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 1qnw_1_C DATA FIRST_RESID 3 DATA SEQUENCE SDDLSFNFDK FVPNQKNIIF QGDASVSTTG VLQVTKVSKP TTTSIGRALY DATA SEQUENCE AAPIQIWDSI TGKVASFATS FSFVVKADKS DGVDGLAFFL APANSQIPSG DATA SEQUENCE SSAGMFGLFS SSDSKSSNQI IAVEFDTYFG KAYNPWDPDF KHIGIDVNSI DATA SEQUENCE KSIKTVKWDW RNGEVADVVI TYRAPTKSLT VCLSYPSDGT SNIITASVDL DATA SEQUENCE KAILPEWVSV GFSGGVGNAA EFETHDVLSW YFTSNLE 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.603 174.600 0.004 0.000 1.055 3 S CA 0.000 58.202 58.200 0.004 0.000 1.107 3 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 4 D N 2.906 123.305 120.400 -0.003 0.000 2.795 4 D HA 0.136 4.776 4.640 0.000 0.000 0.221 4 D C 0.373 176.674 176.300 0.001 0.000 1.108 4 D CA 0.379 54.373 54.000 -0.009 0.000 0.832 4 D CB 0.428 41.212 40.800 -0.028 0.000 1.183 4 D HN 0.397 nan 8.370 nan 0.000 0.503 5 D N 0.594 120.998 120.400 0.007 0.000 2.106 5 D HA -0.094 4.546 4.640 0.000 0.000 0.191 5 D C 0.754 177.079 176.300 0.041 0.000 0.997 5 D CA 1.088 55.105 54.000 0.028 0.000 0.834 5 D CB 0.061 40.879 40.800 0.030 0.000 0.956 5 D HN 0.236 nan 8.370 nan 0.000 0.448 6 L N -1.544 119.691 121.223 0.021 0.000 2.466 6 L HA 0.528 4.868 4.340 0.000 0.000 0.258 6 L C -1.576 175.245 176.870 -0.082 0.000 0.973 6 L CA -0.478 54.381 54.840 0.030 0.000 0.826 6 L CB 2.549 44.682 42.059 0.124 0.000 1.372 6 L HN -0.189 nan 8.230 nan 0.000 0.409 7 S N 3.313 118.951 115.700 -0.103 0.000 2.616 7 S HA 0.728 5.198 4.470 0.000 0.000 0.276 7 S C -1.491 172.981 174.600 -0.214 0.000 1.159 7 S CA -0.487 57.551 58.200 -0.271 0.000 1.000 7 S CB 0.249 63.358 63.200 -0.151 0.000 1.117 7 S HN 0.700 nan 8.310 nan 0.000 0.464 8 F N 2.537 122.211 119.950 -0.460 0.000 2.603 8 F HA 0.892 5.419 4.527 0.000 0.000 0.317 8 F C -0.718 174.713 175.800 -0.615 0.000 1.066 8 F CA -1.057 56.605 58.000 -0.563 0.000 0.941 8 F CB 1.324 39.840 39.000 -0.806 0.000 1.291 8 F HN 0.510 nan 8.300 nan 0.000 0.472 9 N N 1.155 119.669 118.700 -0.310 0.000 2.425 9 N HA 0.549 5.289 4.740 0.000 0.000 0.289 9 N C -2.372 172.960 175.510 -0.295 0.000 1.074 9 N CA -0.445 52.487 53.050 -0.197 0.000 0.905 9 N CB 1.247 39.786 38.487 0.087 0.000 1.586 9 N HN 0.545 nan 8.380 nan 0.000 0.490 10 F N 1.979 122.000 119.950 0.119 0.000 2.382 10 F HA 0.363 4.890 4.527 0.000 0.000 0.361 10 F C 0.879 176.621 175.800 -0.096 0.000 1.109 10 F CA -0.978 56.985 58.000 -0.062 0.000 1.031 10 F CB 1.508 40.348 39.000 -0.266 0.000 1.234 10 F HN 0.482 nan 8.300 nan 0.000 0.445 11 D N 1.490 121.949 120.400 0.098 0.000 2.269 11 D HA -0.047 4.593 4.640 0.000 0.000 0.208 11 D C 0.762 177.075 176.300 0.022 0.000 0.963 11 D CA 1.195 55.234 54.000 0.065 0.000 0.864 11 D CB 0.606 41.441 40.800 0.058 0.000 0.936 11 D HN 0.447 nan 8.370 nan 0.000 0.505 12 K N -1.095 119.268 120.400 -0.061 0.000 2.615 12 K HA 0.319 4.639 4.320 0.000 0.000 0.291 12 K C -1.690 174.758 176.600 -0.254 0.000 1.017 12 K CA -0.601 55.642 56.287 -0.074 0.000 0.882 12 K CB 1.157 33.686 32.500 0.049 0.000 1.522 12 K HN -0.294 nan 8.250 nan 0.000 0.412 13 F N 0.742 120.770 119.950 0.130 0.000 2.523 13 F HA 0.538 5.065 4.527 0.000 0.000 0.329 13 F C -0.143 175.698 175.800 0.069 0.000 1.061 13 F CA -0.729 57.314 58.000 0.072 0.000 0.967 13 F CB 1.990 41.032 39.000 0.071 0.000 1.218 13 F HN 0.187 nan 8.300 nan 0.000 0.480 14 V N -0.183 119.879 119.914 0.246 0.000 2.604 14 V HA 0.630 4.750 4.120 0.000 0.000 0.305 14 V C -2.752 173.423 176.094 0.136 0.000 1.043 14 V CA -2.860 59.533 62.300 0.156 0.000 0.888 14 V CB 1.462 33.352 31.823 0.112 0.000 0.995 14 V HN 0.527 nan 8.190 nan 0.000 0.429 15 P HA 0.037 nan 4.420 nan 0.000 0.260 15 P C -0.146 177.159 177.300 0.009 0.000 1.172 15 P CA 0.783 63.891 63.100 0.013 0.000 0.760 15 P CB -0.167 31.532 31.700 -0.001 0.000 0.773 16 N N -0.303 118.364 118.700 -0.055 0.000 2.727 16 N HA -0.207 4.533 4.740 0.000 0.000 0.251 16 N C -0.072 175.523 175.510 0.141 0.000 1.040 16 N CA 0.472 53.521 53.050 -0.002 0.000 0.712 16 N CB -1.389 37.085 38.487 -0.022 0.000 0.912 16 N HN 0.606 nan 8.380 nan 0.000 0.545 17 Q N 0.598 120.558 119.800 0.268 0.000 2.271 17 Q HA 0.085 4.425 4.340 0.000 0.000 0.273 17 Q C 0.813 176.923 176.000 0.183 0.000 1.051 17 Q CA -0.052 55.878 55.803 0.211 0.000 0.901 17 Q CB 0.662 29.529 28.738 0.215 0.000 1.174 17 Q HN 0.168 nan 8.270 nan 0.000 0.385 18 K N 1.802 122.261 120.400 0.098 0.000 2.283 18 K HA -0.113 4.207 4.320 0.000 0.000 0.202 18 K C 0.802 177.393 176.600 -0.016 0.000 1.048 18 K CA 1.042 57.360 56.287 0.051 0.000 0.948 18 K CB 0.142 32.662 32.500 0.034 0.000 0.742 18 K HN 0.640 nan 8.250 nan 0.000 0.458 19 N N 0.131 118.816 118.700 -0.024 0.000 2.314 19 N HA -0.004 4.736 4.740 0.000 0.000 0.200 19 N C -0.517 174.888 175.510 -0.175 0.000 1.135 19 N CA 0.170 53.158 53.050 -0.104 0.000 0.835 19 N CB 0.279 38.780 38.487 0.023 0.000 0.989 19 N HN -0.056 nan 8.380 nan 0.000 0.478 20 I N 1.195 121.645 120.570 -0.201 0.000 2.498 20 I HA 0.383 4.553 4.170 0.000 0.000 0.290 20 I C -0.225 175.574 176.117 -0.531 0.000 1.032 20 I CA -0.994 60.075 61.300 -0.385 0.000 1.073 20 I CB 1.979 39.625 38.000 -0.591 0.000 1.251 20 I HN -0.071 nan 8.210 nan 0.000 0.426 21 I N 6.058 126.363 120.570 -0.442 0.000 2.304 21 I HA 0.251 4.421 4.170 0.000 0.000 0.291 21 I C -0.638 175.260 176.117 -0.366 0.000 1.018 21 I CA -0.354 60.772 61.300 -0.291 0.000 1.260 21 I CB 0.517 38.419 38.000 -0.163 0.000 1.390 21 I HN 0.261 nan 8.210 nan 0.000 0.475 22 F N 5.155 125.093 119.950 -0.019 0.000 2.410 22 F HA 0.437 4.964 4.527 0.000 0.000 0.349 22 F C 0.406 176.199 175.800 -0.012 0.000 1.117 22 F CA -0.406 57.584 58.000 -0.016 0.000 1.104 22 F CB 0.931 39.918 39.000 -0.022 0.000 1.122 22 F HN 0.388 nan 8.300 nan 0.000 0.483 23 Q N 1.601 121.490 119.800 0.147 0.000 2.375 23 Q HA 0.620 4.960 4.340 0.000 0.000 0.271 23 Q C 0.474 176.521 176.000 0.077 0.000 1.074 23 Q CA -0.530 55.322 55.803 0.082 0.000 0.808 23 Q CB 2.500 31.262 28.738 0.039 0.000 1.327 23 Q HN 0.911 nan 8.270 nan 0.000 0.441 24 G N 2.259 111.089 108.800 0.050 0.000 2.531 24 G HA2 -0.302 3.658 3.960 0.000 0.000 0.274 24 G HA3 -0.302 3.658 3.960 0.000 0.000 0.274 24 G C -0.083 174.845 174.900 0.046 0.000 1.159 24 G CA 0.298 45.421 45.100 0.038 0.000 0.969 24 G HN 0.723 nan 8.290 nan 0.000 0.554 25 D N 1.945 122.374 120.400 0.047 0.000 2.339 25 D HA 0.447 5.087 4.640 0.000 0.000 0.217 25 D C 1.477 177.808 176.300 0.051 0.000 1.050 25 D CA 0.890 54.916 54.000 0.043 0.000 0.856 25 D CB -0.097 40.733 40.800 0.050 0.000 0.922 25 D HN 0.867 nan 8.370 nan 0.000 0.518 26 A N 1.005 123.880 122.820 0.091 0.000 2.498 26 A HA 0.433 4.753 4.320 0.000 0.000 0.239 26 A C 0.737 178.371 177.584 0.083 0.000 1.068 26 A CA 0.161 52.281 52.037 0.138 0.000 0.766 26 A CB 0.237 19.372 19.000 0.224 0.000 1.003 26 A HN 0.192 nan 8.150 nan 0.000 0.497 27 S N -0.123 115.573 115.700 -0.005 0.000 2.636 27 S HA 0.528 4.998 4.470 0.000 0.000 0.266 27 S C -1.043 173.463 174.600 -0.156 0.000 1.147 27 S CA -0.074 57.929 58.200 -0.327 0.000 0.815 27 S CB 0.867 63.895 63.200 -0.286 0.000 1.119 27 S HN 2.105 nan 8.310 nan 0.000 0.470 28 V N 2.084 121.869 119.914 -0.214 0.000 2.448 28 V HA 0.798 4.918 4.120 0.000 0.000 0.295 28 V C 0.307 176.380 176.094 -0.035 0.000 1.025 28 V CA 0.303 62.571 62.300 -0.053 0.000 0.859 28 V CB 1.235 33.095 31.823 0.062 0.000 0.988 28 V HN 1.567 nan 8.190 nan 0.000 0.431 29 S N 3.891 119.596 115.700 0.009 0.000 2.617 29 S HA 0.126 4.596 4.470 0.000 0.000 0.259 29 S C 1.383 176.005 174.600 0.036 0.000 1.301 29 S CA 0.337 58.548 58.200 0.019 0.000 0.984 29 S CB 0.953 64.175 63.200 0.037 0.000 0.954 29 S HN 1.369 nan 8.310 nan 0.000 0.572 30 T N -2.492 112.081 114.554 0.030 0.000 3.035 30 T HA -0.047 4.303 4.350 0.000 0.000 0.268 30 T C 1.483 176.214 174.700 0.053 0.000 1.109 30 T CA 1.115 63.237 62.100 0.036 0.000 1.119 30 T CB -1.347 67.536 68.868 0.025 0.000 0.900 30 T HN 0.841 nan 8.240 nan 0.000 0.503 31 T N -1.594 112.996 114.554 0.061 0.000 3.129 31 T HA 0.451 4.801 4.350 0.000 0.000 0.251 31 T C 1.740 176.500 174.700 0.100 0.000 1.117 31 T CA 0.178 62.321 62.100 0.072 0.000 1.034 31 T CB -0.457 68.451 68.868 0.068 0.000 0.968 31 T HN 0.844 nan 8.240 nan 0.000 0.526 32 G N 0.839 109.710 108.800 0.118 0.000 2.137 32 G HA2 -0.176 3.784 3.960 0.000 0.000 0.237 32 G HA3 -0.176 3.784 3.960 0.000 0.000 0.237 32 G C 0.068 175.129 174.900 0.268 0.000 1.002 32 G CA 0.098 45.306 45.100 0.179 0.000 0.702 32 G HN 1.400 nan 8.290 nan 0.000 0.515 33 V N -0.944 119.089 119.914 0.199 0.000 2.581 33 V HA 0.858 4.978 4.120 0.000 0.000 0.303 33 V C 0.367 176.492 176.094 0.052 0.000 1.041 33 V CA -1.307 61.113 62.300 0.201 0.000 0.907 33 V CB 1.802 33.713 31.823 0.146 0.000 0.994 33 V HN 0.956 nan 8.190 nan 0.000 0.442 34 L N 5.730 126.866 121.223 -0.146 0.000 2.342 34 L HA 0.442 4.782 4.340 0.000 0.000 0.285 34 L C 0.316 177.089 176.870 -0.161 0.000 1.095 34 L CA 0.588 55.214 54.840 -0.356 0.000 0.843 34 L CB 0.361 41.854 42.059 -0.942 0.000 1.201 34 L HN 0.842 nan 8.230 nan 0.000 0.445 35 Q N 4.110 123.876 119.800 -0.058 0.000 2.441 35 Q HA 0.124 4.465 4.340 0.000 0.000 0.234 35 Q C 1.154 177.166 176.000 0.021 0.000 1.078 35 Q CA -0.061 55.745 55.803 0.005 0.000 0.907 35 Q CB 1.429 30.189 28.738 0.037 0.000 1.269 35 Q HN 0.781 nan 8.270 nan 0.000 0.502 36 V N 0.676 120.599 119.914 0.014 0.000 2.913 36 V HA -0.027 4.093 4.120 0.000 0.000 0.260 36 V C 0.571 176.713 176.094 0.080 0.000 1.098 36 V CA 1.266 63.589 62.300 0.038 0.000 1.121 36 V CB 0.510 32.334 31.823 0.002 0.000 0.714 36 V HN 0.511 nan 8.190 nan 0.000 0.487 37 T N 0.952 115.579 114.554 0.122 0.000 2.856 37 T HA 0.353 4.703 4.350 0.000 0.000 0.283 37 T C -0.520 174.274 174.700 0.156 0.000 1.008 37 T CA -0.590 61.607 62.100 0.162 0.000 0.997 37 T CB 1.648 70.702 68.868 0.309 0.000 0.992 37 T HN 0.547 nan 8.240 nan 0.000 0.454 38 K N 2.543 123.039 120.400 0.161 0.000 2.368 38 K HA 0.349 4.669 4.320 0.000 0.000 0.282 38 K C -0.188 176.569 176.600 0.263 0.000 1.035 38 K CA -0.453 55.927 56.287 0.155 0.000 0.973 38 K CB 0.286 32.850 32.500 0.107 0.000 0.957 38 K HN 0.409 nan 8.250 nan 0.000 0.474 39 V N 2.536 122.575 119.914 0.209 0.000 2.275 39 V HA 0.274 4.394 4.120 0.000 0.000 0.272 39 V C 0.290 176.423 176.094 0.064 0.000 1.028 39 V CA 0.101 62.558 62.300 0.260 0.000 0.810 39 V CB 0.746 32.730 31.823 0.269 0.000 1.043 39 V HN 0.856 nan 8.190 nan 0.000 0.453 40 S N 2.946 118.618 115.700 -0.047 0.000 2.641 40 S HA 0.317 4.787 4.470 0.000 0.000 0.239 40 S C 1.259 175.780 174.600 -0.132 0.000 1.081 40 S CA 0.536 58.691 58.200 -0.075 0.000 0.904 40 S CB -0.316 62.851 63.200 -0.055 0.000 0.803 40 S HN 2.032 nan 8.310 nan 0.000 0.510 41 K N 2.249 122.496 120.400 -0.254 0.000 5.269 41 K HA -0.085 4.235 4.320 0.000 0.000 0.389 41 K C -1.887 174.635 176.600 -0.130 0.000 0.851 41 K CA 0.929 57.074 56.287 -0.237 0.000 1.052 41 K CB -2.851 29.511 32.500 -0.230 0.000 1.961 41 K HN 0.633 nan 8.250 nan 0.000 0.344 42 P HA -0.018 nan 4.420 nan 0.000 0.238 42 P C 0.808 178.015 177.300 -0.155 0.000 1.090 42 P CA 0.886 63.917 63.100 -0.115 0.000 0.944 42 P CB -0.116 31.540 31.700 -0.073 0.000 0.881 43 T N 0.537 114.950 114.554 -0.234 0.000 2.795 43 T HA 0.411 4.761 4.350 0.000 0.000 0.314 43 T C 0.298 174.924 174.700 -0.124 0.000 1.069 43 T CA -0.284 61.634 62.100 -0.304 0.000 1.071 43 T CB 1.114 69.683 68.868 -0.497 0.000 0.988 43 T HN 0.416 nan 8.240 nan 0.000 0.543 44 T N -0.429 114.100 114.554 -0.043 0.000 2.749 44 T HA 0.417 4.767 4.350 0.000 0.000 0.310 44 T C -0.486 174.262 174.700 0.080 0.000 1.496 44 T CA -0.654 61.455 62.100 0.015 0.000 1.006 44 T CB 1.356 70.226 68.868 0.003 0.000 1.457 44 T HN 0.865 nan 8.240 nan 0.000 0.497 45 T N 2.380 116.963 114.554 0.048 0.000 2.932 45 T HA 0.523 4.873 4.350 0.000 0.000 0.312 45 T C -0.321 174.416 174.700 0.061 0.000 1.071 45 T CA 0.158 62.286 62.100 0.046 0.000 1.128 45 T CB 0.646 69.518 68.868 0.007 0.000 0.984 45 T HN 0.666 nan 8.240 nan 0.000 0.549 46 S N 1.547 117.287 115.700 0.067 0.000 2.547 46 S HA 0.700 5.170 4.470 0.000 0.000 0.270 46 S C -1.760 172.870 174.600 0.050 0.000 1.150 46 S CA -0.818 57.424 58.200 0.070 0.000 0.850 46 S CB 0.770 64.040 63.200 0.118 0.000 1.118 46 S HN 0.582 nan 8.310 nan 0.000 0.461 47 I N 2.340 122.932 120.570 0.038 0.000 2.571 47 I HA 0.651 4.821 4.170 0.000 0.000 0.289 47 I C 0.086 176.221 176.117 0.030 0.000 1.115 47 I CA -0.560 60.753 61.300 0.023 0.000 1.045 47 I CB 2.267 40.267 38.000 0.000 0.000 1.238 47 I HN 0.788 nan 8.210 nan 0.000 0.424 48 G N 5.366 114.186 108.800 0.034 0.000 2.696 48 G HA2 0.774 4.734 3.960 0.000 0.000 0.295 48 G HA3 0.774 4.734 3.960 0.000 0.000 0.295 48 G C -1.545 173.386 174.900 0.050 0.000 1.398 48 G CA -0.705 44.425 45.100 0.049 0.000 0.920 48 G HN 0.497 nan 8.290 nan 0.000 0.492 49 R N -0.430 120.111 120.500 0.069 0.000 2.698 49 R HA 0.767 5.107 4.340 0.000 0.000 0.275 49 R C -1.217 175.129 176.300 0.077 0.000 1.001 49 R CA -0.984 55.173 56.100 0.095 0.000 0.896 49 R CB 2.672 33.024 30.300 0.087 0.000 1.218 49 R HN 0.823 nan 8.270 nan 0.000 0.462 50 A N 3.472 126.317 122.820 0.041 0.000 2.385 50 A HA 0.611 4.931 4.320 0.000 0.000 0.290 50 A C -0.939 176.567 177.584 -0.129 0.000 1.094 50 A CA -0.674 51.298 52.037 -0.108 0.000 0.729 50 A CB 0.934 19.855 19.000 -0.131 0.000 1.194 50 A HN 0.544 nan 8.150 nan 0.000 0.442 51 L N 1.524 122.652 121.223 -0.157 0.000 2.333 51 L HA 0.475 4.815 4.340 0.000 0.000 0.269 51 L C -0.396 176.457 176.870 -0.028 0.000 1.010 51 L CA -1.085 53.683 54.840 -0.119 0.000 0.818 51 L CB 1.509 43.492 42.059 -0.126 0.000 1.306 51 L HN 0.764 nan 8.230 nan 0.000 0.430 52 Y N 1.123 121.397 120.300 -0.044 0.000 2.442 52 Y HA 0.191 4.741 4.550 0.000 0.000 0.330 52 Y C 1.104 176.906 175.900 -0.162 0.000 1.129 52 Y CA -0.094 57.928 58.100 -0.130 0.000 1.365 52 Y CB 1.523 39.800 38.460 -0.305 0.000 1.233 52 Y HN 0.718 nan 8.280 nan 0.000 0.529 53 A N 5.193 127.578 122.820 -0.726 0.000 2.032 53 A HA 0.071 4.392 4.320 0.000 0.000 0.221 53 A C 1.145 178.417 177.584 -0.520 0.000 1.165 53 A CA 1.357 53.059 52.037 -0.560 0.000 0.645 53 A CB -0.938 17.788 19.000 -0.458 0.000 0.807 53 A HN 0.903 nan 8.150 nan 0.000 0.453 54 A N -0.103 122.260 122.820 -0.761 0.000 2.304 54 A HA 0.644 4.964 4.320 0.000 0.000 0.323 54 A C -2.641 174.919 177.584 -0.040 0.000 1.195 54 A CA -1.771 50.083 52.037 -0.306 0.000 0.826 54 A CB 0.418 19.302 19.000 -0.193 0.000 1.184 54 A HN 0.167 nan 8.150 nan 0.000 0.496 55 P HA 0.386 nan 4.420 nan 0.000 0.271 55 P C -0.807 176.692 177.300 0.331 0.000 1.233 55 P CA 0.099 63.297 63.100 0.163 0.000 0.789 55 P CB 0.492 32.292 31.700 0.168 0.000 0.951 56 I N 0.640 121.384 120.570 0.290 0.000 2.545 56 I HA 0.269 4.439 4.170 0.000 0.000 0.292 56 I C 0.217 176.279 176.117 -0.091 0.000 1.040 56 I CA -0.817 60.591 61.300 0.179 0.000 1.068 56 I CB 2.015 40.071 38.000 0.092 0.000 1.251 56 I HN 0.235 nan 8.210 nan 0.000 0.424 57 Q N 4.408 123.919 119.800 -0.480 0.000 2.361 57 Q HA 0.220 4.560 4.340 0.000 0.000 0.250 57 Q C 0.317 176.064 176.000 -0.422 0.000 1.023 57 Q CA -0.154 55.044 55.803 -1.008 0.000 0.915 57 Q CB 0.910 28.840 28.738 -1.348 0.000 1.238 57 Q HN 0.650 nan 8.270 nan 0.000 0.451 58 I N 5.633 126.025 120.570 -0.297 0.000 2.876 58 I HA 0.084 4.254 4.170 0.000 0.000 0.264 58 I C -0.463 175.745 176.117 0.152 0.000 1.204 58 I CA 0.541 61.833 61.300 -0.013 0.000 1.485 58 I CB 0.279 38.318 38.000 0.065 0.000 1.103 58 I HN 0.630 nan 8.210 nan 0.000 0.446 59 W N -0.813 120.385 121.300 -0.170 0.000 3.275 59 W HA 0.403 5.063 4.660 0.000 0.000 0.306 59 W C -1.857 174.575 176.519 -0.145 0.000 1.259 59 W CA -1.217 56.065 57.345 -0.106 0.000 1.194 59 W CB 0.333 29.766 29.460 -0.045 0.000 1.375 59 W HN -0.196 nan 8.180 nan 0.000 0.564 60 D N 1.166 121.637 120.400 0.119 0.000 2.308 60 D HA 0.340 4.980 4.640 0.000 0.000 0.242 60 D C 1.125 177.508 176.300 0.138 0.000 1.059 60 D CA -0.200 53.770 54.000 -0.050 0.000 0.830 60 D CB 2.233 43.030 40.800 -0.005 0.000 1.161 60 D HN 0.346 nan 8.370 nan 0.000 0.494 61 S N 2.940 118.601 115.700 -0.065 0.000 2.461 61 S HA -0.037 4.433 4.470 0.000 0.000 0.228 61 S C 1.903 176.582 174.600 0.131 0.000 1.005 61 S CA 0.170 58.467 58.200 0.161 0.000 0.942 61 S CB -0.261 62.943 63.200 0.007 0.000 0.776 61 S HN 0.592 nan 8.310 nan 0.000 0.514 62 I N 2.623 123.232 120.570 0.064 0.000 2.141 62 I HA -0.129 4.041 4.170 0.000 0.000 0.236 62 I C 3.048 179.207 176.117 0.070 0.000 1.071 62 I CA 1.683 63.018 61.300 0.058 0.000 1.345 62 I CB -0.832 37.190 38.000 0.036 0.000 1.066 62 I HN 0.487 nan 8.210 nan 0.000 0.406 63 T N -1.974 112.622 114.554 0.071 0.000 3.067 63 T HA 0.203 4.553 4.350 0.000 0.000 0.261 63 T C 1.650 176.403 174.700 0.089 0.000 1.110 63 T CA 0.629 62.770 62.100 0.068 0.000 1.113 63 T CB 0.325 69.225 68.868 0.054 0.000 0.917 63 T HN 0.606 nan 8.240 nan 0.000 0.499 64 G N 1.561 110.446 108.800 0.142 0.000 2.205 64 G HA2 -0.271 3.689 3.960 0.000 0.000 0.261 64 G HA3 -0.271 3.689 3.960 0.000 0.000 0.261 64 G C 0.090 175.078 174.900 0.147 0.000 0.980 64 G CA 0.196 45.391 45.100 0.159 0.000 0.632 64 G HN 0.681 nan 8.290 nan 0.000 0.533 65 K N 0.173 120.653 120.400 0.133 0.000 2.414 65 K HA 0.433 4.753 4.320 0.000 0.000 0.272 65 K C 0.278 176.981 176.600 0.171 0.000 0.993 65 K CA 0.124 56.479 56.287 0.113 0.000 0.964 65 K CB 1.364 33.913 32.500 0.082 0.000 0.925 65 K HN 0.097 nan 8.250 nan 0.000 0.487 66 V N 1.592 121.593 119.914 0.144 0.000 2.715 66 V HA 0.452 4.572 4.120 0.000 0.000 0.310 66 V C -0.196 176.008 176.094 0.182 0.000 1.054 66 V CA -1.052 61.365 62.300 0.196 0.000 0.928 66 V CB 1.755 33.676 31.823 0.163 0.000 1.007 66 V HN 0.920 nan 8.190 nan 0.000 0.437 67 A N 2.572 125.525 122.820 0.221 0.000 2.316 67 A HA 0.730 5.050 4.320 0.000 0.000 0.284 67 A C 0.200 177.969 177.584 0.309 0.000 1.115 67 A CA -0.213 51.949 52.037 0.208 0.000 0.812 67 A CB 0.659 19.767 19.000 0.180 0.000 1.064 67 A HN 0.734 nan 8.150 nan 0.000 0.489 68 S N 0.253 116.075 115.700 0.204 0.000 2.525 68 S HA 0.785 5.255 4.470 0.000 0.000 0.290 68 S C -0.753 173.952 174.600 0.174 0.000 1.152 68 S CA -0.258 58.032 58.200 0.151 0.000 1.072 68 S CB 0.618 63.812 63.200 -0.009 0.000 1.027 68 S HN 0.808 nan 8.310 nan 0.000 0.500 69 F N -0.169 119.820 119.950 0.065 0.000 2.645 69 F HA 0.934 5.461 4.527 0.000 0.000 0.310 69 F C -0.840 174.867 175.800 -0.154 0.000 1.102 69 F CA -1.382 56.530 58.000 -0.146 0.000 0.952 69 F CB 0.914 39.804 39.000 -0.183 0.000 1.326 69 F HN 0.612 nan 8.300 nan 0.000 0.456 70 A N 1.257 124.019 122.820 -0.097 0.000 2.486 70 A HA 0.784 5.105 4.320 0.000 0.000 0.300 70 A C -1.166 176.343 177.584 -0.125 0.000 1.048 70 A CA -0.562 51.429 52.037 -0.076 0.000 0.696 70 A CB 1.715 20.675 19.000 -0.068 0.000 1.278 70 A HN 1.146 nan 8.150 nan 0.000 0.405 71 T N 0.070 114.667 114.554 0.071 0.000 2.916 71 T HA 0.722 5.072 4.350 0.000 0.000 0.305 71 T C -1.134 173.716 174.700 0.250 0.000 1.119 71 T CA -0.145 62.060 62.100 0.176 0.000 1.008 71 T CB 1.489 70.571 68.868 0.356 0.000 1.129 71 T HN 1.418 nan 8.240 nan 0.000 0.480 72 S N 2.658 118.609 115.700 0.418 0.000 2.547 72 S HA 0.905 5.375 4.470 0.000 0.000 0.281 72 S C -1.644 173.286 174.600 0.551 0.000 1.118 72 S CA -0.686 57.688 58.200 0.291 0.000 0.947 72 S CB 0.528 63.856 63.200 0.215 0.000 1.053 72 S HN 0.700 nan 8.310 nan 0.000 0.482 73 F N 0.289 120.424 119.950 0.309 0.000 2.693 73 F HA 0.793 5.320 4.527 0.000 0.000 0.309 73 F C -0.845 175.082 175.800 0.212 0.000 1.129 73 F CA -0.861 57.336 58.000 0.329 0.000 0.948 73 F CB 1.068 40.288 39.000 0.366 0.000 1.315 73 F HN 0.330 nan 8.300 nan 0.000 0.447 74 S N 1.843 117.781 115.700 0.397 0.000 2.482 74 S HA 0.842 5.312 4.470 0.000 0.000 0.303 74 S C -1.258 173.554 174.600 0.353 0.000 1.091 74 S CA -0.623 57.714 58.200 0.228 0.000 1.057 74 S CB 1.396 64.676 63.200 0.133 0.000 1.031 74 S HN 0.767 nan 8.310 nan 0.000 0.485 75 F N 0.178 120.179 119.950 0.084 0.000 2.626 75 F HA 0.908 5.435 4.527 0.000 0.000 0.311 75 F C -1.616 174.249 175.800 0.109 0.000 1.088 75 F CA -1.133 56.911 58.000 0.074 0.000 0.949 75 F CB 0.877 39.897 39.000 0.033 0.000 1.322 75 F HN 0.281 nan 8.300 nan 0.000 0.461 76 V N 2.238 122.287 119.914 0.225 0.000 2.709 76 V HA 0.631 4.751 4.120 0.000 0.000 0.308 76 V C -1.111 175.171 176.094 0.313 0.000 1.062 76 V CA -0.859 61.540 62.300 0.165 0.000 0.901 76 V CB 1.815 33.709 31.823 0.119 0.000 1.003 76 V HN 0.794 nan 8.190 nan 0.000 0.425 77 V N 4.458 124.602 119.914 0.384 0.000 2.325 77 V HA 0.414 4.534 4.120 0.000 0.000 0.280 77 V C -0.109 176.211 176.094 0.378 0.000 1.016 77 V CA -0.668 61.863 62.300 0.384 0.000 0.818 77 V CB 1.431 33.623 31.823 0.615 0.000 1.019 77 V HN 0.831 nan 8.190 nan 0.000 0.434 78 K N 3.930 124.425 120.400 0.158 0.000 2.316 78 K HA 0.771 5.091 4.320 0.000 0.000 0.267 78 K C -0.125 176.539 176.600 0.107 0.000 1.025 78 K CA -0.316 56.063 56.287 0.154 0.000 0.896 78 K CB 1.371 33.930 32.500 0.098 0.000 1.124 78 K HN 0.732 nan 8.250 nan 0.000 0.451 79 A N 3.687 126.642 122.820 0.225 0.000 2.306 79 A HA 0.220 4.540 4.320 0.000 0.000 0.314 79 A C 0.223 177.912 177.584 0.174 0.000 1.164 79 A CA -0.614 51.521 52.037 0.165 0.000 0.822 79 A CB 0.672 19.819 19.000 0.245 0.000 1.130 79 A HN 0.877 nan 8.150 nan 0.000 0.496 80 D N 1.137 121.650 120.400 0.190 0.000 2.084 80 D HA -0.054 4.586 4.640 0.000 0.000 0.196 80 D C 0.891 177.267 176.300 0.125 0.000 0.985 80 D CA 1.502 55.604 54.000 0.171 0.000 0.826 80 D CB 0.082 41.000 40.800 0.196 0.000 0.978 80 D HN 0.628 nan 8.370 nan 0.000 0.456 81 K N 0.060 120.535 120.400 0.125 0.000 2.761 81 K HA 0.207 4.527 4.320 0.000 0.000 0.286 81 K C 1.554 178.234 176.600 0.132 0.000 1.019 81 K CA 0.062 56.411 56.287 0.103 0.000 1.070 81 K CB 0.275 32.827 32.500 0.087 0.000 1.387 81 K HN -0.053 nan 8.250 nan 0.000 0.509 82 S N -0.520 115.256 115.700 0.127 0.000 2.562 82 S HA 0.013 4.483 4.470 0.000 0.000 0.221 82 S C -0.210 174.556 174.600 0.276 0.000 0.975 82 S CA 0.454 58.756 58.200 0.170 0.000 0.918 82 S CB -0.000 63.271 63.200 0.119 0.000 0.772 82 S HN 0.476 nan 8.310 nan 0.000 0.531 83 D N -1.310 119.203 120.400 0.189 0.000 2.661 83 D HA 0.742 5.382 4.640 0.000 0.000 0.228 83 D C -0.320 175.995 176.300 0.025 0.000 1.183 83 D CA -0.116 53.947 54.000 0.104 0.000 0.844 83 D CB 2.001 42.845 40.800 0.074 0.000 1.555 83 D HN 0.288 nan 8.370 nan 0.000 0.453 84 G N -0.618 108.122 108.800 -0.100 0.000 2.727 84 G HA2 0.668 4.628 3.960 0.000 0.000 0.289 84 G HA3 0.668 4.628 3.960 0.000 0.000 0.289 84 G C -1.303 173.554 174.900 -0.072 0.000 1.418 84 G CA -0.569 44.478 45.100 -0.088 0.000 0.818 84 G HN 0.726 nan 8.290 nan 0.000 0.486 85 V N -2.745 117.151 119.914 -0.029 0.000 3.130 85 V HA 0.767 4.887 4.120 0.000 0.000 0.310 85 V C -0.416 175.773 176.094 0.157 0.000 1.158 85 V CA -0.687 61.638 62.300 0.042 0.000 1.029 85 V CB 2.083 33.821 31.823 -0.142 0.000 1.057 85 V HN 0.608 nan 8.190 nan 0.000 0.436 86 D N 0.504 121.039 120.400 0.227 0.000 2.455 86 D HA 0.562 5.202 4.640 0.000 0.000 0.228 86 D C 0.669 177.230 176.300 0.435 0.000 1.070 86 D CA 1.453 55.595 54.000 0.236 0.000 0.881 86 D CB 1.136 42.005 40.800 0.114 0.000 1.087 86 D HN 1.383 nan 8.370 nan 0.000 0.498 87 G N -0.183 108.821 108.800 0.341 0.000 2.369 87 G HA2 0.288 4.248 3.960 0.000 0.000 0.295 87 G HA3 0.288 4.248 3.960 0.000 0.000 0.295 87 G C -2.267 172.510 174.900 -0.205 0.000 1.298 87 G CA -0.862 44.407 45.100 0.282 0.000 0.940 87 G HN 0.158 nan 8.290 nan 0.000 0.536 88 L N -0.198 120.890 121.223 -0.225 0.000 2.371 88 L HA 1.021 5.361 4.340 0.000 0.000 0.262 88 L C -0.123 176.538 176.870 -0.348 0.000 1.006 88 L CA 0.054 54.724 54.840 -0.284 0.000 0.818 88 L CB 1.986 43.950 42.059 -0.158 0.000 1.354 88 L HN 2.194 nan 8.230 nan 0.000 0.415 89 A N 2.845 125.528 122.820 -0.228 0.000 2.515 89 A HA 0.710 5.030 4.320 0.000 0.000 0.298 89 A C -1.880 175.787 177.584 0.140 0.000 1.059 89 A CA -0.411 51.556 52.037 -0.117 0.000 0.698 89 A CB 1.070 19.874 19.000 -0.326 0.000 1.289 89 A HN 0.708 nan 8.150 nan 0.000 0.404 90 F N 2.928 122.910 119.950 0.053 0.000 2.436 90 F HA 0.808 5.335 4.527 0.000 0.000 0.340 90 F C -0.869 174.933 175.800 0.005 0.000 1.113 90 F CA -1.256 56.654 58.000 -0.149 0.000 1.022 90 F CB 0.977 39.931 39.000 -0.077 0.000 1.128 90 F HN 0.653 nan 8.300 nan 0.000 0.466 91 F N 4.227 123.479 119.950 -1.163 0.000 2.685 91 F HA 0.830 5.357 4.527 0.000 0.000 0.315 91 F C -2.518 172.811 175.800 -0.785 0.000 1.126 91 F CA -1.695 55.853 58.000 -0.753 0.000 0.950 91 F CB 1.168 39.913 39.000 -0.424 0.000 1.360 91 F HN 0.267 nan 8.300 nan 0.000 0.469 92 L N 2.221 123.272 121.223 -0.287 0.000 2.381 92 L HA 0.906 5.246 4.340 0.000 0.000 0.274 92 L C -0.298 176.583 176.870 0.017 0.000 0.988 92 L CA -0.448 54.237 54.840 -0.259 0.000 0.824 92 L CB 1.493 43.435 42.059 -0.195 0.000 1.263 92 L HN 1.115 nan 8.230 nan 0.000 0.410 93 A N 3.701 126.543 122.820 0.036 0.000 2.530 93 A HA 1.003 5.323 4.320 0.000 0.000 0.288 93 A C -2.882 174.726 177.584 0.039 0.000 1.172 93 A CA -1.820 50.268 52.037 0.085 0.000 0.733 93 A CB 1.383 20.489 19.000 0.177 0.000 1.320 93 A HN 0.426 nan 8.150 nan 0.000 0.419 94 P HA 0.275 nan 4.420 nan 0.000 0.267 94 P C -0.161 177.160 177.300 0.036 0.000 1.200 94 P CA 0.486 63.612 63.100 0.044 0.000 0.772 94 P CB 0.451 32.172 31.700 0.035 0.000 0.855 95 A N 3.596 126.448 122.820 0.054 0.000 2.573 95 A HA -0.050 4.270 4.320 0.000 0.000 0.250 95 A C 0.766 178.348 177.584 -0.003 0.000 1.049 95 A CA 0.297 52.356 52.037 0.037 0.000 0.767 95 A CB -1.129 17.908 19.000 0.062 0.000 0.965 95 A HN 0.753 nan 8.150 nan 0.000 0.514 96 N N 0.344 119.031 118.700 -0.021 0.000 2.735 96 N HA -0.155 4.586 4.740 0.000 0.000 0.248 96 N C 0.176 175.673 175.510 -0.021 0.000 1.083 96 N CA 1.268 54.298 53.050 -0.034 0.000 0.703 96 N CB -1.494 36.962 38.487 -0.051 0.000 1.005 96 N HN 0.910 nan 8.380 nan 0.000 0.550 97 S N -0.118 115.580 115.700 -0.004 0.000 2.572 97 S HA 0.138 4.608 4.470 0.000 0.000 0.279 97 S C 0.385 174.976 174.600 -0.015 0.000 1.341 97 S CA -0.026 58.171 58.200 -0.006 0.000 1.043 97 S CB 0.829 64.036 63.200 0.011 0.000 0.887 97 S HN 0.144 nan 8.310 nan 0.000 0.516 98 Q N 2.331 122.111 119.800 -0.034 0.000 2.297 98 Q HA 0.463 4.804 4.340 0.000 0.000 0.269 98 Q C -0.168 175.793 176.000 -0.066 0.000 1.051 98 Q CA -0.739 55.042 55.803 -0.038 0.000 0.869 98 Q CB 1.238 29.957 28.738 -0.032 0.000 1.346 98 Q HN 0.750 nan 8.270 nan 0.000 0.457 99 I N 2.897 123.429 120.570 -0.064 0.000 2.598 99 I HA 0.055 4.225 4.170 0.000 0.000 0.284 99 I C -1.833 174.238 176.117 -0.077 0.000 1.140 99 I CA -1.416 59.830 61.300 -0.091 0.000 1.420 99 I CB 0.124 38.084 38.000 -0.066 0.000 1.387 99 I HN 0.181 nan 8.210 nan 0.000 0.553 100 P HA 0.059 nan 4.420 nan 0.000 0.269 100 P C -0.668 176.606 177.300 -0.044 0.000 1.209 100 P CA -0.144 62.916 63.100 -0.067 0.000 0.776 100 P CB 0.451 32.105 31.700 -0.077 0.000 0.876 101 S N 1.389 117.072 115.700 -0.029 0.000 2.549 101 S HA 0.379 4.849 4.470 0.000 0.000 0.283 101 S C 1.345 175.937 174.600 -0.014 0.000 1.320 101 S CA 0.593 58.782 58.200 -0.019 0.000 1.058 101 S CB -0.024 63.168 63.200 -0.013 0.000 0.882 101 S HN 0.930 nan 8.310 nan 0.000 0.498 102 G N 1.866 110.660 108.800 -0.010 0.000 2.176 102 G HA2 -0.259 3.701 3.960 0.000 0.000 0.252 102 G HA3 -0.259 3.701 3.960 0.000 0.000 0.252 102 G C 0.155 175.054 174.900 -0.002 0.000 1.024 102 G CA 0.337 45.436 45.100 -0.002 0.000 0.755 102 G HN 0.798 nan 8.290 nan 0.000 0.507 103 S N -0.515 115.175 115.700 -0.016 0.000 2.617 103 S HA 0.797 5.267 4.470 0.000 0.000 0.269 103 S C 0.750 175.340 174.600 -0.017 0.000 1.292 103 S CA 0.689 58.876 58.200 -0.023 0.000 1.010 103 S CB 1.023 64.189 63.200 -0.056 0.000 0.944 103 S HN 1.646 nan 8.310 nan 0.000 0.536 104 S N 1.717 117.405 115.700 -0.019 0.000 2.671 104 S HA 0.753 5.223 4.470 0.000 0.000 0.299 104 S C 0.931 175.494 174.600 -0.062 0.000 1.116 104 S CA -0.339 57.850 58.200 -0.018 0.000 0.912 104 S CB 1.036 64.250 63.200 0.024 0.000 1.130 104 S HN 0.919 nan 8.310 nan 0.000 0.501 105 A N 0.858 123.639 122.820 -0.066 0.000 1.933 105 A HA 0.171 4.491 4.320 0.000 0.000 0.218 105 A C 2.028 179.471 177.584 -0.235 0.000 1.175 105 A CA 1.719 53.698 52.037 -0.097 0.000 0.628 105 A CB -1.682 17.276 19.000 -0.069 0.000 0.814 105 A HN 1.281 nan 8.150 nan 0.000 0.444 106 G N -1.341 107.353 108.800 -0.175 0.000 2.559 106 G HA2 0.010 3.970 3.960 0.000 0.000 0.216 106 G HA3 0.010 3.970 3.960 0.000 0.000 0.216 106 G C 1.217 175.842 174.900 -0.458 0.000 1.126 106 G CA 0.808 45.787 45.100 -0.201 0.000 0.778 106 G HN 0.505 nan 8.290 nan 0.000 0.543 107 M N -0.485 118.883 119.600 -0.387 0.000 2.346 107 M HA 0.315 4.795 4.480 0.000 0.000 0.280 107 M C 0.025 176.200 176.300 -0.209 0.000 1.075 107 M CA -0.421 54.726 55.300 -0.255 0.000 0.989 107 M CB 0.555 33.141 32.600 -0.024 0.000 1.447 107 M HN 0.094 nan 8.290 nan 0.000 0.511 108 F N 1.043 121.000 119.950 0.011 0.000 3.100 108 F HA -0.254 4.273 4.527 0.000 0.000 0.284 108 F C 1.276 176.966 175.800 -0.184 0.000 0.875 108 F CA 0.994 58.942 58.000 -0.086 0.000 1.039 108 F CB -2.782 36.164 39.000 -0.088 0.000 1.111 108 F HN 0.545 nan 8.300 nan 0.000 0.575 109 G N -0.683 108.071 108.800 -0.078 0.000 2.179 109 G HA2 -0.325 3.635 3.960 0.000 0.000 0.257 109 G HA3 -0.325 3.635 3.960 0.000 0.000 0.257 109 G C 0.798 175.517 174.900 -0.301 0.000 1.010 109 G CA 0.496 45.508 45.100 -0.147 0.000 0.736 109 G HN 0.599 nan 8.290 nan 0.000 0.513 110 L N -2.369 118.616 121.223 -0.397 0.000 2.537 110 L HA 0.472 4.812 4.340 0.000 0.000 0.224 110 L C 0.654 176.968 176.870 -0.927 0.000 1.065 110 L CA 0.191 54.553 54.840 -0.796 0.000 0.860 110 L CB 0.188 41.603 42.059 -1.073 0.000 1.086 110 L HN 0.147 nan 8.230 nan 0.000 0.482 111 F N -1.922 117.933 119.950 -0.158 0.000 2.577 111 F HA 0.344 4.871 4.527 0.000 0.000 0.318 111 F C 1.189 176.916 175.800 -0.122 0.000 1.065 111 F CA -0.508 57.404 58.000 -0.145 0.000 0.929 111 F CB 1.723 40.615 39.000 -0.181 0.000 1.237 111 F HN -0.419 nan 8.300 nan 0.000 0.468 112 S N -0.213 115.544 115.700 0.096 0.000 2.458 112 S HA 0.086 4.557 4.470 0.000 0.000 0.223 112 S C 0.434 175.047 174.600 0.022 0.000 1.019 112 S CA 0.886 59.105 58.200 0.032 0.000 0.937 112 S CB -0.070 63.141 63.200 0.019 0.000 0.788 112 S HN 0.739 nan 8.310 nan 0.000 0.511 113 S N -0.600 115.108 115.700 0.012 0.000 2.757 113 S HA 0.370 4.840 4.470 0.000 0.000 0.285 113 S C 0.273 174.755 174.600 -0.196 0.000 1.196 113 S CA 0.075 58.242 58.200 -0.056 0.000 0.856 113 S CB 0.997 64.174 63.200 -0.039 0.000 1.212 113 S HN 0.166 nan 8.310 nan 0.000 0.516 114 S N -0.370 115.193 115.700 -0.228 0.000 2.577 114 S HA 0.270 4.740 4.470 0.000 0.000 0.219 114 S C -0.180 174.240 174.600 -0.301 0.000 0.962 114 S CA -0.395 57.563 58.200 -0.404 0.000 0.921 114 S CB -0.623 62.400 63.200 -0.296 0.000 0.789 114 S HN 0.621 nan 8.310 nan 0.000 0.497 115 D N 2.310 122.589 120.400 -0.202 0.000 2.358 115 D HA 0.159 4.799 4.640 0.000 0.000 0.244 115 D C -0.436 175.751 176.300 -0.188 0.000 1.163 115 D CA 0.141 54.054 54.000 -0.146 0.000 0.945 115 D CB 1.282 42.033 40.800 -0.082 0.000 1.152 115 D HN 0.214 nan 8.370 nan 0.000 0.451 116 S N 0.671 116.290 115.700 -0.134 0.000 2.921 116 S HA 0.139 4.609 4.470 0.000 0.000 0.244 116 S C -0.383 174.179 174.600 -0.062 0.000 1.291 116 S CA -0.751 57.375 58.200 -0.124 0.000 1.010 116 S CB -0.366 62.772 63.200 -0.104 0.000 1.255 116 S HN 0.146 nan 8.310 nan 0.000 0.492 117 K N 1.925 122.301 120.400 -0.041 0.000 2.227 117 K HA 0.201 4.521 4.320 0.000 0.000 0.280 117 K C 1.337 177.947 176.600 0.017 0.000 1.041 117 K CA -0.281 56.003 56.287 -0.005 0.000 0.905 117 K CB 1.095 33.600 32.500 0.009 0.000 1.068 117 K HN 0.608 nan 8.250 nan 0.000 0.470 118 S N 0.484 116.193 115.700 0.016 0.000 2.474 118 S HA -0.145 4.325 4.470 0.000 0.000 0.235 118 S C 1.671 176.294 174.600 0.039 0.000 0.997 118 S CA 1.204 59.420 58.200 0.027 0.000 0.949 118 S CB -0.226 62.986 63.200 0.020 0.000 0.766 118 S HN 0.613 nan 8.310 nan 0.000 0.517 119 S N 1.658 117.379 115.700 0.036 0.000 2.522 119 S HA 0.048 4.518 4.470 0.000 0.000 0.227 119 S C 1.382 176.009 174.600 0.045 0.000 0.986 119 S CA 0.489 58.712 58.200 0.039 0.000 0.929 119 S CB -0.837 62.380 63.200 0.029 0.000 0.769 119 S HN 0.700 nan 8.310 nan 0.000 0.529 120 N N 1.629 120.367 118.700 0.063 0.000 2.120 120 N HA -0.086 4.655 4.740 0.000 0.000 0.188 120 N C -0.198 175.346 175.510 0.057 0.000 1.024 120 N CA 0.847 53.946 53.050 0.081 0.000 0.852 120 N CB -0.311 38.292 38.487 0.192 0.000 1.003 120 N HN 0.429 nan 8.380 nan 0.000 0.424 121 Q N 0.029 119.872 119.800 0.072 0.000 2.452 121 Q HA -0.169 4.171 4.340 0.000 0.000 0.318 121 Q C -1.250 174.784 176.000 0.058 0.000 1.386 121 Q CA 0.418 56.262 55.803 0.068 0.000 0.872 121 Q CB -1.468 27.310 28.738 0.067 0.000 1.151 121 Q HN 0.506 nan 8.270 nan 0.000 0.417 122 I N 0.820 121.437 120.570 0.079 0.000 2.582 122 I HA 0.534 4.704 4.170 0.000 0.000 0.292 122 I C -0.071 176.111 176.117 0.109 0.000 1.066 122 I CA -0.953 60.382 61.300 0.057 0.000 1.053 122 I CB 1.849 39.807 38.000 -0.071 0.000 1.241 122 I HN 0.104 nan 8.210 nan 0.000 0.421 123 I N 5.166 125.789 120.570 0.088 0.000 2.466 123 I HA 0.696 4.866 4.170 0.000 0.000 0.289 123 I C -0.385 175.798 176.117 0.110 0.000 1.026 123 I CA -0.349 61.014 61.300 0.104 0.000 1.078 123 I CB 1.986 40.036 38.000 0.084 0.000 1.249 123 I HN 0.631 nan 8.210 nan 0.000 0.429 124 A N 5.559 128.460 122.820 0.135 0.000 2.539 124 A HA 0.832 5.152 4.320 0.000 0.000 0.296 124 A C -1.431 176.222 177.584 0.115 0.000 1.073 124 A CA -0.527 51.586 52.037 0.126 0.000 0.700 124 A CB 2.048 21.108 19.000 0.099 0.000 1.296 124 A HN 0.344 nan 8.150 nan 0.000 0.405 125 V N 2.506 122.490 119.914 0.116 0.000 2.334 125 V HA 0.389 4.509 4.120 0.000 0.000 0.281 125 V C -0.093 175.829 176.094 -0.287 0.000 1.016 125 V CA -0.345 61.937 62.300 -0.030 0.000 0.832 125 V CB 0.967 32.850 31.823 0.100 0.000 0.999 125 V HN 0.989 nan 8.190 nan 0.000 0.439 126 E N 4.140 124.091 120.200 -0.415 0.000 2.214 126 E HA 0.632 4.982 4.350 0.000 0.000 0.274 126 E C -1.487 174.585 176.600 -0.879 0.000 0.977 126 E CA -0.710 55.352 56.400 -0.563 0.000 0.827 126 E CB 1.599 31.113 29.700 -0.309 0.000 1.130 126 E HN 0.431 nan 8.360 nan 0.000 0.394 127 F N 1.532 121.241 119.950 -0.401 0.000 2.453 127 F HA 0.205 4.732 4.527 0.000 0.000 0.358 127 F C -0.213 175.520 175.800 -0.113 0.000 1.129 127 F CA -0.972 56.718 58.000 -0.517 0.000 1.200 127 F CB 0.931 39.457 39.000 -0.790 0.000 1.431 127 F HN 0.438 nan 8.300 nan 0.000 0.503 128 D N 1.556 121.981 120.400 0.042 0.000 2.336 128 D HA 0.081 4.721 4.640 0.000 0.000 0.249 128 D C 1.238 177.751 176.300 0.355 0.000 1.213 128 D CA 0.228 54.336 54.000 0.180 0.000 0.870 128 D CB 1.322 42.011 40.800 -0.185 0.000 1.076 128 D HN 0.548 nan 8.370 nan 0.000 0.483 129 T N 1.101 115.899 114.554 0.407 0.000 3.057 129 T HA 0.006 4.356 4.350 0.000 0.000 0.254 129 T C 0.623 175.500 174.700 0.294 0.000 1.094 129 T CA 0.075 62.317 62.100 0.236 0.000 1.088 129 T CB -0.064 68.802 68.868 -0.003 0.000 0.934 129 T HN 0.337 nan 8.240 nan 0.000 0.497 130 Y N 2.191 122.617 120.300 0.210 0.000 2.328 130 Y HA 0.490 5.041 4.550 0.000 0.000 0.336 130 Y C -0.544 175.469 175.900 0.189 0.000 0.960 130 Y CA -2.810 55.339 58.100 0.080 0.000 1.134 130 Y CB 1.121 39.583 38.460 0.002 0.000 1.166 130 Y HN 0.207 nan 8.280 nan 0.000 0.464 131 F N 2.346 121.955 119.950 -0.567 0.000 2.775 131 F HA 0.561 5.088 4.527 0.000 0.000 0.313 131 F C 0.657 176.053 175.800 -0.674 0.000 1.121 131 F CA -1.005 56.717 58.000 -0.464 0.000 1.206 131 F CB -0.306 38.598 39.000 -0.159 0.000 1.052 131 F HN 0.607 nan 8.300 nan 0.000 0.524 132 G N 1.770 109.674 108.800 -1.494 0.000 2.202 132 G HA2 -0.002 3.958 3.960 0.000 0.000 0.251 132 G HA3 -0.002 3.958 3.960 0.000 0.000 0.251 132 G C 0.718 175.377 174.900 -0.402 0.000 1.219 132 G CA -0.220 44.391 45.100 -0.816 0.000 0.943 132 G HN 0.340 nan 8.290 nan 0.000 0.465 133 K N 2.277 122.536 120.400 -0.235 0.000 2.360 133 K HA -0.008 4.312 4.320 0.000 0.000 0.201 133 K C 2.590 179.089 176.600 -0.168 0.000 1.046 133 K CA 1.410 57.580 56.287 -0.195 0.000 0.945 133 K CB 0.004 32.429 32.500 -0.125 0.000 0.750 133 K HN 0.542 nan 8.250 nan 0.000 0.464 134 A N -0.736 122.030 122.820 -0.091 0.000 1.898 134 A HA -0.134 4.186 4.320 0.000 0.000 0.216 134 A C 1.502 178.910 177.584 -0.295 0.000 1.181 134 A CA 1.410 53.367 52.037 -0.132 0.000 0.620 134 A CB -0.432 18.575 19.000 0.011 0.000 0.819 134 A HN 0.387 nan 8.150 nan 0.000 0.442 135 Y N -1.588 118.671 120.300 -0.068 0.000 2.535 135 Y HA 0.237 4.787 4.550 0.000 0.000 0.264 135 Y C 0.649 176.364 175.900 -0.308 0.000 1.087 135 Y CA 0.130 58.193 58.100 -0.062 0.000 1.285 135 Y CB 0.366 38.878 38.460 0.086 0.000 1.200 135 Y HN 0.264 nan 8.280 nan 0.000 0.514 136 N N 2.187 120.650 118.700 -0.395 0.000 2.886 136 N HA 0.132 4.872 4.740 0.000 0.000 0.285 136 N C -2.300 172.522 175.510 -1.147 0.000 1.706 136 N CA -1.126 51.185 53.050 -1.230 0.000 0.904 136 N CB 0.924 38.982 38.487 -0.716 0.000 1.224 136 N HN 0.057 nan 8.380 nan 0.000 0.488 137 P HA -0.146 nan 4.420 nan 0.000 0.219 137 P C 0.900 178.031 177.300 -0.283 0.000 1.146 137 P CA 1.042 63.897 63.100 -0.408 0.000 0.808 137 P CB -0.075 31.504 31.700 -0.202 0.000 0.779 138 W N -0.002 121.282 121.300 -0.027 0.000 2.595 138 W HA 0.161 4.821 4.660 0.000 0.000 0.257 138 W C 0.023 176.505 176.519 -0.061 0.000 1.267 138 W CA -0.296 57.024 57.345 -0.042 0.000 1.300 138 W CB -1.537 27.899 29.460 -0.040 0.000 1.120 138 W HN -0.225 nan 8.180 nan 0.000 0.618 139 D N 2.676 122.936 120.400 -0.233 0.000 2.313 139 D HA 0.160 4.800 4.640 0.000 0.000 0.247 139 D C -1.691 174.440 176.300 -0.282 0.000 1.094 139 D CA -1.794 52.120 54.000 -0.145 0.000 0.925 139 D CB 0.773 41.528 40.800 -0.077 0.000 1.188 139 D HN -0.103 nan 8.370 nan 0.000 0.430 140 P HA 0.157 nan 4.420 nan 0.000 0.279 140 P C -0.400 176.429 177.300 -0.786 0.000 1.282 140 P CA -0.406 62.261 63.100 -0.722 0.000 0.788 140 P CB 0.857 31.881 31.700 -1.128 0.000 1.139 141 D N 0.087 120.012 120.400 -0.792 0.000 2.870 141 D HA 0.249 4.889 4.640 0.000 0.000 0.241 141 D C -0.192 175.566 176.300 -0.904 0.000 1.234 141 D CA 0.576 54.247 54.000 -0.548 0.000 0.844 141 D CB -0.858 39.866 40.800 -0.127 0.000 1.051 141 D HN 0.273 nan 8.370 nan 0.000 0.469 142 F N -2.402 116.810 119.950 -1.230 0.000 2.799 142 F HA 0.347 4.874 4.527 0.000 0.000 0.316 142 F C -0.511 174.968 175.800 -0.536 0.000 1.155 142 F CA -1.582 55.756 58.000 -1.103 0.000 0.916 142 F CB 0.635 39.420 39.000 -0.358 0.000 1.294 142 F HN -0.455 nan 8.300 nan 0.000 0.447 143 K N 2.274 122.767 120.400 0.156 0.000 2.448 143 K HA 0.302 4.622 4.320 0.000 0.000 0.278 143 K C -0.530 176.510 176.600 0.733 0.000 1.009 143 K CA -0.028 56.539 56.287 0.467 0.000 0.995 143 K CB 0.116 32.795 32.500 0.298 0.000 0.917 143 K HN 0.857 nan 8.250 nan 0.000 0.481 144 H N 0.286 119.738 119.070 0.637 0.000 2.966 144 H HA 0.451 5.007 4.556 0.000 0.000 0.330 144 H C -0.929 174.646 175.328 0.411 0.000 1.292 144 H CA -1.054 55.349 56.048 0.591 0.000 1.127 144 H CB 0.858 30.884 29.762 0.440 0.000 1.863 144 H HN 0.338 nan 8.280 nan 0.000 0.543 145 I N 0.892 121.641 120.570 0.298 0.000 2.378 145 I HA 0.529 4.699 4.170 0.000 0.000 0.291 145 I C 0.273 176.427 176.117 0.061 0.000 0.992 145 I CA -0.479 60.777 61.300 -0.073 0.000 1.154 145 I CB 1.866 39.809 38.000 -0.095 0.000 1.315 145 I HN 0.765 nan 8.210 nan 0.000 0.448 146 G N 6.710 115.493 108.800 -0.028 0.000 2.563 146 G HA2 0.658 4.618 3.960 0.000 0.000 0.302 146 G HA3 0.658 4.618 3.960 0.000 0.000 0.302 146 G C -0.956 173.953 174.900 0.015 0.000 1.301 146 G CA -0.458 44.697 45.100 0.092 0.000 0.965 146 G HN 0.317 nan 8.290 nan 0.000 0.480 147 I N 2.089 122.694 120.570 0.058 0.000 2.307 147 I HA 0.272 4.442 4.170 0.000 0.000 0.289 147 I C -0.912 175.252 176.117 0.078 0.000 1.021 147 I CA -0.865 60.474 61.300 0.064 0.000 1.224 147 I CB 1.093 39.138 38.000 0.074 0.000 1.376 147 I HN 0.269 nan 8.210 nan 0.000 0.470 148 D N 6.291 126.747 120.400 0.094 0.000 2.233 148 D HA 0.404 5.044 4.640 0.000 0.000 0.240 148 D C -0.259 176.111 176.300 0.117 0.000 1.074 148 D CA -0.178 53.886 54.000 0.105 0.000 0.838 148 D CB 2.705 43.613 40.800 0.180 0.000 1.124 148 D HN 0.093 nan 8.370 nan 0.000 0.475 149 V N 3.198 123.156 119.914 0.073 0.000 2.357 149 V HA 0.230 4.350 4.120 0.000 0.000 0.281 149 V C 0.490 176.615 176.094 0.052 0.000 1.015 149 V CA -0.806 61.539 62.300 0.075 0.000 0.827 149 V CB 0.369 32.222 31.823 0.050 0.000 1.018 149 V HN 0.709 nan 8.190 nan 0.000 0.432 150 N N 1.687 120.465 118.700 0.130 0.000 2.778 150 N HA -0.193 4.547 4.740 0.000 0.000 0.249 150 N C 0.136 175.594 175.510 -0.086 0.000 1.069 150 N CA 1.178 54.304 53.050 0.127 0.000 0.831 150 N CB -0.347 38.173 38.487 0.055 0.000 1.142 150 N HN 0.700 nan 8.380 nan 0.000 0.573 151 S N -1.241 114.247 115.700 -0.353 0.000 2.552 151 S HA 0.447 4.917 4.470 0.000 0.000 0.272 151 S C 0.117 174.130 174.600 -0.979 0.000 1.150 151 S CA -0.770 56.933 58.200 -0.827 0.000 0.849 151 S CB 1.402 64.349 63.200 -0.420 0.000 1.113 151 S HN 0.150 nan 8.310 nan 0.000 0.458 152 I N 2.927 122.748 120.570 -1.248 0.000 2.830 152 I HA 0.256 4.426 4.170 0.000 0.000 0.263 152 I C 0.989 176.777 176.117 -0.549 0.000 1.230 152 I CA 1.046 61.853 61.300 -0.823 0.000 1.480 152 I CB -0.279 37.098 38.000 -1.039 0.000 1.095 152 I HN 0.594 nan 8.210 nan 0.000 0.455 153 K N 1.357 121.467 120.400 -0.483 0.000 2.219 153 K HA 0.197 4.517 4.320 0.000 0.000 0.280 153 K C -0.072 176.489 176.600 -0.065 0.000 1.104 153 K CA -0.154 56.035 56.287 -0.164 0.000 0.925 153 K CB 0.211 32.645 32.500 -0.109 0.000 1.261 153 K HN 0.135 nan 8.250 nan 0.000 0.445 154 S N 4.004 119.724 115.700 0.033 0.000 2.573 154 S HA -0.067 4.403 4.470 0.000 0.000 0.297 154 S C 1.566 176.187 174.600 0.036 0.000 1.280 154 S CA -0.223 58.011 58.200 0.056 0.000 1.061 154 S CB 0.218 63.492 63.200 0.124 0.000 0.812 154 S HN 0.724 nan 8.310 nan 0.000 0.500 155 I N -0.958 119.633 120.570 0.034 0.000 2.928 155 I HA 0.270 4.441 4.170 0.000 0.000 0.266 155 I C 0.631 176.773 176.117 0.042 0.000 1.234 155 I CA 0.783 62.101 61.300 0.030 0.000 1.483 155 I CB -0.032 37.986 38.000 0.030 0.000 1.097 155 I HN 0.389 nan 8.210 nan 0.000 0.455 156 K N 1.226 121.661 120.400 0.058 0.000 2.569 156 K HA 0.385 4.705 4.320 0.000 0.000 0.259 156 K C -0.903 175.755 176.600 0.096 0.000 0.932 156 K CA -0.281 56.048 56.287 0.069 0.000 0.833 156 K CB 1.805 34.343 32.500 0.064 0.000 1.340 156 K HN 0.276 nan 8.250 nan 0.000 0.429 157 T N -1.113 113.512 114.554 0.117 0.000 2.887 157 T HA 0.764 5.114 4.350 0.000 0.000 0.292 157 T C -1.288 173.541 174.700 0.215 0.000 1.087 157 T CA -0.786 61.424 62.100 0.183 0.000 1.009 157 T CB 1.828 70.801 68.868 0.175 0.000 1.203 157 T HN 0.315 nan 8.240 nan 0.000 0.518 158 V N 0.508 120.597 119.914 0.292 0.000 3.048 158 V HA 0.665 4.785 4.120 0.000 0.000 0.303 158 V C -1.118 175.180 176.094 0.340 0.000 1.214 158 V CA -1.114 61.334 62.300 0.247 0.000 0.984 158 V CB 2.308 34.228 31.823 0.161 0.000 1.054 158 V HN 1.256 nan 8.190 nan 0.000 0.430 159 K N 4.490 124.947 120.400 0.095 0.000 2.484 159 K HA 0.084 4.404 4.320 0.000 0.000 0.280 159 K C -1.111 175.668 176.600 0.299 0.000 1.013 159 K CA 0.245 56.508 56.287 -0.039 0.000 1.029 159 K CB 0.301 32.517 32.500 -0.473 0.000 0.902 159 K HN 0.635 nan 8.250 nan 0.000 0.481 160 W N 6.273 127.716 121.300 0.238 0.000 2.294 160 W HA 0.301 4.961 4.660 0.000 0.000 0.314 160 W C -1.018 175.688 176.519 0.311 0.000 1.044 160 W CA -1.223 56.306 57.345 0.305 0.000 1.284 160 W CB 0.726 30.420 29.460 0.389 0.000 1.231 160 W HN 0.634 nan 8.180 nan 0.000 0.419 161 D N 6.190 126.797 120.400 0.345 0.000 2.688 161 D HA -0.065 4.575 4.640 0.000 0.000 0.228 161 D C 0.005 176.265 176.300 -0.066 0.000 1.116 161 D CA -0.029 54.031 54.000 0.100 0.000 1.023 161 D CB -0.403 40.466 40.800 0.116 0.000 1.100 161 D HN 0.479 nan 8.370 nan 0.000 0.487 162 W N 2.795 123.678 121.300 -0.694 0.000 2.257 162 W HA -0.011 4.649 4.660 0.000 0.000 0.337 162 W C -0.134 176.083 176.519 -0.503 0.000 1.321 162 W CA -0.275 56.568 57.345 -0.836 0.000 1.267 162 W CB 0.586 29.290 29.460 -1.260 0.000 1.187 162 W HN -0.026 nan 8.180 nan 0.000 0.565 163 R N 5.808 125.541 120.500 -1.280 0.000 2.360 163 R HA 0.121 4.461 4.340 0.000 0.000 0.318 163 R C -0.622 174.793 176.300 -1.475 0.000 0.950 163 R CA -1.076 54.221 56.100 -1.337 0.000 0.837 163 R CB 0.989 30.515 30.300 -1.290 0.000 1.165 163 R HN 0.706 nan 8.270 nan 0.000 0.458 164 N N 0.699 118.449 118.700 -1.583 0.000 2.414 164 N HA -0.016 4.724 4.740 0.000 0.000 0.268 164 N C 0.922 176.199 175.510 -0.388 0.000 1.286 164 N CA 1.066 53.519 53.050 -0.995 0.000 0.896 164 N CB 0.353 38.429 38.487 -0.684 0.000 1.093 164 N HN 0.803 nan 8.380 nan 0.000 0.480 165 G N 1.895 110.617 108.800 -0.129 0.000 2.189 165 G HA2 -0.247 3.713 3.960 0.000 0.000 0.267 165 G HA3 -0.247 3.713 3.960 0.000 0.000 0.267 165 G C -0.193 174.678 174.900 -0.048 0.000 0.975 165 G CA 0.109 45.186 45.100 -0.038 0.000 0.644 165 G HN 0.597 nan 8.290 nan 0.000 0.537 166 E N -0.128 120.011 120.200 -0.101 0.000 2.277 166 E HA 0.516 4.866 4.350 0.000 0.000 0.274 166 E C 0.480 177.140 176.600 0.100 0.000 1.022 166 E CA -0.729 55.654 56.400 -0.027 0.000 0.853 166 E CB 1.964 31.586 29.700 -0.129 0.000 1.086 166 E HN 0.119 nan 8.360 nan 0.000 0.397 167 V N 1.637 121.597 119.914 0.077 0.000 2.508 167 V HA 0.307 4.427 4.120 0.000 0.000 0.281 167 V C 0.267 176.308 176.094 -0.088 0.000 1.041 167 V CA -0.280 62.019 62.300 -0.002 0.000 1.016 167 V CB 0.834 32.657 31.823 0.001 0.000 0.984 167 V HN 0.696 nan 8.190 nan 0.000 0.478 168 A N 4.420 126.990 122.820 -0.416 0.000 2.318 168 A HA 0.669 4.989 4.320 0.000 0.000 0.324 168 A C -0.595 176.706 177.584 -0.472 0.000 1.170 168 A CA -0.734 50.851 52.037 -0.754 0.000 0.810 168 A CB 0.612 18.862 19.000 -1.250 0.000 1.198 168 A HN 0.759 nan 8.150 nan 0.000 0.484 169 D N 1.570 121.762 120.400 -0.347 0.000 2.233 169 D HA 0.491 5.131 4.640 0.000 0.000 0.240 169 D C -0.625 175.515 176.300 -0.266 0.000 1.074 169 D CA 0.109 53.975 54.000 -0.223 0.000 0.838 169 D CB 1.847 42.564 40.800 -0.138 0.000 1.124 169 D HN 0.165 nan 8.370 nan 0.000 0.475 170 V N 2.108 121.801 119.914 -0.368 0.000 2.604 170 V HA 0.453 4.573 4.120 0.000 0.000 0.305 170 V C -0.055 175.808 176.094 -0.386 0.000 1.043 170 V CA -0.837 61.195 62.300 -0.447 0.000 0.888 170 V CB 2.318 33.647 31.823 -0.823 0.000 0.995 170 V HN 0.252 nan 8.190 nan 0.000 0.429 171 V N 5.883 125.682 119.914 -0.193 0.000 2.483 171 V HA 0.539 4.659 4.120 0.000 0.000 0.297 171 V C -0.467 175.601 176.094 -0.043 0.000 1.027 171 V CA -0.311 61.933 62.300 -0.095 0.000 0.855 171 V CB 1.776 33.566 31.823 -0.054 0.000 0.995 171 V HN 0.701 nan 8.190 nan 0.000 0.424 172 I N 4.729 125.299 120.570 -0.001 0.000 2.406 172 I HA 0.574 4.744 4.170 0.000 0.000 0.290 172 I C 0.126 176.252 176.117 0.016 0.000 0.999 172 I CA -0.264 61.065 61.300 0.049 0.000 1.124 172 I CB 2.320 40.394 38.000 0.123 0.000 1.289 172 I HN 0.709 nan 8.210 nan 0.000 0.441 173 T N 2.300 116.826 114.554 -0.047 0.000 2.863 173 T HA 0.510 4.860 4.350 0.000 0.000 0.285 173 T C -1.109 173.446 174.700 -0.242 0.000 1.009 173 T CA -0.767 61.240 62.100 -0.155 0.000 0.989 173 T CB 1.867 70.661 68.868 -0.124 0.000 1.004 173 T HN 0.395 nan 8.240 nan 0.000 0.455 174 Y N 1.981 121.904 120.300 -0.629 0.000 2.332 174 Y HA 0.553 5.103 4.550 0.000 0.000 0.326 174 Y C -0.391 175.280 175.900 -0.382 0.000 0.978 174 Y CA -1.170 56.561 58.100 -0.615 0.000 1.205 174 Y CB 1.377 39.152 38.460 -1.142 0.000 1.131 174 Y HN 0.716 nan 8.280 nan 0.000 0.462 175 R N 4.939 124.968 120.500 -0.785 0.000 2.233 175 R HA 0.496 4.836 4.340 0.000 0.000 0.334 175 R C 0.927 176.782 176.300 -0.742 0.000 1.037 175 R CA 0.223 55.989 56.100 -0.557 0.000 0.920 175 R CB 1.212 31.309 30.300 -0.338 0.000 1.137 175 R HN 0.914 nan 8.270 nan 0.000 0.492 176 A N 6.249 128.760 122.820 -0.514 0.000 1.892 176 A HA -0.120 4.200 4.320 0.000 0.000 0.218 176 A C -0.353 177.126 177.584 -0.174 0.000 1.188 176 A CA 1.190 53.070 52.037 -0.261 0.000 0.631 176 A CB -1.072 17.950 19.000 0.037 0.000 0.822 176 A HN 0.547 nan 8.150 nan 0.000 0.447 177 P HA -0.144 nan 4.420 nan 0.000 0.218 177 P C 1.132 178.367 177.300 -0.108 0.000 1.148 177 P CA 2.126 65.168 63.100 -0.096 0.000 0.822 177 P CB -0.457 31.194 31.700 -0.082 0.000 0.784 178 T N -5.021 109.437 114.554 -0.161 0.000 3.054 178 T HA 0.244 4.594 4.350 0.000 0.000 0.255 178 T C 0.728 175.335 174.700 -0.155 0.000 1.035 178 T CA -0.434 61.584 62.100 -0.137 0.000 0.941 178 T CB -0.524 68.267 68.868 -0.130 0.000 1.026 178 T HN 0.040 nan 8.240 nan 0.000 0.533 179 K N 0.728 120.990 120.400 -0.230 0.000 3.016 179 K HA -0.151 4.170 4.320 0.000 0.000 0.262 179 K C -0.087 176.420 176.600 -0.156 0.000 1.043 179 K CA 0.562 56.746 56.287 -0.171 0.000 0.761 179 K CB -2.030 30.474 32.500 0.006 0.000 1.230 179 K HN 0.459 nan 8.250 nan 0.000 0.485 180 S N 0.830 116.338 115.700 -0.319 0.000 2.442 180 S HA 0.502 4.972 4.470 0.000 0.000 0.297 180 S C -0.738 173.769 174.600 -0.154 0.000 1.131 180 S CA -0.951 57.146 58.200 -0.173 0.000 1.092 180 S CB 0.837 63.947 63.200 -0.151 0.000 0.998 180 S HN 0.297 nan 8.310 nan 0.000 0.478 181 L N 5.824 127.073 121.223 0.044 0.000 2.298 181 L HA 0.605 4.945 4.340 0.000 0.000 0.284 181 L C -0.478 176.425 176.870 0.055 0.000 1.013 181 L CA 0.284 55.198 54.840 0.123 0.000 0.824 181 L CB 1.474 43.675 42.059 0.237 0.000 1.221 181 L HN 0.614 nan 8.230 nan 0.000 0.418 182 T N 4.478 119.043 114.554 0.019 0.000 2.807 182 T HA 0.613 4.963 4.350 0.000 0.000 0.279 182 T C -0.750 173.972 174.700 0.036 0.000 0.993 182 T CA -0.414 61.696 62.100 0.017 0.000 0.970 182 T CB 1.599 70.457 68.868 -0.016 0.000 0.950 182 T HN 0.296 nan 8.240 nan 0.000 0.441 183 V N 2.449 122.393 119.914 0.050 0.000 2.384 183 V HA 0.401 4.521 4.120 0.000 0.000 0.287 183 V C -0.173 175.954 176.094 0.054 0.000 1.020 183 V CA -0.811 61.530 62.300 0.068 0.000 0.850 183 V CB 1.371 33.243 31.823 0.082 0.000 0.987 183 V HN 1.039 nan 8.190 nan 0.000 0.436 184 C N 7.140 126.459 119.300 0.032 0.000 2.291 184 C HA 0.714 5.174 4.460 0.000 0.000 0.322 184 C C -0.289 174.696 174.990 -0.008 0.000 1.205 184 C CA -0.559 58.466 59.018 0.012 0.000 1.495 184 C CB -0.192 27.540 27.740 -0.014 0.000 2.127 184 C HN 0.907 nan 8.230 nan 0.000 0.452 185 L N 6.175 127.410 121.223 0.020 0.000 2.346 185 L HA 0.889 5.229 4.340 0.000 0.000 0.276 185 L C -0.287 176.556 176.870 -0.046 0.000 1.006 185 L CA 0.333 55.156 54.840 -0.028 0.000 0.817 185 L CB 1.862 43.949 42.059 0.046 0.000 1.272 185 L HN 0.769 nan 8.230 nan 0.000 0.421 186 S N 2.061 117.666 115.700 -0.157 0.000 2.537 186 S HA 0.524 4.994 4.470 0.000 0.000 0.270 186 S C -1.499 172.953 174.600 -0.247 0.000 1.142 186 S CA -0.689 57.444 58.200 -0.111 0.000 0.870 186 S CB 1.214 64.389 63.200 -0.041 0.000 1.112 186 S HN 0.456 nan 8.310 nan 0.000 0.466 187 Y N 2.629 122.931 120.300 0.003 0.000 2.491 187 Y HA 0.409 4.959 4.550 0.000 0.000 0.334 187 Y C -1.550 174.332 175.900 -0.031 0.000 0.969 187 Y CA -1.959 56.124 58.100 -0.029 0.000 1.241 187 Y CB 1.526 39.967 38.460 -0.033 0.000 1.105 187 Y HN 0.532 nan 8.280 nan 0.000 0.503 188 P HA -0.228 nan 4.420 nan 0.000 0.218 188 P C 1.471 178.798 177.300 0.045 0.000 1.148 188 P CA 1.931 65.057 63.100 0.042 0.000 0.822 188 P CB 0.254 31.962 31.700 0.014 0.000 0.784 189 S N 0.704 116.438 115.700 0.057 0.000 2.400 189 S HA -0.168 4.302 4.470 0.000 0.000 0.232 189 S C 1.367 175.969 174.600 0.002 0.000 1.025 189 S CA 1.725 59.937 58.200 0.019 0.000 0.993 189 S CB -0.974 62.226 63.200 -0.001 0.000 0.808 189 S HN 0.286 nan 8.310 nan 0.000 0.478 190 D N -1.758 118.652 120.400 0.016 0.000 2.516 190 D HA 0.266 4.907 4.640 0.000 0.000 0.241 190 D C 1.190 177.502 176.300 0.020 0.000 1.246 190 D CA 0.410 54.407 54.000 -0.004 0.000 0.808 190 D CB -0.260 40.510 40.800 -0.050 0.000 1.147 190 D HN 0.610 nan 8.370 nan 0.000 0.527 191 G N 0.330 109.161 108.800 0.052 0.000 2.179 191 G HA2 -0.282 3.679 3.960 0.000 0.000 0.260 191 G HA3 -0.282 3.679 3.960 0.000 0.000 0.260 191 G C 0.420 175.370 174.900 0.083 0.000 0.977 191 G CA 0.408 45.541 45.100 0.055 0.000 0.641 191 G HN 0.442 nan 8.290 nan 0.000 0.533 192 T N 1.670 116.299 114.554 0.125 0.000 2.902 192 T HA 0.479 4.829 4.350 0.000 0.000 0.301 192 T C 0.318 175.153 174.700 0.224 0.000 1.012 192 T CA 1.118 63.321 62.100 0.172 0.000 1.151 192 T CB 1.123 70.105 68.868 0.191 0.000 0.946 192 T HN 0.446 nan 8.240 nan 0.000 0.542 193 S N 3.678 119.480 115.700 0.169 0.000 2.541 193 S HA 0.590 5.060 4.470 0.000 0.000 0.280 193 S C -0.701 173.993 174.600 0.156 0.000 1.112 193 S CA -1.077 57.207 58.200 0.141 0.000 0.925 193 S CB 1.422 64.671 63.200 0.080 0.000 1.067 193 S HN 0.632 nan 8.310 nan 0.000 0.479 194 N N 1.415 120.215 118.700 0.167 0.000 2.229 194 N HA 0.657 5.397 4.740 0.000 0.000 0.298 194 N C -1.334 174.250 175.510 0.123 0.000 1.114 194 N CA -0.469 52.686 53.050 0.176 0.000 0.776 194 N CB 2.386 41.047 38.487 0.289 0.000 1.501 194 N HN 0.665 nan 8.380 nan 0.000 0.474 195 I N 0.923 121.554 120.570 0.103 0.000 2.913 195 I HA 0.605 4.775 4.170 0.000 0.000 0.302 195 I C -1.792 174.369 176.117 0.073 0.000 1.246 195 I CA -0.867 60.478 61.300 0.075 0.000 1.010 195 I CB 2.162 40.192 38.000 0.051 0.000 1.259 195 I HN 0.483 nan 8.210 nan 0.000 0.434 196 I N 5.161 125.768 120.570 0.062 0.000 2.743 196 I HA 0.557 4.727 4.170 0.000 0.000 0.292 196 I C -1.228 174.918 176.117 0.049 0.000 1.343 196 I CA 0.262 61.598 61.300 0.059 0.000 1.038 196 I CB 2.268 40.310 38.000 0.070 0.000 1.311 196 I HN 0.660 nan 8.210 nan 0.000 0.426 197 T N 3.960 118.540 114.554 0.043 0.000 2.909 197 T HA 1.020 5.370 4.350 0.000 0.000 0.299 197 T C -0.924 173.801 174.700 0.042 0.000 1.073 197 T CA -0.153 61.969 62.100 0.037 0.000 0.999 197 T CB 1.762 70.640 68.868 0.015 0.000 1.098 197 T HN 1.333 nan 8.240 nan 0.000 0.477 198 A N 1.367 124.217 122.820 0.050 0.000 2.594 198 A HA 0.803 5.123 4.320 0.000 0.000 0.291 198 A C -0.394 177.227 177.584 0.061 0.000 1.105 198 A CA -0.922 51.148 52.037 0.054 0.000 0.694 198 A CB 1.646 20.685 19.000 0.065 0.000 1.291 198 A HN 0.834 nan 8.150 nan 0.000 0.410 199 S N -0.070 115.662 115.700 0.053 0.000 2.475 199 S HA 0.608 5.078 4.470 0.000 0.000 0.281 199 S C -0.699 173.954 174.600 0.089 0.000 1.198 199 S CA -0.284 57.952 58.200 0.059 0.000 1.063 199 S CB 0.631 63.849 63.200 0.030 0.000 0.972 199 S HN 0.862 nan 8.310 nan 0.000 0.486 200 V N 3.427 123.431 119.914 0.150 0.000 2.668 200 V HA 0.314 4.435 4.120 0.000 0.000 0.304 200 V C -0.919 175.284 176.094 0.181 0.000 1.071 200 V CA -0.992 61.395 62.300 0.146 0.000 0.894 200 V CB 2.155 34.067 31.823 0.148 0.000 1.008 200 V HN 0.732 nan 8.190 nan 0.000 0.425 201 D N 3.752 124.201 120.400 0.083 0.000 2.428 201 D HA 0.393 5.033 4.640 0.000 0.000 0.221 201 D C 1.050 177.337 176.300 -0.022 0.000 1.123 201 D CA -0.172 53.858 54.000 0.050 0.000 0.869 201 D CB 1.242 42.034 40.800 -0.014 0.000 1.032 201 D HN 0.447 nan 8.370 nan 0.000 0.506 202 L N 3.302 124.506 121.223 -0.032 0.000 2.042 202 L HA -0.152 4.188 4.340 0.000 0.000 0.210 202 L C 2.401 179.151 176.870 -0.199 0.000 1.076 202 L CA 0.936 55.718 54.840 -0.097 0.000 0.749 202 L CB -0.344 41.651 42.059 -0.107 0.000 0.893 202 L HN 0.436 nan 8.230 nan 0.000 0.432 203 K N 0.556 120.715 120.400 -0.401 0.000 2.152 203 K HA -0.198 4.122 4.320 0.000 0.000 0.206 203 K C 1.960 178.163 176.600 -0.661 0.000 1.048 203 K CA 1.415 57.105 56.287 -0.994 0.000 0.933 203 K CB 0.008 31.964 32.500 -0.906 0.000 0.721 203 K HN 0.317 nan 8.250 nan 0.000 0.447 204 A N -0.007 122.624 122.820 -0.315 0.000 2.072 204 A HA 0.057 4.377 4.320 0.000 0.000 0.216 204 A C 1.733 179.270 177.584 -0.078 0.000 1.156 204 A CA 0.660 52.593 52.037 -0.174 0.000 0.701 204 A CB 0.034 18.967 19.000 -0.111 0.000 0.816 204 A HN 0.255 nan 8.150 nan 0.000 0.458 205 I N -0.943 119.597 120.570 -0.050 0.000 3.039 205 I HA 0.190 4.360 4.170 0.000 0.000 0.270 205 I C 0.371 176.529 176.117 0.069 0.000 1.150 205 I CA 0.493 61.802 61.300 0.016 0.000 1.448 205 I CB 0.154 38.167 38.000 0.022 0.000 1.197 205 I HN 0.087 nan 8.210 nan 0.000 0.450 206 L N 1.869 123.155 121.223 0.105 0.000 2.352 206 L HA 0.451 4.791 4.340 0.000 0.000 0.269 206 L C -2.232 174.877 176.870 0.398 0.000 1.034 206 L CA -1.930 53.025 54.840 0.193 0.000 0.806 206 L CB 0.677 42.834 42.059 0.163 0.000 1.244 206 L HN -0.144 nan 8.230 nan 0.000 0.447 207 P HA 0.119 nan 4.420 nan 0.000 0.277 207 P C -0.141 177.176 177.300 0.029 0.000 1.271 207 P CA -0.362 62.883 63.100 0.240 0.000 0.795 207 P CB 0.881 32.654 31.700 0.123 0.000 1.101 208 E N -0.597 119.328 120.200 -0.457 0.000 2.077 208 E HA -0.141 4.209 4.350 0.000 0.000 0.193 208 E C -0.074 176.110 176.600 -0.695 0.000 0.989 208 E CA 1.426 57.223 56.400 -1.005 0.000 0.800 208 E CB -0.103 28.987 29.700 -1.017 0.000 0.746 208 E HN 0.464 nan 8.360 nan 0.000 0.452 209 W N 1.061 122.242 121.300 -0.197 0.000 2.429 209 W HA 0.349 5.009 4.660 0.000 0.000 0.314 209 W C -0.308 176.170 176.519 -0.068 0.000 1.062 209 W CA -0.760 56.518 57.345 -0.112 0.000 1.211 209 W CB 1.192 30.589 29.460 -0.104 0.000 1.305 209 W HN -0.235 nan 8.180 nan 0.000 0.476 210 V N 0.041 120.028 119.914 0.121 0.000 3.102 210 V HA 0.801 4.921 4.120 0.000 0.000 0.312 210 V C -0.464 175.638 176.094 0.013 0.000 1.135 210 V CA -1.109 61.219 62.300 0.045 0.000 1.022 210 V CB 1.878 33.689 31.823 -0.020 0.000 1.056 210 V HN 0.316 nan 8.190 nan 0.000 0.436 211 S N 1.021 116.689 115.700 -0.053 0.000 2.482 211 S HA 0.828 5.298 4.470 0.000 0.000 0.303 211 S C -0.340 174.082 174.600 -0.297 0.000 1.091 211 S CA -0.379 57.752 58.200 -0.114 0.000 1.057 211 S CB 1.553 64.702 63.200 -0.085 0.000 1.031 211 S HN 1.560 nan 8.310 nan 0.000 0.485 212 V N 0.402 120.099 119.914 -0.361 0.000 2.769 212 V HA 1.114 5.234 4.120 0.000 0.000 0.312 212 V C 0.317 176.021 176.094 -0.650 0.000 1.058 212 V CA -0.193 61.724 62.300 -0.638 0.000 0.952 212 V CB 1.042 32.524 31.823 -0.567 0.000 1.019 212 V HN 1.065 nan 8.190 nan 0.000 0.445 213 G N 1.597 109.643 108.800 -1.258 0.000 2.335 213 G HA2 0.543 4.503 3.960 0.000 0.000 0.291 213 G HA3 0.543 4.503 3.960 0.000 0.000 0.291 213 G C -1.985 172.025 174.900 -1.483 0.000 1.261 213 G CA -0.721 43.680 45.100 -1.165 0.000 0.871 213 G HN 0.743 nan 8.290 nan 0.000 0.491 214 F N 0.799 120.451 119.950 -0.496 0.000 2.561 214 F HA 0.824 5.351 4.527 0.000 0.000 0.321 214 F C 0.652 176.496 175.800 0.073 0.000 1.065 214 F CA -0.318 57.538 58.000 -0.240 0.000 0.934 214 F CB 2.695 41.457 39.000 -0.396 0.000 1.215 214 F HN 0.707 nan 8.300 nan 0.000 0.471 215 S N 0.320 116.170 115.700 0.249 0.000 2.579 215 S HA 0.993 5.463 4.470 0.000 0.000 0.272 215 S C -0.831 173.775 174.600 0.011 0.000 1.141 215 S CA -0.457 57.803 58.200 0.099 0.000 0.843 215 S CB 2.056 65.211 63.200 -0.075 0.000 1.122 215 S HN 1.268 nan 8.310 nan 0.000 0.468 216 G N -0.893 107.915 108.800 0.013 0.000 2.559 216 G HA2 0.782 4.742 3.960 0.000 0.000 0.291 216 G HA3 0.782 4.742 3.960 0.000 0.000 0.291 216 G C -0.610 174.290 174.900 0.000 0.000 1.424 216 G CA -0.276 44.796 45.100 -0.046 0.000 0.786 216 G HN 1.552 nan 8.290 nan 0.000 0.485 217 G N -1.928 106.830 108.800 -0.070 0.000 2.673 217 G HA2 0.631 4.591 3.960 0.000 0.000 0.292 217 G HA3 0.631 4.591 3.960 0.000 0.000 0.292 217 G C -1.906 173.006 174.900 0.020 0.000 1.450 217 G CA -0.387 44.711 45.100 -0.004 0.000 0.837 217 G HN 1.282 nan 8.290 nan 0.000 0.505 218 V N 1.503 121.454 119.914 0.062 0.000 2.398 218 V HA 0.500 4.620 4.120 0.000 0.000 0.282 218 V C 1.111 177.209 176.094 0.007 0.000 1.014 218 V CA 0.289 62.638 62.300 0.081 0.000 0.838 218 V CB 1.068 32.979 31.823 0.147 0.000 1.018 218 V HN 1.127 nan 8.190 nan 0.000 0.432 219 G N 3.242 111.996 108.800 -0.076 0.000 2.511 219 G HA2 -0.066 3.894 3.960 0.000 0.000 0.217 219 G HA3 -0.066 3.894 3.960 0.000 0.000 0.217 219 G C 0.533 175.336 174.900 -0.162 0.000 1.133 219 G CA 0.167 45.183 45.100 -0.140 0.000 0.792 219 G HN 0.612 nan 8.290 nan 0.000 0.539 220 N N -0.479 118.129 118.700 -0.154 0.000 2.540 220 N HA 0.427 5.167 4.740 0.000 0.000 0.275 220 N C 1.127 176.621 175.510 -0.025 0.000 1.053 220 N CA -0.134 52.836 53.050 -0.134 0.000 0.876 220 N CB 1.409 39.758 38.487 -0.230 0.000 1.284 220 N HN -0.049 nan 8.380 nan 0.000 0.518 221 A N 2.903 125.729 122.820 0.010 0.000 2.131 221 A HA -0.089 4.231 4.320 0.000 0.000 0.220 221 A C 1.916 179.540 177.584 0.066 0.000 1.158 221 A CA 1.780 53.858 52.037 0.068 0.000 0.665 221 A CB -0.307 18.706 19.000 0.023 0.000 0.795 221 A HN 0.724 nan 8.150 nan 0.000 0.460 222 A N -0.635 122.198 122.820 0.022 0.000 2.072 222 A HA 0.077 4.397 4.320 0.000 0.000 0.216 222 A C 1.134 178.747 177.584 0.048 0.000 1.156 222 A CA 0.762 52.812 52.037 0.021 0.000 0.701 222 A CB -0.032 18.962 19.000 -0.009 0.000 0.816 222 A HN 0.543 nan 8.150 nan 0.000 0.458 223 E N -0.619 119.608 120.200 0.045 0.000 3.269 223 E HA 0.235 4.585 4.350 0.000 0.000 0.221 223 E C -1.014 175.636 176.600 0.083 0.000 1.113 223 E CA -0.633 55.794 56.400 0.045 0.000 1.385 223 E CB 0.168 29.854 29.700 -0.024 0.000 1.345 223 E HN 0.499 nan 8.360 nan 0.000 0.435 224 F N 3.093 123.037 119.950 -0.009 0.000 2.506 224 F HA 0.055 4.582 4.527 0.000 0.000 0.351 224 F C 0.465 176.269 175.800 0.006 0.000 1.136 224 F CA 0.237 58.239 58.000 0.003 0.000 1.298 224 F CB 0.514 39.517 39.000 0.005 0.000 1.145 224 F HN 0.133 nan 8.300 nan 0.000 0.593 225 E N 2.313 121.870 120.200 -1.072 0.000 2.390 225 E HA 0.366 4.716 4.350 0.000 0.000 0.280 225 E C -1.545 174.332 176.600 -1.205 0.000 0.992 225 E CA -1.024 54.856 56.400 -0.865 0.000 0.790 225 E CB 1.344 30.791 29.700 -0.421 0.000 1.248 225 E HN 0.589 nan 8.360 nan 0.000 0.447 226 T N -0.665 113.443 114.554 -0.743 0.000 2.874 226 T HA 0.374 4.724 4.350 0.000 0.000 0.281 226 T C -0.131 174.206 174.700 -0.604 0.000 0.994 226 T CA -0.571 61.236 62.100 -0.488 0.000 1.015 226 T CB 0.720 69.518 68.868 -0.117 0.000 1.028 226 T HN 0.569 nan 8.240 nan 0.000 0.523 227 H N 0.931 120.011 119.070 0.015 0.000 2.490 227 H HA 0.299 4.855 4.556 0.000 0.000 0.230 227 H C -1.228 174.117 175.328 0.028 0.000 1.417 227 H CA -0.664 55.420 56.048 0.059 0.000 1.449 227 H CB 0.270 30.045 29.762 0.021 0.000 1.649 227 H HN 0.627 nan 8.280 nan 0.000 0.519 228 D N 2.130 122.613 120.400 0.139 0.000 2.233 228 D HA 0.174 4.814 4.640 0.000 0.000 0.240 228 D C 0.484 176.835 176.300 0.084 0.000 1.074 228 D CA -0.460 53.588 54.000 0.080 0.000 0.838 228 D CB 3.032 43.889 40.800 0.095 0.000 1.124 228 D HN 0.249 nan 8.370 nan 0.000 0.475 229 V N 1.416 121.290 119.914 -0.066 0.000 2.398 229 V HA 0.213 4.333 4.120 0.000 0.000 0.286 229 V C 0.297 176.497 176.094 0.176 0.000 1.026 229 V CA -0.535 61.729 62.300 -0.059 0.000 0.868 229 V CB 1.289 32.745 31.823 -0.612 0.000 0.982 229 V HN 0.303 nan 8.190 nan 0.000 0.443 230 L N 4.764 126.165 121.223 0.296 0.000 2.162 230 L HA 0.315 4.655 4.340 0.000 0.000 0.205 230 L C 1.296 178.438 176.870 0.453 0.000 1.086 230 L CA 1.596 56.648 54.840 0.353 0.000 0.778 230 L CB -0.667 41.529 42.059 0.227 0.000 0.928 230 L HN 1.086 nan 8.230 nan 0.000 0.446 231 S N -3.498 112.486 115.700 0.473 0.000 2.596 231 S HA 0.580 5.050 4.470 0.000 0.000 0.270 231 S C -1.908 173.100 174.600 0.680 0.000 1.155 231 S CA -0.780 57.662 58.200 0.403 0.000 0.827 231 S CB 2.145 65.504 63.200 0.266 0.000 1.130 231 S HN 0.086 nan 8.310 nan 0.000 0.467 232 W N 1.444 123.005 121.300 0.436 0.000 3.615 232 W HA 0.624 5.284 4.660 0.000 0.000 0.319 232 W C -2.678 174.106 176.519 0.442 0.000 1.172 232 W CA -1.284 56.424 57.345 0.605 0.000 1.240 232 W CB 1.091 31.101 29.460 0.917 0.000 1.313 232 W HN 0.854 nan 8.180 nan 0.000 0.487 233 Y N 7.173 127.665 120.300 0.319 0.000 2.446 233 Y HA 0.762 5.312 4.550 0.000 0.000 0.345 233 Y C -1.980 173.742 175.900 -0.297 0.000 0.984 233 Y CA -1.836 56.187 58.100 -0.127 0.000 1.058 233 Y CB 1.490 39.929 38.460 -0.036 0.000 1.220 233 Y HN 0.267 nan 8.280 nan 0.000 0.455 234 F N 3.777 122.658 119.950 -1.781 0.000 2.608 234 F HA 0.703 5.230 4.527 0.000 0.000 0.309 234 F C -1.528 173.394 175.800 -1.464 0.000 1.103 234 F CA -0.205 56.865 58.000 -1.550 0.000 0.954 234 F CB 2.019 39.921 39.000 -1.829 0.000 1.267 234 F HN 0.552 nan 8.300 nan 0.000 0.444 235 T N 2.396 116.005 114.554 -1.575 0.000 2.923 235 T HA 0.701 5.051 4.350 0.000 0.000 0.311 235 T C -1.277 172.924 174.700 -0.831 0.000 1.183 235 T CA -0.932 60.611 62.100 -0.927 0.000 1.020 235 T CB 1.643 70.199 68.868 -0.519 0.000 1.165 235 T HN 0.724 nan 8.240 nan 0.000 0.482 236 S N 1.696 117.176 115.700 -0.367 0.000 2.537 236 S HA 0.746 5.216 4.470 0.000 0.000 0.270 236 S C -1.558 173.023 174.600 -0.031 0.000 1.142 236 S CA -0.906 57.222 58.200 -0.119 0.000 0.870 236 S CB 2.062 65.291 63.200 0.050 0.000 1.112 236 S HN 0.858 nan 8.310 nan 0.000 0.466 237 N N 1.522 120.232 118.700 0.017 0.000 2.406 237 N HA 0.290 5.030 4.740 0.000 0.000 0.283 237 N C -1.787 173.746 175.510 0.039 0.000 1.074 237 N CA -0.518 52.541 53.050 0.015 0.000 0.916 237 N CB 1.558 40.041 38.487 -0.006 0.000 1.639 237 N HN 0.711 nan 8.380 nan 0.000 0.485 238 L N 2.724 123.966 121.223 0.031 0.000 2.315 238 L HA 0.496 4.836 4.340 0.000 0.000 0.283 238 L C 0.591 177.481 176.870 0.032 0.000 1.089 238 L CA 0.606 55.469 54.840 0.038 0.000 0.833 238 L CB 0.681 42.751 42.059 0.018 0.000 1.170 238 L HN 0.856 nan 8.230 nan 0.000 0.442 239 E N 0.000 120.223 120.200 0.039 0.000 2.725 239 E HA 0.000 4.350 4.350 0.000 0.000 0.291 239 E CA 0.000 nan 56.400 nan 0.000 0.976 239 E CB 0.000 nan 29.700 nan 0.000 0.812 239 E HN 0.000 nan 8.360 nan 0.000 0.440