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 3bdm_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 0.000 175.008 174.900 0.179 0.000 0.946 5 G CA 0.000 45.182 45.100 0.137 0.000 0.502 6 T N -4.201 110.332 114.554 -0.036 0.000 2.671 6 T HA 0.609 4.959 4.350 -0.000 0.000 0.300 6 T C 0.952 175.477 174.700 -0.293 0.000 1.238 6 T CA 0.651 62.723 62.100 -0.046 0.000 1.020 6 T CB 1.249 70.109 68.868 -0.013 0.000 1.503 6 T HN 2.574 nan 8.240 nan 0.000 0.497 7 G N -0.451 108.251 108.800 -0.163 0.000 2.143 7 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.249 7 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.249 7 G C 0.268 175.066 174.900 -0.170 0.000 0.981 7 G CA 0.416 45.415 45.100 -0.168 0.000 0.665 7 G HN 0.821 nan 8.290 nan 0.000 0.528 8 Y N 1.301 121.585 120.300 -0.026 0.000 2.584 8 Y HA 0.168 4.718 4.550 -0.000 0.000 0.317 8 Y C 1.907 177.841 175.900 0.057 0.000 1.208 8 Y CA 0.959 59.084 58.100 0.042 0.000 1.299 8 Y CB 0.296 38.826 38.460 0.116 0.000 1.047 8 Y HN 0.504 nan 8.280 nan 0.000 0.506 9 D N -1.725 118.718 120.400 0.073 0.000 2.535 9 D HA 0.070 4.710 4.640 -0.000 0.000 0.229 9 D C 0.899 177.246 176.300 0.079 0.000 1.238 9 D CA 0.174 54.205 54.000 0.053 0.000 0.824 9 D CB -0.499 40.266 40.800 -0.058 0.000 1.045 9 D HN 0.362 nan 8.370 nan 0.000 0.500 10 L N -0.595 120.658 121.223 0.050 0.000 2.515 10 L HA 0.215 4.555 4.340 -0.000 0.000 0.223 10 L C 0.850 177.739 176.870 0.031 0.000 1.079 10 L CA 0.241 55.107 54.840 0.043 0.000 0.857 10 L CB 0.359 42.423 42.059 0.009 0.000 1.050 10 L HN -0.121 nan 8.230 nan 0.000 0.476 11 S N -0.253 115.462 115.700 0.024 0.000 2.472 11 S HA 0.179 4.649 4.470 -0.000 0.000 0.303 11 S C 0.612 175.212 174.600 -0.001 0.000 1.099 11 S CA -0.582 57.626 58.200 0.013 0.000 1.077 11 S CB 1.665 64.872 63.200 0.012 0.000 1.031 11 S HN 0.108 nan 8.310 nan 0.000 0.487 12 N N 1.932 120.623 118.700 -0.015 0.000 2.453 12 N HA -0.086 4.654 4.740 -0.000 0.000 0.183 12 N C 1.238 176.692 175.510 -0.093 0.000 1.041 12 N CA 1.405 54.429 53.050 -0.044 0.000 0.900 12 N CB 0.123 38.591 38.487 -0.031 0.000 0.961 12 N HN 0.486 nan 8.380 nan 0.000 0.443 13 S N -1.662 113.981 115.700 -0.095 0.000 2.629 13 S HA 0.250 4.720 4.470 -0.000 0.000 0.236 13 S C 0.011 174.480 174.600 -0.219 0.000 1.010 13 S CA -0.699 57.392 58.200 -0.182 0.000 0.981 13 S CB -0.161 62.942 63.200 -0.162 0.000 0.919 13 S HN -0.077 nan 8.310 nan 0.000 0.514 14 V N 2.643 122.491 119.914 -0.109 0.000 2.583 14 V HA 0.409 4.529 4.120 -0.000 0.000 0.287 14 V C -0.280 175.794 176.094 -0.034 0.000 1.051 14 V CA -0.465 61.828 62.300 -0.012 0.000 1.010 14 V CB -0.173 31.725 31.823 0.126 0.000 0.988 14 V HN 0.398 nan 8.190 nan 0.000 0.478 15 F N 3.090 123.078 119.950 0.062 0.000 2.410 15 F HA 0.402 4.929 4.527 -0.000 0.000 0.348 15 F C 1.098 176.884 175.800 -0.023 0.000 1.106 15 F CA -0.073 57.927 58.000 0.001 0.000 1.163 15 F CB 1.404 40.389 39.000 -0.026 0.000 1.129 15 F HN 0.647 nan 8.300 nan 0.000 0.516 16 S N 3.220 118.997 115.700 0.129 0.000 2.645 16 S HA 0.321 4.791 4.470 -0.000 0.000 0.266 16 S C -2.111 172.329 174.600 -0.267 0.000 1.258 16 S CA -1.267 56.831 58.200 -0.170 0.000 0.990 16 S CB 0.877 64.191 63.200 0.190 0.000 0.967 16 S HN 0.387 nan 8.310 nan 0.000 0.556 17 P HA 0.124 nan 4.420 nan 0.000 0.249 17 P C 0.116 177.342 177.300 -0.122 0.000 1.227 17 P CA 0.831 63.775 63.100 -0.259 0.000 0.753 17 P CB -0.634 30.922 31.700 -0.240 0.000 0.966 18 G N -0.943 107.843 108.800 -0.022 0.000 2.533 18 G HA2 0.433 4.393 3.960 -0.000 0.000 0.310 18 G HA3 0.433 4.393 3.960 -0.000 0.000 0.310 18 G C 1.024 175.909 174.900 -0.025 0.000 1.266 18 G CA -0.088 44.997 45.100 -0.026 0.000 0.967 18 G HN 0.159 nan 8.290 nan 0.000 0.493 19 G N 1.993 110.774 108.800 -0.032 0.000 2.335 19 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.264 19 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.264 19 G C 1.122 176.106 174.900 0.140 0.000 0.990 19 G CA 1.798 46.922 45.100 0.039 0.000 0.647 19 G HN 1.371 nan 8.290 nan 0.000 0.561 20 K N -3.287 117.143 120.400 0.049 0.000 8.086 20 K HA -0.250 4.070 4.320 -0.000 0.000 0.197 20 K C 0.932 177.673 176.600 0.235 0.000 1.584 20 K CA 0.788 57.145 56.287 0.116 0.000 0.945 20 K CB -1.560 31.004 32.500 0.107 0.000 0.376 20 K HN 0.548 nan 8.250 nan 0.000 0.445 21 N N 0.356 118.959 118.700 -0.161 0.000 2.456 21 N HA -0.285 4.455 4.740 -0.000 0.000 0.236 21 N C 0.874 176.344 175.510 -0.066 0.000 1.299 21 N CA 1.526 54.522 53.050 -0.091 0.000 0.822 21 N CB -0.474 37.978 38.487 -0.059 0.000 1.240 21 N HN 0.326 nan 8.380 nan 0.000 0.595 22 F N 0.152 119.958 119.950 -0.240 0.000 2.115 22 F HA -0.283 4.244 4.527 0.000 0.000 0.300 22 F C 2.584 177.906 175.800 -0.797 0.000 1.092 22 F CA 1.446 59.146 58.000 -0.500 0.000 1.245 22 F CB -0.363 38.336 39.000 -0.501 0.000 0.995 22 F HN 0.228 nan 8.300 nan 0.000 0.481 23 Q N 0.083 119.677 119.800 -0.344 0.000 2.135 23 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 23 Q C 2.606 178.531 176.000 -0.125 0.000 0.981 23 Q CA 1.419 57.081 55.803 -0.236 0.000 0.856 23 Q CB -0.855 27.832 28.738 -0.086 0.000 0.902 23 Q HN 0.333 nan 8.270 nan 0.000 0.425 24 V N 1.006 120.842 119.914 -0.129 0.000 2.358 24 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 24 V C 2.120 178.201 176.094 -0.022 0.000 1.047 24 V CA 1.749 64.013 62.300 -0.061 0.000 1.035 24 V CB -0.445 31.328 31.823 -0.082 0.000 0.658 24 V HN 0.380 nan 8.190 nan 0.000 0.452 25 E N -0.695 119.459 120.200 -0.076 0.000 2.077 25 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 25 E C 2.229 178.954 176.600 0.208 0.000 0.989 25 E CA 1.547 57.963 56.400 0.026 0.000 0.800 25 E CB -0.193 29.492 29.700 -0.025 0.000 0.746 25 E HN 0.638 nan 8.360 nan 0.000 0.452 26 Y N 0.315 120.669 120.300 0.090 0.000 2.293 26 Y HA -0.081 4.469 4.550 -0.000 0.000 0.291 26 Y C 2.347 178.282 175.900 0.058 0.000 1.137 26 Y CA 0.501 58.650 58.100 0.082 0.000 1.202 26 Y CB -1.120 37.390 38.460 0.085 0.000 0.990 26 Y HN 0.032 nan 8.280 nan 0.000 0.537 27 A N -0.098 122.842 122.820 0.199 0.000 1.908 27 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 27 A C 2.486 180.140 177.584 0.117 0.000 1.181 27 A CA 1.962 54.075 52.037 0.127 0.000 0.627 27 A CB -1.140 17.911 19.000 0.086 0.000 0.818 27 A HN 0.234 nan 8.150 nan 0.000 0.445 28 V N 0.401 120.386 119.914 0.118 0.000 2.490 28 V HA -0.244 3.876 4.120 -0.000 0.000 0.250 28 V C 2.481 178.638 176.094 0.104 0.000 1.061 28 V CA 2.046 64.409 62.300 0.105 0.000 1.064 28 V CB -0.641 31.240 31.823 0.098 0.000 0.670 28 V HN 0.413 nan 8.190 nan 0.000 0.461 29 K N 0.742 121.215 120.400 0.122 0.000 2.032 29 K HA -0.120 4.200 4.320 -0.000 0.000 0.209 29 K C 2.343 178.988 176.600 0.075 0.000 1.048 29 K CA 1.703 58.046 56.287 0.094 0.000 0.927 29 K CB -0.931 31.622 32.500 0.089 0.000 0.712 29 K HN 0.487 nan 8.250 nan 0.000 0.441 30 A N 1.071 123.939 122.820 0.081 0.000 1.940 30 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 30 A C 2.503 180.132 177.584 0.074 0.000 1.176 30 A CA 1.796 53.874 52.037 0.069 0.000 0.631 30 A CB -0.599 18.443 19.000 0.070 0.000 0.814 30 A HN 0.076 nan 8.150 nan 0.000 0.446 31 V N 0.113 120.077 119.914 0.083 0.000 2.239 31 V HA -0.252 3.868 4.120 -0.000 0.000 0.242 31 V C 2.276 178.417 176.094 0.077 0.000 1.038 31 V CA 2.068 64.421 62.300 0.089 0.000 1.002 31 V CB -1.151 30.729 31.823 0.095 0.000 0.641 31 V HN 0.654 nan 8.190 nan 0.000 0.449 32 E N 0.664 120.907 120.200 0.070 0.000 2.233 32 E HA -0.273 4.077 4.350 -0.000 0.000 0.199 32 E C 1.912 178.541 176.600 0.048 0.000 1.004 32 E CA 1.307 57.742 56.400 0.058 0.000 0.819 32 E CB -0.360 29.373 29.700 0.056 0.000 0.738 32 E HN 0.547 nan 8.360 nan 0.000 0.478 33 N N 0.945 119.675 118.700 0.050 0.000 2.467 33 N HA -0.041 4.699 4.740 -0.000 0.000 0.184 33 N C 0.493 176.030 175.510 0.046 0.000 1.106 33 N CA 0.294 53.368 53.050 0.041 0.000 0.892 33 N CB 0.270 38.780 38.487 0.038 0.000 0.969 33 N HN 0.056 nan 8.380 nan 0.000 0.454 34 G N -0.610 108.226 108.800 0.059 0.000 2.547 34 G HA2 0.198 4.158 3.960 -0.000 0.000 0.291 34 G HA3 0.198 4.158 3.960 -0.000 0.000 0.291 34 G C -0.353 174.583 174.900 0.060 0.000 1.211 34 G CA -0.271 44.870 45.100 0.067 0.000 0.950 34 G HN 0.041 nan 8.290 nan 0.000 0.504 35 T N -0.161 114.433 114.554 0.066 0.000 2.937 35 T HA 0.245 4.595 4.350 -0.000 0.000 0.316 35 T C 0.865 175.597 174.700 0.052 0.000 1.079 35 T CA 0.585 62.720 62.100 0.057 0.000 1.131 35 T CB 0.547 69.453 68.868 0.064 0.000 1.000 35 T HN 0.558 nan 8.240 nan 0.000 0.549 36 T N 2.299 116.875 114.554 0.037 0.000 2.897 36 T HA 0.506 4.856 4.350 -0.000 0.000 0.294 36 T C -0.373 174.350 174.700 0.039 0.000 1.004 36 T CA -0.629 61.490 62.100 0.032 0.000 1.106 36 T CB 0.081 68.957 68.868 0.013 0.000 0.949 36 T HN 0.708 nan 8.240 nan 0.000 0.520 37 S N 4.552 120.279 115.700 0.046 0.000 2.541 37 S HA 0.776 5.246 4.470 -0.000 0.000 0.271 37 S C -0.738 173.898 174.600 0.060 0.000 1.133 37 S CA -0.995 57.238 58.200 0.055 0.000 0.876 37 S CB 1.099 64.330 63.200 0.052 0.000 1.105 37 S HN 0.950 nan 8.310 nan 0.000 0.470 38 I N -1.661 118.953 120.570 0.075 0.000 3.174 38 I HA 1.007 5.177 4.170 -0.000 0.000 0.313 38 I C -0.289 175.879 176.117 0.085 0.000 1.155 38 I CA -1.245 60.092 61.300 0.060 0.000 0.977 38 I CB 1.985 40.005 38.000 0.034 0.000 1.248 38 I HN 0.901 nan 8.210 nan 0.000 0.453 39 G N 2.828 111.640 108.800 0.020 0.000 2.662 39 G HA2 0.747 4.707 3.960 -0.000 0.000 0.302 39 G HA3 0.747 4.707 3.960 -0.000 0.000 0.302 39 G C -1.462 173.366 174.900 -0.121 0.000 1.389 39 G CA -0.618 44.434 45.100 -0.080 0.000 0.998 39 G HN 0.596 nan 8.290 nan 0.000 0.502 40 I N 1.528 121.979 120.570 -0.198 0.000 2.439 40 I HA 0.321 4.491 4.170 -0.000 0.000 0.285 40 I C 0.033 176.053 176.117 -0.163 0.000 1.021 40 I CA -0.753 60.469 61.300 -0.131 0.000 1.091 40 I CB 2.358 40.304 38.000 -0.090 0.000 1.242 40 I HN 0.357 nan 8.210 nan 0.000 0.439 41 K N 7.150 127.480 120.400 -0.117 0.000 2.273 41 K HA 0.345 4.665 4.320 -0.000 0.000 0.287 41 K C 0.043 176.591 176.600 -0.086 0.000 1.089 41 K CA -0.507 55.711 56.287 -0.115 0.000 0.909 41 K CB 0.494 32.937 32.500 -0.096 0.000 1.123 41 K HN 0.863 nan 8.250 nan 0.000 0.473 42 C N 1.908 121.160 119.300 -0.081 0.000 2.590 42 C HA 0.235 4.695 4.460 -0.000 0.000 0.354 42 C C 1.747 176.701 174.990 -0.059 0.000 1.622 42 C CA -0.293 58.691 59.018 -0.056 0.000 2.050 42 C CB -0.225 27.496 27.740 -0.033 0.000 1.960 42 C HN 0.976 nan 8.230 nan 0.000 0.550 43 N N 0.556 119.227 118.700 -0.047 0.000 2.520 43 N HA -0.094 4.646 4.740 -0.000 0.000 0.185 43 N C 0.037 175.514 175.510 -0.056 0.000 1.068 43 N CA 1.246 54.266 53.050 -0.050 0.000 0.911 43 N CB -0.331 38.134 38.487 -0.038 0.000 0.961 43 N HN 0.917 nan 8.380 nan 0.000 0.446 44 D N -1.254 119.111 120.400 -0.058 0.000 2.996 44 D HA 0.266 4.906 4.640 -0.000 0.000 0.343 44 D C 0.189 176.448 176.300 -0.069 0.000 1.574 44 D CA -0.417 53.545 54.000 -0.063 0.000 0.773 44 D CB 0.328 41.092 40.800 -0.060 0.000 1.241 44 D HN 0.278 nan 8.370 nan 0.000 0.469 45 G N -0.744 108.015 108.800 -0.068 0.000 2.344 45 G HA2 0.522 4.482 3.960 -0.000 0.000 0.282 45 G HA3 0.522 4.482 3.960 -0.000 0.000 0.282 45 G C -1.629 173.225 174.900 -0.076 0.000 1.281 45 G CA -0.049 45.014 45.100 -0.060 0.000 0.877 45 G HN 0.853 nan 8.290 nan 0.000 0.494 46 V N -3.044 116.813 119.914 -0.094 0.000 3.087 46 V HA 0.912 5.032 4.120 -0.000 0.000 0.306 46 V C -0.738 175.166 176.094 -0.315 0.000 1.187 46 V CA -1.044 61.111 62.300 -0.240 0.000 0.999 46 V CB 1.446 33.061 31.823 -0.347 0.000 1.049 46 V HN 1.193 nan 8.190 nan 0.000 0.431 47 V N 2.602 122.255 119.914 -0.434 0.000 2.604 47 V HA 0.671 4.791 4.120 -0.000 0.000 0.305 47 V C -0.941 174.825 176.094 -0.547 0.000 1.043 47 V CA -0.273 61.836 62.300 -0.319 0.000 0.888 47 V CB 1.682 33.436 31.823 -0.114 0.000 0.995 47 V HN 0.797 nan 8.190 nan 0.000 0.429 48 F N 2.409 122.359 119.950 -0.001 0.000 2.495 48 F HA 0.859 5.386 4.527 -0.000 0.000 0.327 48 F C 0.361 176.142 175.800 -0.030 0.000 1.103 48 F CA -0.540 57.453 58.000 -0.011 0.000 0.949 48 F CB 2.102 41.100 39.000 -0.004 0.000 1.142 48 F HN 0.602 nan 8.300 nan 0.000 0.457 49 A N 2.201 125.115 122.820 0.157 0.000 2.475 49 A HA 0.895 5.215 4.320 -0.000 0.000 0.301 49 A C -1.785 175.854 177.584 0.091 0.000 1.059 49 A CA -0.872 51.222 52.037 0.096 0.000 0.710 49 A CB 2.059 21.100 19.000 0.068 0.000 1.288 49 A HN 0.687 nan 8.150 nan 0.000 0.408 50 V N 0.745 120.706 119.914 0.078 0.000 3.012 50 V HA 0.485 4.605 4.120 -0.000 0.000 0.307 50 V C -0.739 175.404 176.094 0.083 0.000 1.166 50 V CA -0.559 61.781 62.300 0.066 0.000 0.974 50 V CB 1.963 33.809 31.823 0.039 0.000 1.040 50 V HN 1.061 nan 8.190 nan 0.000 0.428 51 E N 4.251 124.498 120.200 0.077 0.000 2.229 51 E HA 0.377 4.727 4.350 -0.000 0.000 0.283 51 E C -0.875 175.794 176.600 0.116 0.000 1.030 51 E CA -0.446 56.022 56.400 0.113 0.000 0.836 51 E CB 0.872 30.581 29.700 0.014 0.000 1.068 51 E HN 0.542 nan 8.360 nan 0.000 0.401 52 K N 5.486 125.978 120.400 0.155 0.000 2.530 52 K HA 0.287 4.607 4.320 -0.000 0.000 0.230 52 K C -0.592 176.075 176.600 0.112 0.000 1.002 52 K CA -0.442 55.902 56.287 0.095 0.000 1.014 52 K CB 0.913 33.441 32.500 0.046 0.000 1.286 52 K HN 0.517 nan 8.250 nan 0.000 0.480 53 L N 4.033 125.326 121.223 0.117 0.000 2.513 53 L HA 0.061 4.401 4.340 -0.000 0.000 0.272 53 L C 0.339 177.262 176.870 0.088 0.000 1.187 53 L CA -0.170 54.747 54.840 0.128 0.000 0.895 53 L CB 0.167 42.295 42.059 0.115 0.000 1.147 53 L HN 0.399 nan 8.230 nan 0.000 0.483 54 I N 3.809 124.431 120.570 0.088 0.000 2.243 54 I HA 0.007 4.177 4.170 -0.000 0.000 0.297 54 I C 1.526 177.677 176.117 0.056 0.000 1.161 54 I CA 0.265 61.597 61.300 0.053 0.000 1.298 54 I CB 0.028 38.050 38.000 0.037 0.000 1.475 54 I HN 0.631 nan 8.210 nan 0.000 0.561 55 T N 2.806 117.389 114.554 0.048 0.000 2.977 55 T HA -0.054 4.296 4.350 -0.000 0.000 0.271 55 T C 0.914 175.635 174.700 0.034 0.000 1.105 55 T CA 1.151 63.277 62.100 0.043 0.000 1.116 55 T CB 0.019 68.909 68.868 0.037 0.000 0.878 55 T HN 0.734 nan 8.240 nan 0.000 0.509 56 S N -1.170 114.548 115.700 0.029 0.000 2.627 56 S HA 0.342 4.812 4.470 -0.000 0.000 0.268 56 S C -0.331 174.279 174.600 0.018 0.000 1.130 56 S CA -0.936 57.277 58.200 0.023 0.000 0.819 56 S CB 1.020 64.231 63.200 0.019 0.000 1.100 56 S HN -0.220 nan 8.310 nan 0.000 0.465 57 K N 0.807 121.216 120.400 0.014 0.000 2.504 57 K HA 0.245 4.565 4.320 -0.000 0.000 0.195 57 K C 1.503 178.107 176.600 0.006 0.000 1.036 57 K CA 0.491 56.783 56.287 0.009 0.000 0.984 57 K CB -0.739 31.766 32.500 0.009 0.000 0.788 57 K HN 0.627 nan 8.250 nan 0.000 0.488 58 L N 0.301 121.529 121.223 0.008 0.000 2.313 58 L HA -0.051 4.289 4.340 -0.000 0.000 0.214 58 L C 0.371 177.244 176.870 0.006 0.000 1.119 58 L CA -0.026 54.818 54.840 0.007 0.000 0.809 58 L CB -0.194 41.870 42.059 0.008 0.000 0.933 58 L HN -0.020 nan 8.230 nan 0.000 0.449 59 L N 0.492 121.720 121.223 0.007 0.000 2.462 59 L HA 0.030 4.370 4.340 -0.000 0.000 0.272 59 L C 0.126 176.995 176.870 -0.001 0.000 1.166 59 L CA 0.517 55.361 54.840 0.005 0.000 0.880 59 L CB 0.559 42.623 42.059 0.009 0.000 1.142 59 L HN -0.233 nan 8.230 nan 0.000 0.473 60 V N 6.381 126.293 119.914 -0.003 0.000 2.585 60 V HA 0.125 4.245 4.120 -0.000 0.000 0.296 60 V C -1.809 174.276 176.094 -0.015 0.000 1.035 60 V CA -1.220 61.074 62.300 -0.009 0.000 1.084 60 V CB 0.440 32.257 31.823 -0.010 0.000 0.953 60 V HN 0.685 nan 8.190 nan 0.000 0.483 61 P HA 0.158 nan 4.420 nan 0.000 0.271 61 P C 0.071 177.352 177.300 -0.032 0.000 1.216 61 P CA 0.003 63.086 63.100 -0.029 0.000 0.776 61 P CB 0.354 32.035 31.700 -0.032 0.000 0.881 62 Q N -0.646 119.131 119.800 -0.037 0.000 2.452 62 Q HA -0.228 4.112 4.340 -0.000 0.000 0.248 62 Q C 0.704 176.678 176.000 -0.044 0.000 0.874 62 Q CA 1.273 57.052 55.803 -0.041 0.000 1.208 62 Q CB -1.359 27.354 28.738 -0.042 0.000 1.569 62 Q HN 0.547 nan 8.270 nan 0.000 0.579 63 K N 0.570 120.951 120.400 -0.032 0.000 2.312 63 K HA 0.168 4.488 4.320 -0.000 0.000 0.230 63 K C 0.678 177.264 176.600 -0.023 0.000 1.048 63 K CA -0.024 56.245 56.287 -0.031 0.000 0.938 63 K CB -0.290 32.198 32.500 -0.020 0.000 1.139 63 K HN 0.242 nan 8.250 nan 0.000 0.461 64 N N 3.305 122.001 118.700 -0.006 0.000 2.377 64 N HA -0.061 4.679 4.740 -0.000 0.000 0.299 64 N C -0.391 175.128 175.510 0.015 0.000 1.251 64 N CA 0.240 53.295 53.050 0.009 0.000 1.130 64 N CB -0.379 38.120 38.487 0.020 0.000 1.487 64 N HN -0.034 nan 8.380 nan 0.000 0.490 65 V N 2.062 121.979 119.914 0.005 0.000 2.585 65 V HA -0.048 4.072 4.120 -0.000 0.000 0.296 65 V C 1.531 177.661 176.094 0.059 0.000 1.035 65 V CA 0.298 62.614 62.300 0.026 0.000 1.084 65 V CB 1.100 32.904 31.823 -0.032 0.000 0.953 65 V HN 0.452 nan 8.190 nan 0.000 0.483 66 K N 3.561 124.002 120.400 0.070 0.000 2.121 66 K HA 0.267 4.587 4.320 -0.000 0.000 0.203 66 K C 0.513 177.080 176.600 -0.055 0.000 1.041 66 K CA 0.286 56.570 56.287 -0.005 0.000 0.969 66 K CB 0.109 32.581 32.500 -0.047 0.000 0.799 66 K HN 0.462 nan 8.250 nan 0.000 0.456 67 I N 2.696 123.288 120.570 0.037 0.000 2.775 67 I HA -0.154 4.016 4.170 -0.000 0.000 0.290 67 I C 0.230 176.395 176.117 0.081 0.000 1.203 67 I CA 0.823 62.113 61.300 -0.017 0.000 1.433 67 I CB 0.267 38.250 38.000 -0.028 0.000 1.354 67 I HN 0.191 nan 8.210 nan 0.000 0.579 68 Q N 4.318 124.069 119.800 -0.081 0.000 2.433 68 Q HA 0.656 4.996 4.340 -0.000 0.000 0.279 68 Q C -1.238 174.608 176.000 -0.257 0.000 1.105 68 Q CA -0.897 54.876 55.803 -0.050 0.000 0.815 68 Q CB 3.242 31.988 28.738 0.013 0.000 1.403 68 Q HN 0.499 nan 8.270 nan 0.000 0.435 69 V N 1.601 121.369 119.914 -0.243 0.000 2.581 69 V HA 0.545 4.665 4.120 -0.000 0.000 0.303 69 V C -1.136 174.805 176.094 -0.254 0.000 1.041 69 V CA -0.502 61.547 62.300 -0.418 0.000 0.907 69 V CB 1.847 33.448 31.823 -0.370 0.000 0.994 69 V HN 0.544 nan 8.190 nan 0.000 0.442 70 V N 6.684 126.402 119.914 -0.326 0.000 2.384 70 V HA 0.478 4.598 4.120 -0.000 0.000 0.287 70 V C 0.295 176.228 176.094 -0.269 0.000 1.020 70 V CA 0.556 62.687 62.300 -0.281 0.000 0.850 70 V CB 0.661 32.230 31.823 -0.424 0.000 0.987 70 V HN 1.234 nan 8.190 nan 0.000 0.436 71 D N 3.818 124.146 120.400 -0.121 0.000 3.935 71 D HA -0.257 4.383 4.640 -0.000 0.000 0.149 71 D C 1.223 177.530 176.300 0.011 0.000 0.932 71 D CA 2.191 56.180 54.000 -0.019 0.000 1.083 71 D CB -0.285 40.549 40.800 0.056 0.000 0.549 71 D HN 0.600 nan 8.370 nan 0.000 0.577 72 R N -1.803 118.767 120.500 0.117 0.000 2.513 72 R HA 0.200 4.540 4.340 -0.000 0.000 0.245 72 R C 0.888 177.292 176.300 0.172 0.000 0.908 72 R CA 0.642 56.815 56.100 0.122 0.000 1.023 72 R CB 0.354 30.721 30.300 0.112 0.000 1.338 72 R HN 0.562 nan 8.270 nan 0.000 0.575 73 H N -0.868 118.186 119.070 -0.026 0.000 2.755 73 H HA 0.332 4.888 4.556 -0.000 0.000 0.273 73 H C 0.112 175.433 175.328 -0.012 0.000 1.055 73 H CA -0.180 55.870 56.048 0.004 0.000 1.191 73 H CB 0.635 30.393 29.762 -0.007 0.000 1.536 73 H HN -0.033 nan 8.280 nan 0.000 0.529 74 I N 1.536 121.816 120.570 -0.483 0.000 2.433 74 I HA 0.490 4.660 4.170 -0.000 0.000 0.292 74 I C 0.175 176.052 176.117 -0.399 0.000 1.001 74 I CA -0.839 60.165 61.300 -0.493 0.000 1.119 74 I CB 2.176 39.630 38.000 -0.910 0.000 1.289 74 I HN 0.180 nan 8.210 nan 0.000 0.438 75 G N 4.595 113.240 108.800 -0.260 0.000 2.452 75 G HA2 0.599 4.559 3.960 -0.000 0.000 0.324 75 G HA3 0.599 4.559 3.960 -0.000 0.000 0.324 75 G C -1.273 173.228 174.900 -0.664 0.000 1.214 75 G CA -0.241 44.540 45.100 -0.531 0.000 0.947 75 G HN 0.664 nan 8.290 nan 0.000 0.478 76 C N 0.683 119.660 119.300 -0.537 0.000 2.626 76 C HA 0.821 5.281 4.460 -0.000 0.000 0.310 76 C C -0.298 174.498 174.990 -0.325 0.000 1.191 76 C CA -0.689 58.151 59.018 -0.297 0.000 1.517 76 C CB 1.085 28.797 27.740 -0.046 0.000 2.102 76 C HN 0.648 nan 8.230 nan 0.000 0.479 77 V N 4.052 123.828 119.914 -0.229 0.000 2.851 77 V HA 0.806 4.926 4.120 -0.000 0.000 0.307 77 V C -1.814 174.193 176.094 -0.145 0.000 1.129 77 V CA -0.311 61.800 62.300 -0.315 0.000 0.932 77 V CB 1.991 33.727 31.823 -0.145 0.000 1.024 77 V HN 0.934 nan 8.190 nan 0.000 0.426 78 Y N 2.192 122.528 120.300 0.059 0.000 2.615 78 Y HA 0.887 5.437 4.550 -0.000 0.000 0.341 78 Y C -0.414 175.529 175.900 0.071 0.000 1.089 78 Y CA -1.388 56.754 58.100 0.071 0.000 1.049 78 Y CB 1.621 40.119 38.460 0.063 0.000 1.296 78 Y HN 0.399 nan 8.280 nan 0.000 0.470 79 S N 0.363 116.238 115.700 0.291 0.000 2.513 79 S HA 0.862 5.332 4.470 -0.000 0.000 0.299 79 S C 0.175 174.894 174.600 0.197 0.000 1.087 79 S CA -0.069 58.252 58.200 0.201 0.000 1.012 79 S CB 1.295 64.572 63.200 0.129 0.000 1.044 79 S HN 1.597 nan 8.310 nan 0.000 0.485 80 G N 1.460 110.360 108.800 0.166 0.000 2.317 80 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.196 80 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.196 80 G C -1.330 173.645 174.900 0.125 0.000 1.255 80 G CA -1.070 44.108 45.100 0.129 0.000 1.243 80 G HN 0.666 nan 8.290 nan 0.000 0.535 81 L N 2.677 123.957 121.223 0.095 0.000 2.515 81 L HA 0.193 4.533 4.340 -0.000 0.000 0.281 81 L C 2.193 179.109 176.870 0.077 0.000 1.131 81 L CA -0.665 54.218 54.840 0.072 0.000 0.905 81 L CB 0.099 42.182 42.059 0.041 0.000 1.246 81 L HN 0.430 nan 8.230 nan 0.000 0.463 82 I N 3.947 124.593 120.570 0.127 0.000 2.118 82 I HA -0.212 3.958 4.170 -0.000 0.000 0.241 82 I C -0.113 176.057 176.117 0.089 0.000 1.070 82 I CA 1.807 63.222 61.300 0.191 0.000 1.327 82 I CB -1.863 36.257 38.000 0.200 0.000 1.034 82 I HN 0.493 nan 8.210 nan 0.000 0.405 83 P HA -0.161 nan 4.420 nan 0.000 0.216 83 P C 1.092 178.413 177.300 0.034 0.000 1.153 83 P CA 1.633 64.761 63.100 0.047 0.000 0.858 83 P CB -0.040 31.675 31.700 0.027 0.000 0.789 84 D N -1.222 119.188 120.400 0.015 0.000 2.144 84 D HA -0.102 4.538 4.640 -0.000 0.000 0.199 84 D C 2.224 178.548 176.300 0.040 0.000 0.984 84 D CA 1.619 55.664 54.000 0.074 0.000 0.834 84 D CB -1.097 39.745 40.800 0.070 0.000 0.955 84 D HN 0.127 nan 8.370 nan 0.000 0.465 85 G N 0.207 108.809 108.800 -0.330 0.000 2.418 85 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 85 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 85 G C 1.692 176.217 174.900 -0.624 0.000 1.158 85 G CA 0.365 44.809 45.100 -1.093 0.000 0.771 85 G HN 0.204 nan 8.290 nan 0.000 0.545 86 R N -0.774 119.619 120.500 -0.179 0.000 2.075 86 R HA -0.076 4.264 4.340 -0.000 0.000 0.232 86 R C 2.349 178.683 176.300 0.057 0.000 1.126 86 R CA 1.349 57.477 56.100 0.046 0.000 0.963 86 R CB -0.526 29.842 30.300 0.114 0.000 0.858 86 R HN 0.516 nan 8.270 nan 0.000 0.435 87 H N 0.822 119.904 119.070 0.019 0.000 2.387 87 H HA -0.142 4.414 4.556 -0.000 0.000 0.299 87 H C 1.778 177.169 175.328 0.104 0.000 1.099 87 H CA 1.545 57.653 56.048 0.100 0.000 1.315 87 H CB -0.114 29.753 29.762 0.174 0.000 1.380 87 H HN 0.062 nan 8.280 nan 0.000 0.513 88 L N -0.335 120.851 121.223 -0.062 0.000 2.056 88 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 88 L C 2.356 179.053 176.870 -0.288 0.000 1.078 88 L CA 1.184 55.844 54.840 -0.300 0.000 0.749 88 L CB -0.765 41.015 42.059 -0.465 0.000 0.901 88 L HN 0.239 nan 8.230 nan 0.000 0.433 89 V N 0.042 119.860 119.914 -0.161 0.000 2.307 89 V HA -0.307 3.813 4.120 -0.000 0.000 0.245 89 V C 2.238 178.271 176.094 -0.103 0.000 1.045 89 V CA 2.142 64.392 62.300 -0.083 0.000 1.024 89 V CB -0.840 31.003 31.823 0.034 0.000 0.651 89 V HN 0.555 nan 8.190 nan 0.000 0.449 90 N N -0.093 118.550 118.700 -0.094 0.000 2.137 90 N HA -0.273 4.467 4.740 -0.000 0.000 0.190 90 N C 2.006 177.413 175.510 -0.172 0.000 1.017 90 N CA 1.413 54.410 53.050 -0.088 0.000 0.859 90 N CB -0.156 38.308 38.487 -0.037 0.000 1.002 90 N HN 0.269 nan 8.380 nan 0.000 0.428 91 R N 0.942 121.255 120.500 -0.312 0.000 2.148 91 R HA 0.010 4.350 4.340 -0.000 0.000 0.223 91 R C 2.011 178.080 176.300 -0.386 0.000 1.088 91 R CA 1.257 57.079 56.100 -0.463 0.000 0.985 91 R CB -0.710 29.050 30.300 -0.901 0.000 0.880 91 R HN 0.190 nan 8.270 nan 0.000 0.451 92 G N -0.078 108.543 108.800 -0.299 0.000 2.403 92 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 92 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 92 G C 1.361 176.272 174.900 0.018 0.000 1.154 92 G CA 0.417 45.421 45.100 -0.160 0.000 0.784 92 G HN 0.310 nan 8.290 nan 0.000 0.538 93 R N 0.646 121.127 120.500 -0.031 0.000 2.091 93 R HA -0.062 4.278 4.340 -0.000 0.000 0.238 93 R C 2.582 178.871 176.300 -0.019 0.000 1.136 93 R CA 1.699 57.787 56.100 -0.019 0.000 0.959 93 R CB -0.261 30.019 30.300 -0.033 0.000 0.856 93 R HN 0.521 nan 8.270 nan 0.000 0.437 94 E N 0.193 120.358 120.200 -0.058 0.000 2.072 94 E HA -0.193 4.157 4.350 -0.000 0.000 0.190 94 E C 1.856 178.435 176.600 -0.035 0.000 0.982 94 E CA 0.788 57.159 56.400 -0.049 0.000 0.803 94 E CB -0.044 29.609 29.700 -0.080 0.000 0.755 94 E HN 0.195 nan 8.360 nan 0.000 0.453 95 E N 1.264 121.420 120.200 -0.074 0.000 2.118 95 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 95 E C 1.876 178.516 176.600 0.067 0.000 0.992 95 E CA 1.483 57.851 56.400 -0.054 0.000 0.804 95 E CB -0.199 29.394 29.700 -0.178 0.000 0.741 95 E HN 0.289 nan 8.360 nan 0.000 0.458 96 A N 0.386 123.265 122.820 0.098 0.000 1.872 96 A HA 0.081 4.401 4.320 -0.000 0.000 0.214 96 A C 2.411 180.091 177.584 0.161 0.000 1.187 96 A CA 1.702 53.830 52.037 0.151 0.000 0.614 96 A CB -0.953 18.109 19.000 0.103 0.000 0.826 96 A HN 0.339 nan 8.150 nan 0.000 0.442 97 A N -0.063 122.811 122.820 0.090 0.000 1.883 97 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 97 A C 2.540 180.164 177.584 0.065 0.000 1.186 97 A CA 2.531 54.609 52.037 0.068 0.000 0.624 97 A CB -1.109 17.908 19.000 0.029 0.000 0.822 97 A HN 0.836 nan 8.150 nan 0.000 0.444 98 S N -1.446 114.288 115.700 0.056 0.000 2.370 98 S HA -0.214 4.256 4.470 -0.000 0.000 0.226 98 S C 1.844 176.460 174.600 0.026 0.000 1.033 98 S CA 1.784 59.996 58.200 0.020 0.000 1.011 98 S CB -0.592 62.618 63.200 0.016 0.000 0.852 98 S HN 0.575 nan 8.310 nan 0.000 0.457 99 F N 2.286 122.238 119.950 0.003 0.000 2.075 99 F HA 0.042 4.569 4.527 -0.000 0.000 0.297 99 F C 2.437 178.275 175.800 0.064 0.000 1.113 99 F CA 2.106 60.153 58.000 0.079 0.000 1.218 99 F CB -0.508 38.597 39.000 0.175 0.000 0.984 99 F HN 0.205 nan 8.300 nan 0.000 0.472 100 K N 0.697 121.286 120.400 0.315 0.000 2.057 100 K HA -0.270 4.050 4.320 -0.000 0.000 0.207 100 K C 2.344 178.947 176.600 0.006 0.000 1.049 100 K CA 1.745 58.146 56.287 0.189 0.000 0.931 100 K CB -0.326 32.275 32.500 0.169 0.000 0.714 100 K HN 0.265 nan 8.250 nan 0.000 0.440 101 K N 0.473 120.850 120.400 -0.037 0.000 2.044 101 K HA -0.200 4.120 4.320 -0.000 0.000 0.210 101 K C 2.134 178.628 176.600 -0.176 0.000 1.049 101 K CA 1.671 57.906 56.287 -0.087 0.000 0.927 101 K CB -0.150 32.301 32.500 -0.082 0.000 0.713 101 K HN 0.168 nan 8.250 nan 0.000 0.443 102 L N -0.196 120.816 121.223 -0.351 0.000 2.209 102 L HA -0.011 4.329 4.340 -0.000 0.000 0.207 102 L C 1.069 177.614 176.870 -0.542 0.000 1.094 102 L CA 1.391 55.910 54.840 -0.535 0.000 0.790 102 L CB -0.013 41.537 42.059 -0.848 0.000 0.932 102 L HN 0.198 nan 8.230 nan 0.000 0.447 103 Y N -1.306 118.828 120.300 -0.276 0.000 2.467 103 Y HA 0.238 4.788 4.550 -0.000 0.000 0.250 103 Y C 1.739 177.564 175.900 -0.126 0.000 1.155 103 Y CA -0.121 57.815 58.100 -0.272 0.000 1.249 103 Y CB 0.015 38.137 38.460 -0.562 0.000 1.146 103 Y HN 0.114 nan 8.280 nan 0.000 0.524 104 K N 0.022 120.439 120.400 0.029 0.000 4.770 104 K HA -0.276 4.044 4.320 -0.000 0.000 0.417 104 K C 0.536 177.187 176.600 0.085 0.000 0.474 104 K CA 2.024 58.337 56.287 0.044 0.000 1.797 104 K CB -1.746 30.773 32.500 0.032 0.000 1.001 104 K HN 0.325 nan 8.250 nan 0.000 0.567 105 T N 2.939 117.573 114.554 0.134 0.000 2.851 105 T HA 0.364 4.714 4.350 -0.000 0.000 0.298 105 T C -2.522 172.314 174.700 0.228 0.000 0.977 105 T CA -1.591 60.598 62.100 0.149 0.000 1.126 105 T CB 0.730 69.693 68.868 0.158 0.000 0.916 105 T HN 0.233 nan 8.240 nan 0.000 0.529 106 P HA 0.076 nan 4.420 nan 0.000 0.265 106 P C 0.305 177.656 177.300 0.085 0.000 1.187 106 P CA -0.273 62.841 63.100 0.025 0.000 0.766 106 P CB 0.380 31.887 31.700 -0.323 0.000 0.820 107 I N 4.386 125.025 120.570 0.115 0.000 2.662 107 I HA 0.023 4.193 4.170 -0.000 0.000 0.285 107 I C -2.012 174.059 176.117 -0.076 0.000 1.161 107 I CA -1.936 59.200 61.300 -0.272 0.000 1.415 107 I CB 0.306 38.065 38.000 -0.402 0.000 1.385 107 I HN 0.213 nan 8.210 nan 0.000 0.552 108 P HA -0.006 nan 4.420 nan 0.000 0.265 108 P C 0.555 177.811 177.300 -0.074 0.000 1.193 108 P CA -0.213 62.840 63.100 -0.078 0.000 0.765 108 P CB 0.526 32.163 31.700 -0.105 0.000 0.823 109 I N 5.878 126.433 120.570 -0.025 0.000 2.194 109 I HA -0.180 3.990 4.170 -0.000 0.000 0.246 109 I C -0.737 175.360 176.117 -0.033 0.000 1.093 109 I CA 1.713 63.033 61.300 0.032 0.000 1.355 109 I CB -2.551 35.548 38.000 0.164 0.000 1.046 109 I HN 0.473 nan 8.210 nan 0.000 0.413 110 P HA -0.142 nan 4.420 nan 0.000 0.215 110 P C 1.702 178.906 177.300 -0.161 0.000 1.157 110 P CA 2.151 65.172 63.100 -0.131 0.000 0.868 110 P CB -0.063 31.605 31.700 -0.054 0.000 0.788 111 A N -1.199 121.538 122.820 -0.140 0.000 1.933 111 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 111 A C 2.120 179.586 177.584 -0.196 0.000 1.175 111 A CA 1.389 53.327 52.037 -0.164 0.000 0.628 111 A CB -1.875 16.967 19.000 -0.263 0.000 0.814 111 A HN 0.171 nan 8.150 nan 0.000 0.444 112 F N 1.056 120.803 119.950 -0.339 0.000 2.171 112 F HA -0.042 4.485 4.527 -0.000 0.000 0.300 112 F C 2.437 177.980 175.800 -0.428 0.000 1.090 112 F CA 0.997 58.786 58.000 -0.351 0.000 1.293 112 F CB -0.398 38.420 39.000 -0.304 0.000 1.013 112 F HN 0.259 nan 8.300 nan 0.000 0.486 113 A N 0.043 122.623 122.820 -0.399 0.000 1.865 113 A HA -0.302 4.018 4.320 -0.000 0.000 0.217 113 A C 1.937 178.966 177.584 -0.925 0.000 1.191 113 A CA 2.230 53.840 52.037 -0.711 0.000 0.623 113 A CB -1.423 16.943 19.000 -1.057 0.000 0.826 113 A HN 0.503 nan 8.150 nan 0.000 0.444 114 D N -1.554 118.494 120.400 -0.587 0.000 2.219 114 D HA -0.121 4.519 4.640 -0.000 0.000 0.205 114 D C 2.180 178.309 176.300 -0.286 0.000 0.970 114 D CA 0.782 54.602 54.000 -0.301 0.000 0.851 114 D CB 0.062 40.844 40.800 -0.030 0.000 0.943 114 D HN 0.178 nan 8.370 nan 0.000 0.488 115 R N -0.013 120.258 120.500 -0.381 0.000 2.073 115 R HA -0.057 4.283 4.340 -0.000 0.000 0.234 115 R C 2.431 178.473 176.300 -0.430 0.000 1.134 115 R CA 0.658 56.548 56.100 -0.348 0.000 0.952 115 R CB -0.932 29.131 30.300 -0.396 0.000 0.850 115 R HN 0.358 nan 8.270 nan 0.000 0.433 116 L N -0.454 120.342 121.223 -0.712 0.000 2.083 116 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 116 L C 2.498 179.146 176.870 -0.369 0.000 1.083 116 L CA 1.495 55.946 54.840 -0.648 0.000 0.752 116 L CB -0.981 40.504 42.059 -0.957 0.000 0.899 116 L HN 0.328 nan 8.230 nan 0.000 0.433 117 G N -0.765 107.817 108.800 -0.365 0.000 2.459 117 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 117 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 117 G C 1.462 176.357 174.900 -0.009 0.000 1.183 117 G CA 0.241 45.285 45.100 -0.093 0.000 0.776 117 G HN 0.293 nan 8.290 nan 0.000 0.552 118 Q N -0.592 119.203 119.800 -0.008 0.000 2.124 118 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 118 Q C 2.188 178.244 176.000 0.093 0.000 0.977 118 Q CA 1.141 56.967 55.803 0.039 0.000 0.850 118 Q CB -0.479 28.279 28.738 0.034 0.000 0.901 118 Q HN 0.653 nan 8.270 nan 0.000 0.429 119 Y N 1.282 121.536 120.300 -0.077 0.000 2.109 119 Y HA -0.199 4.351 4.550 -0.000 0.000 0.285 119 Y C 2.308 178.264 175.900 0.092 0.000 1.131 119 Y CA 1.092 59.186 58.100 -0.011 0.000 1.121 119 Y CB -0.418 37.950 38.460 -0.153 0.000 0.987 119 Y HN -0.168 nan 8.280 nan 0.000 0.495 120 V N 1.032 120.887 119.914 -0.098 0.000 2.343 120 V HA -0.316 3.804 4.120 -0.000 0.000 0.247 120 V C 2.500 178.618 176.094 0.038 0.000 1.051 120 V CA 2.269 64.487 62.300 -0.137 0.000 1.036 120 V CB -0.825 30.872 31.823 -0.210 0.000 0.654 120 V HN 0.464 nan 8.190 nan 0.000 0.451 121 Q N 0.362 120.175 119.800 0.022 0.000 2.181 121 Q HA -0.224 4.116 4.340 -0.000 0.000 0.205 121 Q C 2.182 178.185 176.000 0.006 0.000 0.980 121 Q CA 2.125 57.935 55.803 0.012 0.000 0.862 121 Q CB -0.292 28.448 28.738 0.003 0.000 0.905 121 Q HN 0.631 nan 8.270 nan 0.000 0.429 122 A N -0.275 122.574 122.820 0.048 0.000 2.067 122 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 122 A C 1.036 178.613 177.584 -0.012 0.000 1.158 122 A CA 1.231 53.280 52.037 0.020 0.000 0.661 122 A CB -0.606 18.446 19.000 0.087 0.000 0.801 122 A HN 0.450 nan 8.150 nan 0.000 0.452 123 H N -0.489 118.548 119.070 -0.055 0.000 2.555 123 H HA 0.155 4.711 4.556 -0.000 0.000 0.283 123 H C 1.333 176.619 175.328 -0.071 0.000 1.037 123 H CA 1.163 57.187 56.048 -0.039 0.000 1.169 123 H CB 0.064 29.808 29.762 -0.030 0.000 1.375 123 H HN 0.554 nan 8.280 nan 0.000 0.582 124 T N -3.216 111.314 114.554 -0.040 0.000 3.170 124 T HA 0.200 4.550 4.350 -0.000 0.000 0.288 124 T C 1.072 175.630 174.700 -0.237 0.000 0.992 124 T CA -0.148 61.886 62.100 -0.111 0.000 0.909 124 T CB -0.191 68.620 68.868 -0.096 0.000 1.133 124 T HN 0.203 nan 8.240 nan 0.000 0.530 125 L N -0.525 120.472 121.223 -0.376 0.000 2.575 125 L HA 0.489 4.829 4.340 -0.000 0.000 0.228 125 L C -0.433 175.994 176.870 -0.738 0.000 1.075 125 L CA -0.122 54.324 54.840 -0.656 0.000 0.867 125 L CB 0.312 41.764 42.059 -1.012 0.000 1.097 125 L HN 0.248 nan 8.230 nan 0.000 0.485 126 Y N -1.001 119.246 120.300 -0.089 0.000 2.499 126 Y HA 0.198 4.748 4.550 -0.000 0.000 0.347 126 Y C 0.798 176.652 175.900 -0.076 0.000 0.987 126 Y CA -1.642 56.410 58.100 -0.080 0.000 1.044 126 Y CB 0.617 39.020 38.460 -0.094 0.000 1.245 126 Y HN -0.004 nan 8.280 nan 0.000 0.461 127 N N -1.232 117.527 118.700 0.097 0.000 2.383 127 N HA -0.044 4.696 4.740 -0.000 0.000 0.192 127 N C 0.314 175.840 175.510 0.027 0.000 1.141 127 N CA 0.531 53.602 53.050 0.036 0.000 0.851 127 N CB 0.135 38.636 38.487 0.023 0.000 0.976 127 N HN 0.464 nan 8.380 nan 0.000 0.465 128 S N -0.569 115.155 115.700 0.040 0.000 2.540 128 S HA 0.173 4.643 4.470 -0.000 0.000 0.218 128 S C 0.463 175.048 174.600 -0.026 0.000 0.977 128 S CA -0.403 57.792 58.200 -0.008 0.000 0.918 128 S CB -0.161 63.014 63.200 -0.042 0.000 0.806 128 S HN 0.247 nan 8.310 nan 0.000 0.496 129 V N -1.275 118.634 119.914 -0.008 0.000 3.130 129 V HA 0.687 4.807 4.120 -0.000 0.000 0.310 129 V C -0.598 175.483 176.094 -0.023 0.000 1.158 129 V CA -1.470 60.808 62.300 -0.036 0.000 1.029 129 V CB 1.827 33.598 31.823 -0.087 0.000 1.057 129 V HN 0.284 nan 8.190 nan 0.000 0.436 130 R N 1.730 122.206 120.500 -0.040 0.000 2.604 130 R HA 0.688 5.028 4.340 -0.000 0.000 0.287 130 R C -2.765 173.490 176.300 -0.074 0.000 0.970 130 R CA -1.818 54.250 56.100 -0.053 0.000 0.946 130 R CB 2.110 32.362 30.300 -0.080 0.000 1.127 130 R HN 0.613 nan 8.270 nan 0.000 0.473 131 P HA 0.083 nan 4.420 nan 0.000 0.274 131 P C -0.992 176.243 177.300 -0.108 0.000 1.246 131 P CA -0.130 62.958 63.100 -0.019 0.000 0.795 131 P CB 0.369 32.083 31.700 0.022 0.000 1.006 132 F N 0.303 120.205 119.950 -0.081 0.000 2.504 132 F HA 0.261 4.788 4.527 -0.000 0.000 0.369 132 F C 1.758 177.534 175.800 -0.040 0.000 1.082 132 F CA 0.542 58.486 58.000 -0.092 0.000 1.216 132 F CB -0.038 38.874 39.000 -0.146 0.000 1.108 132 F HN 0.277 nan 8.300 nan 0.000 0.554 133 G N 3.665 112.523 108.800 0.097 0.000 3.581 133 G HA2 0.439 4.399 3.960 -0.000 0.000 0.255 133 G HA3 0.439 4.399 3.960 -0.000 0.000 0.255 133 G C -0.830 174.132 174.900 0.104 0.000 1.121 133 G CA -0.056 45.096 45.100 0.086 0.000 1.739 133 G HN 0.593 nan 8.290 nan 0.000 0.646 134 V N -3.663 116.327 119.914 0.126 0.000 3.077 134 V HA 0.781 4.901 4.120 -0.000 0.000 0.299 134 V C -0.610 175.551 176.094 0.112 0.000 1.276 134 V CA -1.087 61.279 62.300 0.110 0.000 0.993 134 V CB 1.659 33.503 31.823 0.035 0.000 1.076 134 V HN 0.010 nan 8.190 nan 0.000 0.434 135 S N 1.293 117.077 115.700 0.140 0.000 2.473 135 S HA 0.830 5.300 4.470 -0.000 0.000 0.307 135 S C -0.224 174.492 174.600 0.193 0.000 1.094 135 S CA -0.357 57.926 58.200 0.139 0.000 1.070 135 S CB 1.708 64.980 63.200 0.121 0.000 1.019 135 S HN 1.004 nan 8.310 nan 0.000 0.480 136 T N 3.628 118.308 114.554 0.211 0.000 2.829 136 T HA 0.556 4.906 4.350 -0.000 0.000 0.280 136 T C -0.481 174.424 174.700 0.343 0.000 0.999 136 T CA -0.371 61.912 62.100 0.304 0.000 0.983 136 T CB 0.743 69.790 68.868 0.298 0.000 0.968 136 T HN 0.437 nan 8.240 nan 0.000 0.446 137 I N 4.797 125.543 120.570 0.292 0.000 2.362 137 I HA 0.612 4.782 4.170 -0.000 0.000 0.289 137 I C -0.767 175.539 176.117 0.316 0.000 0.994 137 I CA -0.809 60.632 61.300 0.235 0.000 1.158 137 I CB 0.719 38.835 38.000 0.193 0.000 1.315 137 I HN 0.657 nan 8.210 nan 0.000 0.451 138 F N 4.024 124.143 119.950 0.281 0.000 2.686 138 F HA 0.986 5.513 4.527 -0.000 0.000 0.311 138 F C -0.247 175.821 175.800 0.447 0.000 1.128 138 F CA -0.700 57.400 58.000 0.166 0.000 0.946 138 F CB 1.536 40.596 39.000 0.099 0.000 1.336 138 F HN 0.558 nan 8.300 nan 0.000 0.457 139 G N -0.715 108.404 108.800 0.532 0.000 2.321 139 G HA2 0.661 4.621 3.960 -0.000 0.000 0.296 139 G HA3 0.661 4.621 3.960 -0.000 0.000 0.296 139 G C -1.110 174.036 174.900 0.410 0.000 1.287 139 G CA -0.030 45.357 45.100 0.477 0.000 0.846 139 G HN 1.985 nan 8.290 nan 0.000 0.508 140 G N -2.341 106.650 108.800 0.319 0.000 2.341 140 G HA2 0.611 4.571 3.960 -0.000 0.000 0.299 140 G HA3 0.611 4.571 3.960 -0.000 0.000 0.299 140 G C -1.918 173.126 174.900 0.239 0.000 1.274 140 G CA 0.292 45.534 45.100 0.237 0.000 0.853 140 G HN 1.449 nan 8.290 nan 0.000 0.493 141 V N 1.962 122.003 119.914 0.211 0.000 2.459 141 V HA 0.662 4.782 4.120 -0.000 0.000 0.295 141 V C -0.491 175.733 176.094 0.217 0.000 1.029 141 V CA -0.108 62.303 62.300 0.184 0.000 0.874 141 V CB 1.349 33.226 31.823 0.089 0.000 0.985 141 V HN 1.083 nan 8.190 nan 0.000 0.438 142 D N 2.939 123.470 120.400 0.218 0.000 2.904 142 D HA 0.232 4.872 4.640 -0.000 0.000 0.290 142 D C 0.979 177.347 176.300 0.113 0.000 1.180 142 D CA -0.767 53.326 54.000 0.155 0.000 1.065 142 D CB 0.721 41.615 40.800 0.156 0.000 1.386 142 D HN 0.188 nan 8.370 nan 0.000 0.599 143 K N -0.759 119.689 120.400 0.081 0.000 2.173 143 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 143 K C -0.381 176.268 176.600 0.081 0.000 1.046 143 K CA 1.606 57.931 56.287 0.063 0.000 0.929 143 K CB -0.552 31.979 32.500 0.052 0.000 0.720 143 K HN 0.566 nan 8.250 nan 0.000 0.453 144 N N -0.729 118.052 118.700 0.135 0.000 2.733 144 N HA 0.327 5.067 4.740 -0.000 0.000 0.271 144 N C -0.310 175.290 175.510 0.150 0.000 1.720 144 N CA 0.041 53.167 53.050 0.128 0.000 0.803 144 N CB 1.274 39.832 38.487 0.118 0.000 1.208 144 N HN 0.285 nan 8.380 nan 0.000 0.498 145 G N -0.361 108.488 108.800 0.082 0.000 2.526 145 G HA2 0.398 4.358 3.960 -0.000 0.000 0.250 145 G HA3 0.398 4.358 3.960 -0.000 0.000 0.250 145 G C -1.328 173.525 174.900 -0.078 0.000 1.289 145 G CA -0.517 44.557 45.100 -0.045 0.000 0.947 145 G HN 0.856 nan 8.290 nan 0.000 0.517 146 A N -0.327 122.328 122.820 -0.276 0.000 2.340 146 A HA 0.945 5.265 4.320 -0.000 0.000 0.331 146 A C -0.549 176.747 177.584 -0.479 0.000 1.140 146 A CA -0.165 51.770 52.037 -0.171 0.000 0.801 146 A CB 1.372 20.315 19.000 -0.095 0.000 1.234 146 A HN 1.445 nan 8.150 nan 0.000 0.469 147 H N -0.350 118.765 119.070 0.075 0.000 2.851 147 H HA 0.663 5.219 4.556 -0.000 0.000 0.372 147 H C -1.259 174.089 175.328 0.033 0.000 1.158 147 H CA -0.538 55.542 56.048 0.054 0.000 1.159 147 H CB 1.693 31.590 29.762 0.225 0.000 1.757 147 H HN 0.577 nan 8.280 nan 0.000 0.546 148 L N 2.528 123.726 121.223 -0.042 0.000 2.365 148 L HA 0.566 4.906 4.340 -0.000 0.000 0.273 148 L C -1.743 174.975 176.870 -0.253 0.000 1.000 148 L CA -0.448 54.361 54.840 -0.053 0.000 0.819 148 L CB 0.832 42.859 42.059 -0.053 0.000 1.284 148 L HN 0.643 nan 8.230 nan 0.000 0.418 149 Y N 3.960 124.139 120.300 -0.202 0.000 2.615 149 Y HA 0.718 5.268 4.550 -0.000 0.000 0.341 149 Y C -0.529 175.199 175.900 -0.288 0.000 1.089 149 Y CA -0.704 57.238 58.100 -0.265 0.000 1.049 149 Y CB 2.320 40.304 38.460 -0.792 0.000 1.296 149 Y HN 0.581 nan 8.280 nan 0.000 0.470 150 M N 3.122 122.854 119.600 0.220 0.000 2.271 150 M HA 0.520 5.000 4.480 -0.000 0.000 0.285 150 M C -2.460 174.051 176.300 0.352 0.000 1.059 150 M CA -0.856 54.542 55.300 0.165 0.000 0.940 150 M CB 1.399 33.911 32.600 -0.147 0.000 1.636 150 M HN 0.599 nan 8.290 nan 0.000 0.460 151 L N 4.915 126.345 121.223 0.344 0.000 2.296 151 L HA 0.596 4.936 4.340 -0.000 0.000 0.286 151 L C -0.778 176.194 176.870 0.170 0.000 1.023 151 L CA 0.144 55.152 54.840 0.281 0.000 0.812 151 L CB 1.333 43.525 42.059 0.222 0.000 1.223 151 L HN 0.618 nan 8.230 nan 0.000 0.421 152 E N 5.566 125.852 120.200 0.143 0.000 2.248 152 E HA 0.326 4.676 4.350 -0.000 0.000 0.272 152 E C -2.023 174.623 176.600 0.077 0.000 1.008 152 E CA -2.072 54.394 56.400 0.109 0.000 0.856 152 E CB 0.965 30.732 29.700 0.111 0.000 1.120 152 E HN 0.414 nan 8.360 nan 0.000 0.397 153 P HA -0.177 nan 4.420 nan 0.000 0.222 153 P C 1.226 178.566 177.300 0.065 0.000 1.142 153 P CA 1.444 64.599 63.100 0.090 0.000 0.788 153 P CB 0.236 31.994 31.700 0.096 0.000 0.767 154 S N -2.349 113.377 115.700 0.044 0.000 2.496 154 S HA 0.168 4.638 4.470 -0.000 0.000 0.224 154 S C 1.728 176.334 174.600 0.009 0.000 0.996 154 S CA 0.890 59.099 58.200 0.015 0.000 0.927 154 S CB -0.866 62.338 63.200 0.007 0.000 0.774 154 S HN 0.270 nan 8.310 nan 0.000 0.524 155 G N 0.416 109.230 108.800 0.022 0.000 2.201 155 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.212 155 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.212 155 G C 0.131 175.050 174.900 0.032 0.000 0.994 155 G CA 0.134 45.247 45.100 0.021 0.000 0.644 155 G HN 0.872 nan 8.290 nan 0.000 0.508 156 S N 0.389 116.079 115.700 -0.016 0.000 2.576 156 S HA 0.696 5.166 4.470 -0.000 0.000 0.276 156 S C -0.214 174.347 174.600 -0.066 0.000 1.339 156 S CA 0.496 58.602 58.200 -0.156 0.000 1.039 156 S CB 0.437 63.570 63.200 -0.112 0.000 0.902 156 S HN 1.654 nan 8.310 nan 0.000 0.516 157 Y N 0.869 120.922 120.300 -0.412 0.000 2.558 157 Y HA 0.747 5.297 4.550 -0.000 0.000 0.333 157 Y C -1.841 173.834 175.900 -0.375 0.000 1.125 157 Y CA -1.689 56.313 58.100 -0.164 0.000 1.039 157 Y CB 0.212 38.703 38.460 0.052 0.000 1.331 157 Y HN 0.689 nan 8.280 nan 0.000 0.456 158 W N 0.862 122.442 121.300 0.467 0.000 3.042 158 W HA 0.709 5.368 4.660 -0.000 0.000 0.342 158 W C -0.149 176.426 176.519 0.094 0.000 1.240 158 W CA -1.451 55.994 57.345 0.167 0.000 1.166 158 W CB 2.080 31.439 29.460 -0.168 0.000 1.469 158 W HN 0.957 nan 8.180 nan 0.000 0.579 159 G N 0.662 109.495 108.800 0.056 0.000 2.390 159 G HA2 0.525 4.485 3.960 -0.000 0.000 0.270 159 G HA3 0.525 4.485 3.960 -0.000 0.000 0.270 159 G C -1.842 172.831 174.900 -0.377 0.000 1.211 159 G CA 0.024 44.916 45.100 -0.346 0.000 0.842 159 G HN 0.344 nan 8.290 nan 0.000 0.519 160 Y N -0.036 120.158 120.300 -0.178 0.000 2.602 160 Y HA 0.413 4.963 4.550 -0.000 0.000 0.342 160 Y C 1.279 177.116 175.900 -0.106 0.000 1.029 160 Y CA -1.007 57.039 58.100 -0.090 0.000 1.080 160 Y CB 2.680 41.115 38.460 -0.041 0.000 1.284 160 Y HN 0.493 nan 8.280 nan 0.000 0.485 161 K N 0.660 121.114 120.400 0.090 0.000 2.202 161 K HA 0.326 4.646 4.320 -0.000 0.000 0.201 161 K C 0.400 177.020 176.600 0.034 0.000 1.051 161 K CA 0.662 56.960 56.287 0.018 0.000 0.977 161 K CB 0.499 32.999 32.500 0.001 0.000 0.792 161 K HN 0.776 nan 8.250 nan 0.000 0.469 162 G N -0.080 108.776 108.800 0.093 0.000 2.696 162 G HA2 0.691 4.651 3.960 -0.000 0.000 0.295 162 G HA3 0.691 4.651 3.960 -0.000 0.000 0.295 162 G C -1.867 173.061 174.900 0.047 0.000 1.398 162 G CA -0.499 44.628 45.100 0.045 0.000 0.920 162 G HN 0.151 nan 8.290 nan 0.000 0.492 163 A N -0.570 122.220 122.820 -0.050 0.000 2.574 163 A HA 1.055 5.375 4.320 -0.000 0.000 0.297 163 A C -0.537 176.993 177.584 -0.090 0.000 1.062 163 A CA 0.025 51.956 52.037 -0.177 0.000 0.686 163 A CB 1.610 20.357 19.000 -0.422 0.000 1.285 163 A HN 2.463 nan 8.150 nan 0.000 0.403 164 A N 0.092 122.860 122.820 -0.086 0.000 2.606 164 A HA 0.985 5.305 4.320 -0.000 0.000 0.293 164 A C -0.521 177.056 177.584 -0.012 0.000 1.082 164 A CA 0.044 52.067 52.037 -0.023 0.000 0.685 164 A CB 1.578 20.578 19.000 -0.000 0.000 1.284 164 A HN 2.150 nan 8.150 nan 0.000 0.408 165 T N -0.934 113.632 114.554 0.019 0.000 2.830 165 T HA 0.749 5.099 4.350 -0.000 0.000 0.322 165 T C -0.028 174.701 174.700 0.048 0.000 1.501 165 T CA 1.074 63.197 62.100 0.037 0.000 1.036 165 T CB 1.086 69.985 68.868 0.052 0.000 1.379 165 T HN 2.899 nan 8.240 nan 0.000 0.493 166 G N 2.724 111.555 108.800 0.052 0.000 2.384 166 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.204 166 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.204 166 G C 0.241 175.162 174.900 0.036 0.000 1.237 166 G CA 0.530 45.660 45.100 0.051 0.000 1.060 166 G HN 0.942 nan 8.290 nan 0.000 0.514 167 K N 0.050 120.467 120.400 0.028 0.000 1.973 167 K HA 0.093 4.413 4.320 -0.000 0.000 0.212 167 K C 2.489 179.090 176.600 0.002 0.000 1.047 167 K CA 2.654 58.949 56.287 0.012 0.000 0.937 167 K CB -1.050 31.451 32.500 0.002 0.000 0.721 167 K HN 1.098 nan 8.250 nan 0.000 0.440 168 G N 0.500 109.297 108.800 -0.005 0.000 3.155 168 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.213 168 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.213 168 G C 1.051 175.954 174.900 0.004 0.000 1.196 168 G CA 0.165 45.259 45.100 -0.011 0.000 0.846 168 G HN 0.345 nan 8.290 nan 0.000 0.516 169 R N -0.035 120.473 120.500 0.013 0.000 2.154 169 R HA -0.239 4.101 4.340 -0.000 0.000 0.248 169 R C 1.931 178.242 176.300 0.018 0.000 1.155 169 R CA 2.077 58.188 56.100 0.019 0.000 0.979 169 R CB -0.088 30.228 30.300 0.027 0.000 0.869 169 R HN 0.407 nan 8.270 nan 0.000 0.452 170 Q N -0.074 119.735 119.800 0.015 0.000 2.163 170 Q HA 0.081 4.421 4.340 -0.000 0.000 0.198 170 Q C 2.222 178.230 176.000 0.013 0.000 0.954 170 Q CA 1.571 57.383 55.803 0.016 0.000 0.851 170 Q CB 0.226 28.972 28.738 0.014 0.000 0.928 170 Q HN 0.270 nan 8.270 nan 0.000 0.459 171 S N 1.267 116.972 115.700 0.008 0.000 2.348 171 S HA -0.208 4.262 4.470 -0.000 0.000 0.221 171 S C 2.089 176.700 174.600 0.017 0.000 1.033 171 S CA 1.130 59.335 58.200 0.009 0.000 1.010 171 S CB -0.652 62.550 63.200 0.003 0.000 0.891 171 S HN 0.511 nan 8.310 nan 0.000 0.442 172 A N 2.236 125.067 122.820 0.018 0.000 1.841 172 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 172 A C 2.048 179.647 177.584 0.024 0.000 1.199 172 A CA 1.790 53.841 52.037 0.024 0.000 0.621 172 A CB -0.714 18.299 19.000 0.022 0.000 0.835 172 A HN 0.461 nan 8.150 nan 0.000 0.445 173 K N -0.399 120.014 120.400 0.022 0.000 2.127 173 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 173 K C 2.225 178.841 176.600 0.027 0.000 1.047 173 K CA 1.293 57.596 56.287 0.027 0.000 0.927 173 K CB -0.384 32.135 32.500 0.031 0.000 0.716 173 K HN 0.506 nan 8.250 nan 0.000 0.450 174 A N 1.582 124.415 122.820 0.023 0.000 1.855 174 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 174 A C 1.983 179.581 177.584 0.022 0.000 1.191 174 A CA 1.307 53.356 52.037 0.020 0.000 0.613 174 A CB -0.244 18.766 19.000 0.017 0.000 0.829 174 A HN 0.155 nan 8.150 nan 0.000 0.442 175 E N 0.065 120.280 120.200 0.025 0.000 2.077 175 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 175 E C 2.055 178.674 176.600 0.031 0.000 0.989 175 E CA 0.767 57.186 56.400 0.031 0.000 0.800 175 E CB -0.437 29.287 29.700 0.039 0.000 0.746 175 E HN 0.426 nan 8.360 nan 0.000 0.452 176 L N 1.308 122.548 121.223 0.029 0.000 2.046 176 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 176 L C 2.190 179.074 176.870 0.024 0.000 1.077 176 L CA 1.591 56.447 54.840 0.026 0.000 0.747 176 L CB -1.202 40.873 42.059 0.026 0.000 0.896 176 L HN 0.209 nan 8.230 nan 0.000 0.432 177 E N -0.261 119.953 120.200 0.024 0.000 2.153 177 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 177 E C 2.114 178.722 176.600 0.014 0.000 0.988 177 E CA 0.890 57.301 56.400 0.019 0.000 0.811 177 E CB 0.024 29.735 29.700 0.018 0.000 0.746 177 E HN 0.503 nan 8.360 nan 0.000 0.466 178 K N 0.678 121.088 120.400 0.017 0.000 2.025 178 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 178 K C 2.258 178.868 176.600 0.016 0.000 1.049 178 K CA 0.822 57.119 56.287 0.017 0.000 0.933 178 K CB -0.126 32.387 32.500 0.021 0.000 0.714 178 K HN 0.091 nan 8.250 nan 0.000 0.438 179 L N 1.266 122.501 121.223 0.019 0.000 2.042 179 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 179 L C 1.293 178.167 176.870 0.006 0.000 1.076 179 L CA 0.737 55.587 54.840 0.015 0.000 0.749 179 L CB -0.434 41.634 42.059 0.015 0.000 0.893 179 L HN -0.013 nan 8.230 nan 0.000 0.432 185 S N 2.387 118.075 115.700 -0.021 0.000 2.632 185 S HA 0.711 5.181 4.470 -0.000 0.000 0.267 185 S C 1.227 175.839 174.600 0.020 0.000 1.276 185 S CA 0.014 58.211 58.200 -0.006 0.000 0.998 185 S CB 1.421 64.619 63.200 -0.003 0.000 0.953 185 S HN 1.246 nan 8.310 nan 0.000 0.547 186 A N 1.469 124.325 122.820 0.061 0.000 1.902 186 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 186 A C 2.305 180.028 177.584 0.232 0.000 1.181 186 A CA 1.523 53.663 52.037 0.173 0.000 0.623 186 A CB -0.886 18.229 19.000 0.191 0.000 0.818 186 A HN 0.801 nan 8.150 nan 0.000 0.443 187 R N -0.159 120.456 120.500 0.192 0.000 2.083 187 R HA -0.092 4.248 4.340 -0.000 0.000 0.237 187 R C 2.168 178.435 176.300 -0.056 0.000 1.137 187 R CA 1.700 57.854 56.100 0.090 0.000 0.951 187 R CB -0.324 30.011 30.300 0.060 0.000 0.851 187 R HN 0.559 nan 8.270 nan 0.000 0.434 188 E N -0.481 119.682 120.200 -0.062 0.000 2.072 188 E HA -0.058 4.292 4.350 -0.000 0.000 0.190 188 E C 1.859 178.382 176.600 -0.128 0.000 0.982 188 E CA 1.229 57.549 56.400 -0.133 0.000 0.803 188 E CB -0.194 29.445 29.700 -0.101 0.000 0.755 188 E HN 0.347 nan 8.360 nan 0.000 0.453 189 A N 0.898 123.679 122.820 -0.065 0.000 1.978 189 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 189 A C 2.540 180.077 177.584 -0.079 0.000 1.170 189 A CA 1.327 53.330 52.037 -0.056 0.000 0.636 189 A CB -0.548 18.433 19.000 -0.031 0.000 0.810 189 A HN 0.129 nan 8.150 nan 0.000 0.448 190 V N 0.020 119.865 119.914 -0.116 0.000 2.270 190 V HA -0.281 3.839 4.120 -0.000 0.000 0.245 190 V C 2.456 178.465 176.094 -0.142 0.000 1.043 190 V CA 2.416 64.606 62.300 -0.183 0.000 1.014 190 V CB -0.689 30.924 31.823 -0.350 0.000 0.645 190 V HN 0.571 nan 8.190 nan 0.000 0.447 191 K N -0.326 119.954 120.400 -0.200 0.000 2.026 191 K HA -0.242 4.078 4.320 -0.000 0.000 0.208 191 K C 2.294 178.873 176.600 -0.036 0.000 1.048 191 K CA 1.579 57.733 56.287 -0.223 0.000 0.929 191 K CB -0.289 31.784 32.500 -0.711 0.000 0.713 191 K HN 0.237 nan 8.250 nan 0.000 0.439 192 Q N 0.605 120.350 119.800 -0.091 0.000 2.234 192 Q HA -0.091 4.249 4.340 -0.000 0.000 0.206 192 Q C 1.728 177.791 176.000 0.104 0.000 0.980 192 Q CA 1.623 57.473 55.803 0.079 0.000 0.869 192 Q CB -0.163 28.581 28.738 0.009 0.000 0.912 192 Q HN 0.375 nan 8.270 nan 0.000 0.436 193 A N -0.455 122.395 122.820 0.051 0.000 1.874 193 A HA 0.112 4.432 4.320 -0.000 0.000 0.214 193 A C 2.210 179.866 177.584 0.121 0.000 1.189 193 A CA 1.271 53.343 52.037 0.057 0.000 0.615 193 A CB -0.935 18.067 19.000 0.004 0.000 0.830 193 A HN 0.407 nan 8.150 nan 0.000 0.443 194 A N 0.113 123.020 122.820 0.146 0.000 1.978 194 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 194 A C 2.098 179.899 177.584 0.363 0.000 1.170 194 A CA 2.137 54.322 52.037 0.247 0.000 0.636 194 A CB -0.439 18.695 19.000 0.224 0.000 0.810 194 A HN 0.591 nan 8.150 nan 0.000 0.448 195 K N -0.283 120.294 120.400 0.295 0.000 1.984 195 K HA -0.101 4.219 4.320 -0.000 0.000 0.209 195 K C 1.759 178.491 176.600 0.220 0.000 1.046 195 K CA 1.529 57.957 56.287 0.236 0.000 0.934 195 K CB -0.291 32.327 32.500 0.197 0.000 0.717 195 K HN 0.312 nan 8.250 nan 0.000 0.438 196 I N 2.096 122.765 120.570 0.166 0.000 2.300 196 I HA -0.302 3.868 4.170 -0.000 0.000 0.252 196 I C 2.264 178.448 176.117 0.111 0.000 1.119 196 I CA 1.229 62.598 61.300 0.115 0.000 1.384 196 I CB -1.171 36.879 38.000 0.083 0.000 1.062 196 I HN 0.278 nan 8.210 nan 0.000 0.426 197 I N -0.147 120.508 120.570 0.142 0.000 2.233 197 I HA -0.261 3.909 4.170 -0.000 0.000 0.243 197 I C 2.674 178.807 176.117 0.026 0.000 1.093 197 I CA 1.391 62.737 61.300 0.077 0.000 1.380 197 I CB -1.397 36.668 38.000 0.108 0.000 1.067 197 I HN 0.140 nan 8.210 nan 0.000 0.413 198 Y N 0.726 121.086 120.300 0.101 0.000 2.151 198 Y HA -0.194 4.356 4.550 -0.000 0.000 0.284 198 Y C 1.479 177.400 175.900 0.035 0.000 1.166 198 Y CA 0.696 58.859 58.100 0.105 0.000 1.163 198 Y CB -0.457 38.095 38.460 0.153 0.000 0.974 198 Y HN 0.037 nan 8.280 nan 0.000 0.511 202 H N 0.519 119.449 119.070 -0.233 0.000 2.556 202 H HA 0.279 4.835 4.556 -0.000 0.000 0.268 202 H C 1.341 176.530 175.328 -0.232 0.000 0.996 202 H CA 1.565 57.385 56.048 -0.380 0.000 1.157 202 H CB 0.222 29.481 29.762 -0.837 0.000 1.355 202 H HN 0.402 nan 8.280 nan 0.000 0.597 203 E N 0.060 120.127 120.200 -0.222 0.000 2.427 203 E HA -0.047 4.303 4.350 -0.000 0.000 0.196 203 E C 0.369 176.854 176.600 -0.193 0.000 1.028 203 E CA 0.653 56.931 56.400 -0.203 0.000 0.864 203 E CB 0.069 29.717 29.700 -0.087 0.000 0.813 203 E HN 0.561 nan 8.360 nan 0.000 0.514 204 D N -0.953 119.341 120.400 -0.176 0.000 2.395 204 D HA 0.144 4.784 4.640 -0.000 0.000 0.226 204 D C 0.055 176.265 176.300 -0.150 0.000 1.146 204 D CA 0.131 54.057 54.000 -0.123 0.000 0.830 204 D CB 0.015 40.771 40.800 -0.073 0.000 0.958 204 D HN 0.087 nan 8.370 nan 0.000 0.501 205 N N 0.151 118.692 118.700 -0.267 0.000 2.066 205 N HA -0.068 4.672 4.740 -0.000 0.000 0.223 205 N C -0.778 174.465 175.510 -0.445 0.000 1.403 205 N CA -0.240 52.652 53.050 -0.264 0.000 0.766 205 N CB 0.327 38.703 38.487 -0.184 0.000 1.207 205 N HN -0.042 nan 8.380 nan 0.000 0.545 206 K N 1.045 121.164 120.400 -0.470 0.000 2.161 206 K HA -0.033 4.287 4.320 -0.000 0.000 0.260 206 K C -0.893 175.614 176.600 -0.155 0.000 1.158 206 K CA 0.378 56.428 56.287 -0.395 0.000 1.172 206 K CB 0.035 32.405 32.500 -0.217 0.000 0.917 206 K HN 0.043 nan 8.250 nan 0.000 0.410 207 D N 3.183 123.706 120.400 0.206 0.000 2.326 207 D HA 0.544 5.184 4.640 -0.000 0.000 0.248 207 D C -0.791 175.668 176.300 0.265 0.000 1.001 207 D CA -0.766 53.386 54.000 0.254 0.000 0.961 207 D CB 0.945 41.826 40.800 0.134 0.000 1.183 207 D HN 0.485 nan 8.370 nan 0.000 0.502 208 F N -0.924 118.942 119.950 -0.141 0.000 2.662 208 F HA 0.573 5.099 4.527 -0.000 0.000 0.312 208 F C -1.033 174.639 175.800 -0.214 0.000 1.113 208 F CA -0.985 56.875 58.000 -0.233 0.000 0.951 208 F CB 1.550 40.244 39.000 -0.510 0.000 1.344 208 F HN 0.177 nan 8.300 nan 0.000 0.462 209 E N 2.382 122.351 120.200 -0.385 0.000 2.199 209 E HA 0.491 4.841 4.350 -0.000 0.000 0.269 209 E C -2.008 174.395 176.600 -0.329 0.000 0.899 209 E CA -1.077 55.070 56.400 -0.422 0.000 0.772 209 E CB 2.302 31.897 29.700 -0.175 0.000 1.155 209 E HN 0.784 nan 8.360 nan 0.000 0.408 210 L N 3.159 124.172 121.223 -0.349 0.000 2.357 210 L HA 0.458 4.798 4.340 -0.000 0.000 0.273 210 L C -0.862 175.994 176.870 -0.024 0.000 1.080 210 L CA 0.043 54.806 54.840 -0.128 0.000 0.803 210 L CB 1.430 43.423 42.059 -0.109 0.000 1.174 210 L HN 0.673 nan 8.230 nan 0.000 0.443 211 E N 4.117 124.340 120.200 0.039 0.000 2.274 211 E HA 0.546 4.896 4.350 -0.000 0.000 0.269 211 E C -1.710 174.938 176.600 0.080 0.000 0.891 211 E CA -0.396 56.053 56.400 0.083 0.000 0.784 211 E CB 1.345 31.115 29.700 0.116 0.000 1.225 211 E HN 0.600 nan 8.360 nan 0.000 0.412 212 I N 2.302 122.910 120.570 0.063 0.000 2.647 212 I HA 0.471 4.641 4.170 -0.000 0.000 0.295 212 I C -0.438 175.639 176.117 -0.066 0.000 1.078 212 I CA -0.799 60.499 61.300 -0.004 0.000 1.048 212 I CB 2.174 40.130 38.000 -0.073 0.000 1.239 212 I HN 0.453 nan 8.210 nan 0.000 0.421 213 S N 4.047 119.685 115.700 -0.103 0.000 2.564 213 S HA 0.817 5.287 4.470 -0.000 0.000 0.274 213 S C -1.830 172.791 174.600 0.036 0.000 1.124 213 S CA -0.643 57.424 58.200 -0.220 0.000 0.869 213 S CB 2.414 65.241 63.200 -0.621 0.000 1.105 213 S HN 0.747 nan 8.310 nan 0.000 0.472 214 W N 0.004 121.146 121.300 -0.263 0.000 3.083 214 W HA 0.777 5.437 4.660 -0.000 0.000 0.333 214 W C -1.763 174.657 176.519 -0.165 0.000 1.217 214 W CA -2.372 54.873 57.345 -0.166 0.000 1.170 214 W CB 0.651 30.033 29.460 -0.130 0.000 1.437 214 W HN 0.986 nan 8.180 nan 0.000 0.557 215 C N 3.354 122.674 119.300 0.034 0.000 2.654 215 C HA 0.708 5.168 4.460 -0.000 0.000 0.315 215 C C -0.694 174.214 174.990 -0.138 0.000 1.054 215 C CA -0.027 58.954 59.018 -0.063 0.000 1.419 215 C CB -0.309 27.511 27.740 0.133 0.000 1.889 215 C HN 0.672 nan 8.230 nan 0.000 0.447 216 S N 4.164 119.669 115.700 -0.325 0.000 2.521 216 S HA 0.521 4.991 4.470 -0.000 0.000 0.295 216 S C 0.553 175.010 174.600 -0.238 0.000 1.098 216 S CA -0.630 57.399 58.200 -0.285 0.000 0.999 216 S CB 1.319 64.266 63.200 -0.421 0.000 1.034 216 S HN 0.774 nan 8.310 nan 0.000 0.483 217 L N 4.721 125.858 121.223 -0.144 0.000 2.046 217 L HA 0.066 4.406 4.340 -0.000 0.000 0.208 217 L C 2.045 178.841 176.870 -0.123 0.000 1.077 217 L CA 2.511 57.288 54.840 -0.105 0.000 0.747 217 L CB -0.887 41.132 42.059 -0.066 0.000 0.896 217 L HN 0.864 nan 8.230 nan 0.000 0.432 218 S N -1.662 113.954 115.700 -0.139 0.000 2.667 218 S HA 0.353 4.823 4.470 -0.000 0.000 0.251 218 S C 1.074 175.566 174.600 -0.180 0.000 1.075 218 S CA -0.021 58.103 58.200 -0.126 0.000 1.130 218 S CB -0.416 62.731 63.200 -0.089 0.000 0.795 218 S HN 0.388 nan 8.310 nan 0.000 0.462 219 G N 0.598 109.350 108.800 -0.081 0.000 3.528 219 G HA2 0.390 4.350 3.960 -0.000 0.000 0.266 219 G HA3 0.390 4.350 3.960 -0.000 0.000 0.266 219 G C -0.014 174.897 174.900 0.018 0.000 1.004 219 G CA -0.333 44.751 45.100 -0.028 0.000 0.853 219 G HN 0.475 nan 8.290 nan 0.000 0.501 220 L N 0.660 121.877 121.223 -0.011 0.000 2.352 220 L HA 0.459 4.799 4.340 -0.000 0.000 0.269 220 L C -0.025 176.877 176.870 0.054 0.000 1.034 220 L CA -1.276 53.594 54.840 0.051 0.000 0.806 220 L CB 1.675 43.758 42.059 0.041 0.000 1.244 220 L HN 0.123 nan 8.230 nan 0.000 0.447 221 H N 3.263 122.353 119.070 0.033 0.000 2.580 221 H HA 0.409 4.965 4.556 -0.000 0.000 0.322 221 H C -1.326 174.050 175.328 0.080 0.000 1.082 221 H CA -0.048 56.026 56.048 0.043 0.000 1.383 221 H CB 0.950 30.721 29.762 0.015 0.000 1.450 221 H HN 0.536 nan 8.280 nan 0.000 0.505 222 K N 4.383 124.617 120.400 -0.276 0.000 2.546 222 K HA 0.197 4.517 4.320 -0.000 0.000 0.264 222 K C -1.223 175.405 176.600 0.046 0.000 0.937 222 K CA -0.746 55.574 56.287 0.055 0.000 0.833 222 K CB 1.808 34.405 32.500 0.162 0.000 1.378 222 K HN 0.207 nan 8.250 nan 0.000 0.432 223 F N 1.074 121.079 119.950 0.092 0.000 2.399 223 F HA 0.150 4.677 4.527 -0.000 0.000 0.342 223 F C 0.622 176.450 175.800 0.047 0.000 1.106 223 F CA -0.571 57.469 58.000 0.068 0.000 1.196 223 F CB 0.899 39.941 39.000 0.070 0.000 1.163 223 F HN 0.053 nan 8.300 nan 0.000 0.547 224 V N 4.488 124.433 119.914 0.051 0.000 2.405 224 V HA 0.225 4.345 4.120 -0.000 0.000 0.264 224 V C 0.008 176.100 176.094 -0.003 0.000 1.048 224 V CA -0.462 61.758 62.300 -0.134 0.000 0.966 224 V CB 0.072 31.632 31.823 -0.438 0.000 1.015 224 V HN 0.695 nan 8.190 nan 0.000 0.477 225 K N 2.748 123.166 120.400 0.030 0.000 2.307 225 K HA 0.832 5.152 4.320 -0.000 0.000 0.239 225 K C 1.165 177.767 176.600 0.003 0.000 1.083 225 K CA -0.141 56.163 56.287 0.028 0.000 0.913 225 K CB 0.966 33.495 32.500 0.049 0.000 1.322 225 K HN 0.676 nan 8.250 nan 0.000 0.514 226 G N 1.187 109.989 108.800 0.004 0.000 2.684 226 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.332 226 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.332 226 G C 0.521 175.415 174.900 -0.010 0.000 1.306 226 G CA 1.158 46.258 45.100 -0.001 0.000 1.002 226 G HN 0.704 nan 8.290 nan 0.000 0.545 227 D N -0.029 120.367 120.400 -0.006 0.000 2.088 227 D HA -0.057 4.583 4.640 -0.000 0.000 0.191 227 D C 2.533 178.815 176.300 -0.029 0.000 0.992 227 D CA 1.497 55.490 54.000 -0.011 0.000 0.831 227 D CB -0.631 40.168 40.800 -0.002 0.000 0.973 227 D HN 0.358 nan 8.370 nan 0.000 0.447 228 L N 0.603 121.801 121.223 -0.041 0.000 2.137 228 L HA -0.174 4.166 4.340 -0.000 0.000 0.213 228 L C 1.999 178.799 176.870 -0.117 0.000 1.085 228 L CA 1.347 56.133 54.840 -0.090 0.000 0.760 228 L CB -0.631 41.346 42.059 -0.135 0.000 0.893 228 L HN 0.062 nan 8.230 nan 0.000 0.434 229 L N -0.903 120.265 121.223 -0.092 0.000 2.023 229 L HA -0.148 4.192 4.340 -0.000 0.000 0.205 229 L C 2.538 179.386 176.870 -0.037 0.000 1.073 229 L CA 1.927 56.721 54.840 -0.077 0.000 0.745 229 L CB -0.956 41.072 42.059 -0.052 0.000 0.900 229 L HN 0.402 nan 8.230 nan 0.000 0.435 230 Q N 0.264 120.049 119.800 -0.025 0.000 2.112 230 Q HA -0.297 4.043 4.340 -0.000 0.000 0.206 230 Q C 2.205 178.202 176.000 -0.005 0.000 0.987 230 Q CA 2.355 58.151 55.803 -0.011 0.000 0.858 230 Q CB -0.410 28.321 28.738 -0.011 0.000 0.905 230 Q HN 0.693 nan 8.270 nan 0.000 0.420 231 E N -1.033 119.159 120.200 -0.014 0.000 2.058 231 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 231 E C 1.711 178.325 176.600 0.023 0.000 0.997 231 E CA 1.361 57.759 56.400 -0.003 0.000 0.801 231 E CB -0.327 29.358 29.700 -0.027 0.000 0.746 231 E HN 0.438 nan 8.360 nan 0.000 0.450 232 A N 0.880 123.699 122.820 -0.002 0.000 1.969 232 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 232 A C 2.190 179.836 177.584 0.104 0.000 1.169 232 A CA 1.056 53.118 52.037 0.043 0.000 0.635 232 A CB -0.516 18.468 19.000 -0.027 0.000 0.810 232 A HN 0.370 nan 8.150 nan 0.000 0.445 233 I N 0.022 120.628 120.570 0.059 0.000 2.226 233 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 233 I C 1.846 177.929 176.117 -0.056 0.000 1.100 233 I CA 1.559 62.891 61.300 0.053 0.000 1.374 233 I CB -0.400 37.631 38.000 0.051 0.000 1.057 233 I HN 0.311 nan 8.210 nan 0.000 0.413 234 D N 0.603 120.993 120.400 -0.017 0.000 2.097 234 D HA -0.214 4.426 4.640 -0.000 0.000 0.197 234 D C 1.964 178.235 176.300 -0.049 0.000 0.984 234 D CA 1.196 55.169 54.000 -0.044 0.000 0.826 234 D CB -0.515 40.281 40.800 -0.006 0.000 0.973 234 D HN 0.266 nan 8.370 nan 0.000 0.460 235 F N 1.910 121.801 119.950 -0.100 0.000 2.192 235 F HA -0.251 4.276 4.527 -0.000 0.000 0.301 235 F C 2.068 177.796 175.800 -0.121 0.000 1.079 235 F CA 1.586 59.533 58.000 -0.088 0.000 1.303 235 F CB -0.036 38.926 39.000 -0.063 0.000 1.024 235 F HN -0.070 nan 8.300 nan 0.000 0.494 236 A N -0.148 122.534 122.820 -0.230 0.000 1.850 236 A HA -0.108 4.212 4.320 -0.000 0.000 0.212 236 A C 2.119 179.376 177.584 -0.546 0.000 1.208 236 A CA 1.040 52.829 52.037 -0.413 0.000 0.609 236 A CB -0.884 17.906 19.000 -0.351 0.000 0.860 236 A HN 0.397 nan 8.150 nan 0.000 0.448 237 Q N -0.064 119.367 119.800 -0.616 0.000 2.217 237 Q HA -0.252 4.088 4.340 -0.000 0.000 0.209 237 Q C 1.989 177.830 176.000 -0.266 0.000 0.988 237 Q CA 2.085 57.623 55.803 -0.442 0.000 0.878 237 Q CB -0.296 28.269 28.738 -0.289 0.000 0.909 237 Q HN 0.794 nan 8.270 nan 0.000 0.424 238 K N 0.767 121.005 120.400 -0.270 0.000 2.007 238 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 238 K C 1.351 177.811 176.600 -0.234 0.000 1.047 238 K CA 1.084 57.242 56.287 -0.216 0.000 0.937 238 K CB 0.108 32.485 32.500 -0.206 0.000 0.718 238 K HN 0.130 nan 8.250 nan 0.000 0.438 239 E N 0.494 120.486 120.200 -0.346 0.000 2.511 239 E HA -0.069 4.281 4.350 -0.000 0.000 0.196 239 E C 1.343 177.833 176.600 -0.183 0.000 1.066 239 E CA -0.147 56.080 56.400 -0.288 0.000 0.871 239 E CB 0.239 29.684 29.700 -0.425 0.000 0.863 239 E HN 0.260 nan 8.360 nan 0.000 0.520 240 I N 1.087 121.557 120.570 -0.166 0.000 3.226 240 I HA 0.020 4.190 4.170 -0.000 0.000 0.277 240 I C 0.251 176.338 176.117 -0.050 0.000 1.243 240 I CA 0.571 61.826 61.300 -0.075 0.000 1.459 240 I CB -0.296 37.677 38.000 -0.045 0.000 1.093 240 I HN -0.037 nan 8.210 nan 0.000 0.453 241 N N 0.000 118.656 118.700 -0.073 0.000 1.763 241 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 241 N CA 0.000 53.020 53.050 -0.049 0.000 0.885 241 N CB 0.000 38.459 38.487 -0.046 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667