206 K CA 0.702 57.072 56.287 0.138 0.000 2.030 206 K CB -0.363 32.209 32.500 0.120 0.000 2.497 206 K HN 0.612 nan 8.250 nan 0.000 0.162 207 D N 0.815 121.346 120.400 0.219 0.000 2.313 207 D HA 0.574 5.214 4.640 -0.000 0.000 0.247 207 D C -0.500 175.964 176.300 0.273 0.000 1.094 207 D CA -0.211 53.961 54.000 0.288 0.000 0.925 207 D CB 0.520 41.430 40.800 0.184 0.000 1.188 207 D HN 0.326 nan 8.370 nan 0.000 0.430 208 F N -0.796 119.069 119.950 -0.141 0.000 2.664 208 F HA 0.627 5.154 4.527 -0.000 0.000 0.329 208 F C -0.610 175.090 175.800 -0.166 0.000 1.090 208 F CA -1.126 56.734 58.000 -0.234 0.000 0.978 208 F CB 1.424 40.098 39.000 -0.544 0.000 1.378 208 F HN 0.197 nan 8.300 nan 0.000 0.495 209 E N 1.659 121.697 120.200 -0.270 0.000 2.222 209 E HA 0.467 4.817 4.350 -0.000 0.000 0.267 209 E C -2.043 174.364 176.600 -0.321 0.000 0.884 209 E CA -1.063 55.133 56.400 -0.340 0.000 0.764 209 E CB 2.595 32.210 29.700 -0.141 0.000 1.169 209 E HN 0.723 nan 8.360 nan 0.000 0.413 210 L N 2.993 124.009 121.223 -0.345 0.000 2.360 210 L HA 0.500 4.840 4.340 -0.000 0.000 0.271 210 L C -0.876 175.940 176.870 -0.091 0.000 1.057 210 L CA 0.034 54.754 54.840 -0.200 0.000 0.803 210 L CB 1.444 43.392 42.059 -0.184 0.000 1.207 210 L HN 0.708 nan 8.230 nan 0.000 0.445 211 E N 3.540 123.709 120.200 -0.053 0.000 2.321 211 E HA 0.625 4.975 4.350 -0.000 0.000 0.281 211 E C -1.755 174.814 176.600 -0.052 0.000 0.910 211 E CA -0.436 55.946 56.400 -0.030 0.000 0.770 211 E CB 1.343 31.039 29.700 -0.006 0.000 1.225 211 E HN 0.599 nan 8.360 nan 0.000 0.417 212 I N 1.495 122.015 120.570 -0.082 0.000 3.191 212 I HA 0.627 4.797 4.170 -0.000 0.000 0.313 212 I C -0.829 175.168 176.117 -0.200 0.000 1.193 212 I CA -1.020 60.208 61.300 -0.119 0.000 0.968 212 I CB 2.352 40.261 38.000 -0.150 0.000 1.262 212 I HN 0.614 nan 8.210 nan 0.000 0.456 213 S N 0.819 116.424 115.700 -0.157 0.000 2.565 213 S HA 0.716 5.186 4.470 -0.000 0.000 0.274 213 S C -2.000 172.668 174.600 0.114 0.000 1.144 213 S CA -0.912 57.181 58.200 -0.179 0.000 0.849 213 S CB 1.934 64.806 63.200 -0.547 0.000 1.103 213 S HN 0.846 nan 8.310 nan 0.000 0.455 214 W N -0.374 120.796 121.300 -0.217 0.000 3.047 214 W HA 0.841 5.501 4.660 -0.000 0.000 0.341 214 W C -1.429 175.058 176.519 -0.054 0.000 1.225 214 W CA -2.292 54.990 57.345 -0.105 0.000 1.150 214 W CB 0.661 30.058 29.460 -0.105 0.000 1.470 214 W HN 1.289 nan 8.180 nan 0.000 0.578 215 C N 2.677 122.044 119.300 0.112 0.000 2.727 215 C HA 0.710 5.170 4.460 -0.000 0.000 0.369 215 C C -1.105 173.864 174.990 -0.036 0.000 1.067 215 C CA 0.003 59.026 59.018 0.008 0.000 1.273 215 C CB 0.241 28.095 27.740 0.190 0.000 1.778 215 C HN 0.806 nan 8.230 nan 0.000 0.467 216 S N 4.740 120.340 115.700 -0.167 0.000 2.547 216 S HA 0.604 5.074 4.470 -0.000 0.000 0.281 216 S C -0.799 173.734 174.600 -0.112 0.000 1.118 216 S CA -0.523 57.606 58.200 -0.118 0.000 0.947 216 S CB 1.367 64.485 63.200 -0.138 0.000 1.053 216 S HN 1.217 nan 8.310 nan 0.000 0.482 217 L N 4.998 126.192 121.223 -0.049 0.000 2.505 217 L HA 0.353 4.693 4.340 -0.000 0.000 0.275 217 L C 0.548 177.389 176.870 -0.048 0.000 1.264 217 L CA 0.828 55.648 54.840 -0.033 0.000 1.148 217 L CB -1.413 40.644 42.059 -0.005 0.000 1.377 217 L HN 0.781 nan 8.230 nan 0.000 0.442 218 N N 2.188 120.806 118.700 -0.136 0.000 2.383 218 N HA 0.238 4.978 4.740 -0.000 0.000 0.192 218 N C 1.272 176.757 175.510 -0.042 0.000 1.141 218 N CA 0.791 53.798 53.050 -0.071 0.000 0.851 218 N CB 0.300 38.755 38.487 -0.053 0.000 0.976 218 N HN 0.824 nan 8.380 nan 0.000 0.465 219 G N -0.667 108.103 108.800 -0.049 0.000 2.307 219 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.210 219 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.210 219 G C 0.090 175.021 174.900 0.051 0.000 1.005 219 G CA -0.349 44.758 45.100 0.012 0.000 0.634 219 G HN 0.120 nan 8.290 nan 0.000 0.496 220 L N 1.570 122.807 121.223 0.023 0.000 2.476 220 L HA 0.448 4.788 4.340 -0.000 0.000 0.255 220 L C 0.863 177.791 176.870 0.097 0.000 1.218 220 L CA -0.662 54.222 54.840 0.074 0.000 0.819 220 L CB 0.361 42.444 42.059 0.040 0.000 1.119 220 L HN 0.341 nan 8.230 nan 0.000 0.485 221 H N 1.944 121.045 119.070 0.052 0.000 2.504 221 H HA 0.460 5.016 4.556 -0.000 0.000 0.322 221 H C -1.338 174.074 175.328 0.141 0.000 1.055 221 H CA -0.533 55.563 56.048 0.081 0.000 1.231 221 H CB 1.140 30.966 29.762 0.107 0.000 1.417 221 H HN 0.556 nan 8.280 nan 0.000 0.472 222 K N 4.040 124.353 120.400 -0.144 0.000 2.443 222 K HA 0.283 4.603 4.320 -0.000 0.000 0.251 222 K C -0.781 175.908 176.600 0.148 0.000 0.972 222 K CA -0.847 55.498 56.287 0.096 0.000 0.833 222 K CB 1.875 34.422 32.500 0.079 0.000 1.317 222 K HN 0.144 nan 8.250 nan 0.000 0.441 223 F N 0.581 120.543 119.950 0.019 0.000 2.368 223 F HA 0.229 4.756 4.527 -0.000 0.000 0.308 223 F C 0.551 176.448 175.800 0.162 0.000 1.198 223 F CA -0.855 57.190 58.000 0.075 0.000 1.130 223 F CB 0.578 39.619 39.000 0.068 0.000 1.300 223 F HN 0.018 nan 8.300 nan 0.000 0.537 224 V N 1.558 121.590 119.914 0.197 0.000 2.394 224 V HA 0.465 4.585 4.120 -0.000 0.000 0.282 224 V C -0.389 175.759 176.094 0.090 0.000 1.031 224 V CA -0.878 61.461 62.300 0.065 0.000 0.881 224 V CB 1.197 32.908 31.823 -0.187 0.000 0.982 224 V HN 0.623 nan 8.190 nan 0.000 0.451 225 K N 2.297 122.751 120.400 0.089 0.000 2.480 225 K HA 0.774 5.094 4.320 -0.000 0.000 0.258 225 K C 0.663 177.287 176.600 0.039 0.000 0.990 225 K CA -0.255 56.072 56.287 0.067 0.000 0.857 225 K CB 2.096 34.647 32.500 0.086 0.000 1.384 225 K HN 0.873 nan 8.250 nan 0.000 0.446 226 G N 1.613 110.429 108.800 0.026 0.000 2.634 226 G HA2 -0.448 3.512 3.960 -0.000 0.000 0.309 226 G HA3 -0.448 3.512 3.960 -0.000 0.000 0.309 226 G C 0.740 175.643 174.900 0.005 0.000 1.265 226 G CA 1.106 46.216 45.100 0.017 0.000 0.998 226 G HN 0.851 nan 8.290 nan 0.000 0.551 227 D N -0.608 119.799 120.400 0.011 0.000 2.204 227 D HA -0.139 4.501 4.640 -0.000 0.000 0.189 227 D C 2.573 178.865 176.300 -0.014 0.000 1.006 227 D CA 2.336 56.339 54.000 0.004 0.000 0.855 227 D CB -0.262 40.547 40.800 0.015 0.000 0.946 227 D HN 0.474 nan 8.370 nan 0.000 0.448 228 L N -0.218 120.994 121.223 -0.018 0.000 2.079 228 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 228 L C 2.069 178.872 176.870 -0.112 0.000 1.081 228 L CA 1.333 56.130 54.840 -0.072 0.000 0.752 228 L CB -0.611 41.400 42.059 -0.081 0.000 0.896 228 L HN 0.212 nan 8.230 nan 0.000 0.433 229 L N -0.988 120.186 121.223 -0.080 0.000 2.005 229 L HA -0.194 4.146 4.340 -0.000 0.000 0.207 229 L C 2.547 179.381 176.870 -0.059 0.000 1.072 229 L CA 1.769 56.559 54.840 -0.083 0.000 0.744 229 L CB -0.860 41.171 42.059 -0.047 0.000 0.895 229 L HN 0.316 nan 8.230 nan 0.000 0.433 230 Q N 0.114 119.892 119.800 -0.035 0.000 2.112 230 Q HA -0.296 4.044 4.340 -0.000 0.000 0.206 230 Q C 2.192 178.181 176.000 -0.019 0.000 0.987 230 Q CA 2.197 57.987 55.803 -0.022 0.000 0.858 230 Q CB -0.332 28.397 28.738 -0.014 0.000 0.905 230 Q HN 0.644 nan 8.270 nan 0.000 0.420 231 E N -1.138 119.046 120.200 -0.026 0.000 2.065 231 E HA -0.299 4.051 4.350 -0.000 0.000 0.201 231 E C 1.667 178.268 176.600 0.001 0.000 1.016 231 E CA 1.565 57.958 56.400 -0.013 0.000 0.818 231 E CB -0.280 29.400 29.700 -0.033 0.000 0.749 231 E HN 0.454 nan 8.360 nan 0.000 0.453 232 A N 0.708 123.500 122.820 -0.046 0.000 1.872 232 A HA -0.124 4.196 4.320 -0.000 0.000 0.214 232 A C 2.242 179.840 177.584 0.024 0.000 1.187 232 A CA 1.140 53.151 52.037 -0.043 0.000 0.614 232 A CB -0.621 18.301 19.000 -0.129 0.000 0.826 232 A HN 0.372 nan 8.150 nan 0.000 0.442 233 I N 0.108 120.686 120.570 0.014 0.000 2.185 233 I HA -0.341 3.829 4.170 -0.000 0.000 0.246 233 I C 1.887 177.974 176.117 -0.048 0.000 1.088 233 I CA 1.902 63.218 61.300 0.026 0.000 1.347 233 I CB -0.360 37.653 38.000 0.021 0.000 1.041 233 I HN 0.337 nan 8.210 nan 0.000 0.415 234 D N 0.215 120.607 120.400 -0.013 0.000 2.097 234 D HA -0.217 4.423 4.640 -0.000 0.000 0.197 234 D C 1.929 178.238 176.300 0.015 0.000 0.984 234 D CA 1.129 55.117 54.000 -0.021 0.000 0.826 234 D CB -0.531 40.266 40.800 -0.006 0.000 0.973 234 D HN 0.324 nan 8.370 nan 0.000 0.460 235 F N 1.300 121.194 119.950 -0.093 0.000 2.271 235 F HA -0.259 4.268 4.527 -0.000 0.000 0.302 235 F C 1.925 177.661 175.800 -0.106 0.000 1.063 235 F CA 1.139 59.090 58.000 -0.082 0.000 1.362 235 F CB 0.245 39.208 39.000 -0.063 0.000 1.060 235 F HN -0.080 nan 8.300 nan 0.000 0.521 236 A N 0.099 122.980 122.820 0.101 0.000 1.831 236 A HA -0.157 4.163 4.320 -0.000 0.000 0.213 236 A C 1.992 179.433 177.584 -0.238 0.000 1.223 236 A CA 1.182 53.162 52.037 -0.096 0.000 0.604 236 A CB -0.944 17.797 19.000 -0.431 0.000 0.878 236 A HN 0.429 nan 8.150 nan 0.000 0.450 237 Q N -0.175 119.415 119.800 -0.349 0.000 2.528 237 Q HA -0.223 4.117 4.340 -0.000 0.000 0.217 237 Q C 1.785 177.700 176.000 -0.142 0.000 0.988 237 Q CA 1.557 57.219 55.803 -0.234 0.000 0.900 237 Q CB -0.229 28.396 28.738 -0.189 0.000 0.947 237 Q HN 0.750 nan 8.270 nan 0.000 0.502 238 K N 1.267 121.572 120.400 -0.158 0.000 2.020 238 K HA -0.079 4.241 4.320 -0.000 0.000 0.206 238 K C 1.386 177.895 176.600 -0.152 0.000 1.038 238 K CA 0.719 56.909 56.287 -0.162 0.000 0.947 238 K CB 0.218 32.577 32.500 -0.236 0.000 0.744 238 K HN 0.062 nan 8.250 nan 0.000 0.442 239 E N 1.112 121.203 120.200 -0.180 0.000 2.516 239 E HA -0.112 4.238 4.350 -0.000 0.000 0.199 239 E C 1.718 178.284 176.600 -0.057 0.000 1.069 239 E CA 0.230 56.554 56.400 -0.128 0.000 0.876 239 E CB -0.034 29.580 29.700 -0.142 0.000 0.843 239 E HN 0.470 nan 8.360 nan 0.000 0.530 240 I N 0.595 121.137 120.570 -0.046 0.000 2.353 240 I HA -0.131 4.038 4.170 -0.000 0.000 0.248 240 I C 0.567 176.677 176.117 -0.011 0.000 1.119 240 I CA 0.775 62.070 61.300 -0.008 0.000 1.417 240 I CB 0.316 38.320 38.000 0.007 0.000 1.078 240 I HN -0.008 nan 8.210 nan 0.000 0.421 241 N N 0.000 118.684 118.700 -0.027 0.000 1.763 241 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 241 N CA 0.000 53.036 53.050 -0.023 0.000 0.885 241 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667