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 1qoo_1_B 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 0.000 174.602 174.600 0.003 0.000 1.055 3 S CA 0.000 58.202 58.200 0.004 0.000 1.107 3 S CB 0.000 63.205 63.200 0.008 0.000 0.593 4 D N 1.433 121.830 120.400 -0.004 0.000 2.357 4 D HA 0.269 4.909 4.640 0.000 0.000 0.242 4 D C 0.408 176.709 176.300 0.001 0.000 1.153 4 D CA -0.215 53.779 54.000 -0.010 0.000 0.918 4 D CB 0.673 41.455 40.800 -0.031 0.000 1.181 4 D HN 0.517 nan 8.370 nan 0.000 0.435 5 D N -0.148 120.256 120.400 0.007 0.000 2.092 5 D HA -0.070 4.570 4.640 0.000 0.000 0.193 5 D C 0.625 176.950 176.300 0.041 0.000 0.994 5 D CA 1.081 55.098 54.000 0.028 0.000 0.828 5 D CB 0.081 40.899 40.800 0.031 0.000 0.963 5 D HN 0.157 nan 8.370 nan 0.000 0.450 6 L N -1.374 119.862 121.223 0.022 0.000 2.434 6 L HA 0.528 4.868 4.340 0.000 0.000 0.260 6 L C -1.484 175.337 176.870 -0.082 0.000 0.983 6 L CA -0.487 54.371 54.840 0.029 0.000 0.820 6 L CB 2.536 44.666 42.059 0.119 0.000 1.361 6 L HN -0.179 nan 8.230 nan 0.000 0.410 7 S N 3.290 118.927 115.700 -0.105 0.000 2.616 7 S HA 0.699 5.169 4.470 0.000 0.000 0.276 7 S C -1.500 172.969 174.600 -0.217 0.000 1.159 7 S CA -0.504 57.536 58.200 -0.265 0.000 1.000 7 S CB 0.216 63.333 63.200 -0.139 0.000 1.117 7 S HN 0.660 nan 8.310 nan 0.000 0.464 8 F N 2.525 122.198 119.950 -0.462 0.000 2.588 8 F HA 0.891 5.418 4.527 0.000 0.000 0.314 8 F C -0.752 174.674 175.800 -0.624 0.000 1.069 8 F CA -1.061 56.598 58.000 -0.568 0.000 0.931 8 F CB 1.292 39.799 39.000 -0.821 0.000 1.260 8 F HN 0.510 nan 8.300 nan 0.000 0.465 9 N N 1.245 119.776 118.700 -0.282 0.000 2.397 9 N HA 0.578 5.318 4.740 0.000 0.000 0.291 9 N C -2.377 172.988 175.510 -0.240 0.000 1.065 9 N CA -0.460 52.491 53.050 -0.165 0.000 0.884 9 N CB 1.318 39.880 38.487 0.126 0.000 1.551 9 N HN 0.535 nan 8.380 nan 0.000 0.487 10 F N 1.895 121.918 119.950 0.121 0.000 2.382 10 F HA 0.365 4.892 4.527 0.000 0.000 0.361 10 F C 0.847 176.593 175.800 -0.091 0.000 1.109 10 F CA -1.043 56.919 58.000 -0.063 0.000 1.031 10 F CB 1.569 40.413 39.000 -0.261 0.000 1.234 10 F HN 0.496 nan 8.300 nan 0.000 0.445 11 D N 1.530 121.997 120.400 0.110 0.000 2.277 11 D HA -0.044 4.596 4.640 0.000 0.000 0.208 11 D C 0.739 177.055 176.300 0.026 0.000 0.962 11 D CA 1.145 55.188 54.000 0.072 0.000 0.865 11 D CB 0.699 41.537 40.800 0.065 0.000 0.939 11 D HN 0.439 nan 8.370 nan 0.000 0.510 12 K N -0.919 119.440 120.400 -0.068 0.000 2.607 12 K HA 0.290 4.610 4.320 0.000 0.000 0.287 12 K C -1.719 174.716 176.600 -0.274 0.000 0.996 12 K CA -0.585 55.656 56.287 -0.077 0.000 0.876 12 K CB 1.086 33.612 32.500 0.044 0.000 1.496 12 K HN -0.293 nan 8.250 nan 0.000 0.415 13 F N 0.743 120.765 119.950 0.119 0.000 2.541 13 F HA 0.562 5.089 4.527 0.000 0.000 0.331 13 F C -0.052 175.780 175.800 0.055 0.000 1.057 13 F CA -0.729 57.306 58.000 0.058 0.000 0.975 13 F CB 1.931 40.975 39.000 0.073 0.000 1.246 13 F HN 0.193 nan 8.300 nan 0.000 0.484 14 V N -0.442 119.609 119.914 0.229 0.000 2.735 14 V HA 0.625 4.745 4.120 0.000 0.000 0.310 14 V C -2.776 173.393 176.094 0.125 0.000 1.061 14 V CA -2.848 59.536 62.300 0.140 0.000 0.913 14 V CB 1.484 33.363 31.823 0.093 0.000 1.005 14 V HN 0.518 nan 8.190 nan 0.000 0.428 15 P HA 0.046 nan 4.420 nan 0.000 0.262 15 P C -0.174 177.130 177.300 0.007 0.000 1.182 15 P CA 0.717 63.821 63.100 0.006 0.000 0.761 15 P CB -0.161 31.536 31.700 -0.006 0.000 0.795 16 N N -0.262 118.407 118.700 -0.051 0.000 2.681 16 N HA -0.213 4.527 4.740 0.000 0.000 0.259 16 N C -0.115 175.476 175.510 0.135 0.000 1.066 16 N CA 0.461 53.517 53.050 0.011 0.000 0.717 16 N CB -1.239 37.242 38.487 -0.011 0.000 0.885 16 N HN 0.606 nan 8.380 nan 0.000 0.547 17 Q N 0.763 120.721 119.800 0.263 0.000 2.296 17 Q HA 0.137 4.477 4.340 0.000 0.000 0.263 17 Q C 0.719 176.814 176.000 0.160 0.000 1.026 17 Q CA -0.302 55.618 55.803 0.195 0.000 0.912 17 Q CB 0.705 29.564 28.738 0.201 0.000 1.198 17 Q HN 0.162 nan 8.270 nan 0.000 0.407 18 K N 1.787 122.233 120.400 0.076 0.000 2.362 18 K HA -0.106 4.214 4.320 0.000 0.000 0.200 18 K C 0.656 177.231 176.600 -0.042 0.000 1.046 18 K CA 0.940 57.244 56.287 0.029 0.000 0.952 18 K CB 0.128 32.639 32.500 0.017 0.000 0.753 18 K HN 0.640 nan 8.250 nan 0.000 0.466 19 N N -0.064 118.601 118.700 -0.058 0.000 2.251 19 N HA 0.020 4.760 4.740 0.000 0.000 0.217 19 N C -0.541 174.845 175.510 -0.206 0.000 1.124 19 N CA 0.059 53.023 53.050 -0.142 0.000 0.843 19 N CB 0.361 38.830 38.487 -0.030 0.000 1.024 19 N HN -0.089 nan 8.380 nan 0.000 0.501 20 I N 1.160 121.595 120.570 -0.225 0.000 2.498 20 I HA 0.389 4.559 4.170 0.000 0.000 0.290 20 I C -0.321 175.466 176.117 -0.550 0.000 1.032 20 I CA -0.962 60.111 61.300 -0.380 0.000 1.073 20 I CB 2.056 39.729 38.000 -0.545 0.000 1.251 20 I HN -0.053 nan 8.210 nan 0.000 0.426 21 I N 5.993 126.291 120.570 -0.453 0.000 2.304 21 I HA 0.249 4.419 4.170 0.000 0.000 0.291 21 I C -0.656 175.228 176.117 -0.388 0.000 1.018 21 I CA -0.398 60.710 61.300 -0.319 0.000 1.260 21 I CB 0.560 38.456 38.000 -0.174 0.000 1.390 21 I HN 0.253 nan 8.210 nan 0.000 0.475 22 F N 5.219 125.162 119.950 -0.013 0.000 2.411 22 F HA 0.410 4.937 4.527 0.000 0.000 0.350 22 F C 0.447 176.243 175.800 -0.006 0.000 1.114 22 F CA -0.373 57.621 58.000 -0.009 0.000 1.135 22 F CB 0.809 39.800 39.000 -0.016 0.000 1.120 22 F HN 0.385 nan 8.300 nan 0.000 0.495 23 Q N 1.762 121.653 119.800 0.151 0.000 2.365 23 Q HA 0.618 4.958 4.340 0.000 0.000 0.269 23 Q C 0.504 176.554 176.000 0.083 0.000 1.061 23 Q CA -0.540 55.316 55.803 0.088 0.000 0.816 23 Q CB 2.478 31.243 28.738 0.045 0.000 1.325 23 Q HN 0.909 nan 8.270 nan 0.000 0.446 24 G N 2.378 111.211 108.800 0.056 0.000 2.527 24 G HA2 -0.299 3.661 3.960 0.000 0.000 0.268 24 G HA3 -0.299 3.661 3.960 0.000 0.000 0.268 24 G C -0.095 174.836 174.900 0.051 0.000 1.175 24 G CA 0.257 45.383 45.100 0.043 0.000 0.962 24 G HN 0.725 nan 8.290 nan 0.000 0.560 25 D N 1.950 122.381 120.400 0.051 0.000 2.339 25 D HA 0.438 5.078 4.640 0.000 0.000 0.217 25 D C 1.456 177.786 176.300 0.051 0.000 1.050 25 D CA 0.898 54.925 54.000 0.045 0.000 0.856 25 D CB -0.126 40.705 40.800 0.051 0.000 0.922 25 D HN 0.868 nan 8.370 nan 0.000 0.518 26 A N 1.005 123.881 122.820 0.093 0.000 2.498 26 A HA 0.435 4.755 4.320 0.000 0.000 0.239 26 A C 0.740 178.365 177.584 0.068 0.000 1.068 26 A CA 0.120 52.240 52.037 0.139 0.000 0.766 26 A CB 0.251 19.393 19.000 0.236 0.000 1.003 26 A HN 0.186 nan 8.150 nan 0.000 0.497 27 S N 0.045 115.719 115.700 -0.043 0.000 2.636 27 S HA 0.548 5.018 4.470 0.000 0.000 0.266 27 S C -1.068 173.404 174.600 -0.214 0.000 1.147 27 S CA -0.068 57.897 58.200 -0.393 0.000 0.815 27 S CB 0.933 63.951 63.200 -0.304 0.000 1.119 27 S HN 2.102 nan 8.310 nan 0.000 0.470 28 V N 2.127 121.880 119.914 -0.269 0.000 2.487 28 V HA 0.789 4.909 4.120 0.000 0.000 0.298 28 V C 0.265 176.329 176.094 -0.050 0.000 1.028 28 V CA 0.289 62.540 62.300 -0.080 0.000 0.860 28 V CB 1.211 33.058 31.823 0.039 0.000 0.991 28 V HN 1.559 nan 8.190 nan 0.000 0.427 29 S N 3.908 119.607 115.700 -0.001 0.000 2.617 29 S HA 0.120 4.590 4.470 0.000 0.000 0.259 29 S C 1.393 176.012 174.600 0.032 0.000 1.301 29 S CA 0.339 58.546 58.200 0.013 0.000 0.984 29 S CB 0.942 64.161 63.200 0.033 0.000 0.954 29 S HN 1.364 nan 8.310 nan 0.000 0.572 30 T N -2.424 112.146 114.554 0.027 0.000 3.035 30 T HA -0.057 4.293 4.350 0.000 0.000 0.268 30 T C 1.507 176.238 174.700 0.050 0.000 1.109 30 T CA 1.145 63.265 62.100 0.033 0.000 1.119 30 T CB -1.363 67.519 68.868 0.023 0.000 0.900 30 T HN 0.855 nan 8.240 nan 0.000 0.503 31 T N -1.606 112.983 114.554 0.059 0.000 3.148 31 T HA 0.448 4.798 4.350 0.000 0.000 0.253 31 T C 1.762 176.522 174.700 0.099 0.000 1.134 31 T CA 0.204 62.346 62.100 0.070 0.000 1.051 31 T CB -0.493 68.415 68.868 0.067 0.000 0.959 31 T HN 0.840 nan 8.240 nan 0.000 0.525 32 G N 0.743 109.613 108.800 0.117 0.000 2.136 32 G HA2 -0.184 3.776 3.960 0.000 0.000 0.242 32 G HA3 -0.184 3.776 3.960 0.000 0.000 0.242 32 G C 0.082 175.145 174.900 0.272 0.000 0.989 32 G CA 0.105 45.312 45.100 0.178 0.000 0.682 32 G HN 1.413 nan 8.290 nan 0.000 0.522 33 V N -0.891 119.144 119.914 0.203 0.000 2.581 33 V HA 0.864 4.984 4.120 0.000 0.000 0.303 33 V C 0.363 176.492 176.094 0.059 0.000 1.041 33 V CA -1.252 61.173 62.300 0.208 0.000 0.907 33 V CB 1.815 33.727 31.823 0.149 0.000 0.994 33 V HN 0.965 nan 8.190 nan 0.000 0.442 34 L N 5.689 126.829 121.223 -0.139 0.000 2.342 34 L HA 0.449 4.789 4.340 0.000 0.000 0.285 34 L C 0.306 177.085 176.870 -0.152 0.000 1.095 34 L CA 0.568 55.200 54.840 -0.347 0.000 0.843 34 L CB 0.458 41.962 42.059 -0.926 0.000 1.201 34 L HN 0.839 nan 8.230 nan 0.000 0.445 35 Q N 4.278 124.044 119.800 -0.057 0.000 2.503 35 Q HA 0.129 4.469 4.340 0.000 0.000 0.227 35 Q C 1.241 177.255 176.000 0.023 0.000 1.109 35 Q CA -0.050 55.756 55.803 0.005 0.000 0.922 35 Q CB 1.335 30.093 28.738 0.034 0.000 1.249 35 Q HN 0.800 nan 8.270 nan 0.000 0.530 36 V N 0.132 120.057 119.914 0.019 0.000 2.759 36 V HA -0.053 4.067 4.120 0.000 0.000 0.256 36 V C 0.669 176.812 176.094 0.081 0.000 1.080 36 V CA 1.264 63.592 62.300 0.045 0.000 1.101 36 V CB 0.359 32.191 31.823 0.014 0.000 0.698 36 V HN 0.484 nan 8.190 nan 0.000 0.477 37 T N 0.996 115.621 114.554 0.119 0.000 2.856 37 T HA 0.360 4.710 4.350 0.000 0.000 0.283 37 T C -0.453 174.336 174.700 0.149 0.000 1.008 37 T CA -0.576 61.617 62.100 0.155 0.000 0.997 37 T CB 1.601 70.651 68.868 0.304 0.000 0.992 37 T HN 0.576 nan 8.240 nan 0.000 0.454 38 K N 2.751 123.243 120.400 0.154 0.000 2.412 38 K HA 0.364 4.684 4.320 0.000 0.000 0.281 38 K C -0.282 176.478 176.600 0.268 0.000 1.027 38 K CA -0.451 55.929 56.287 0.156 0.000 0.989 38 K CB 0.276 32.843 32.500 0.111 0.000 0.935 38 K HN 0.416 nan 8.250 nan 0.000 0.475 39 V N 1.621 121.664 119.914 0.215 0.000 2.409 39 V HA 0.690 4.810 4.120 0.000 0.000 0.291 39 V C -0.835 175.301 176.094 0.070 0.000 1.020 39 V CA -0.306 62.156 62.300 0.271 0.000 0.848 39 V CB 1.101 33.091 31.823 0.280 0.000 0.990 39 V HN 0.835 nan 8.190 nan 0.000 0.430 40 S N 2.675 118.338 115.700 -0.063 0.000 2.579 40 S HA 0.804 5.274 4.470 0.000 0.000 0.272 40 S C 0.823 175.329 174.600 -0.156 0.000 1.141 40 S CA -0.209 57.940 58.200 -0.085 0.000 0.843 40 S CB 1.657 64.825 63.200 -0.054 0.000 1.122 40 S HN 1.503 nan 8.310 nan 0.000 0.468 41 K N 0.787 121.127 120.400 -0.101 0.000 2.001 41 K HA -0.013 4.307 4.320 0.000 0.000 0.223 41 K C -1.073 175.445 176.600 -0.136 0.000 1.055 41 K CA 2.156 58.383 56.287 -0.100 0.000 0.965 41 K CB -2.683 29.780 32.500 -0.062 0.000 0.730 41 K HN 0.816 nan 8.250 nan 0.000 0.449 42 P HA 0.230 nan 4.420 nan 0.000 0.297 42 P C -0.545 176.655 177.300 -0.168 0.000 1.342 42 P CA -0.173 62.853 63.100 -0.123 0.000 0.801 42 P CB 0.791 32.446 31.700 -0.076 0.000 0.920 43 T N 0.718 115.117 114.554 -0.258 0.000 2.855 43 T HA 0.322 4.672 4.350 0.000 0.000 0.314 43 T C 0.239 174.875 174.700 -0.107 0.000 1.077 43 T CA 0.060 61.963 62.100 -0.328 0.000 1.095 43 T CB 0.459 69.016 68.868 -0.519 0.000 0.987 43 T HN 0.530 nan 8.240 nan 0.000 0.546 44 T N 0.046 114.596 114.554 -0.006 0.000 2.821 44 T HA 0.432 4.782 4.350 0.000 0.000 0.306 44 T C -0.354 174.405 174.700 0.097 0.000 1.313 44 T CA -0.654 61.469 62.100 0.039 0.000 1.012 44 T CB 1.527 70.405 68.868 0.017 0.000 1.298 44 T HN 0.847 nan 8.240 nan 0.000 0.502 45 T N 2.712 117.301 114.554 0.058 0.000 2.946 45 T HA 0.471 4.821 4.350 0.000 0.000 0.311 45 T C -0.254 174.484 174.700 0.064 0.000 1.063 45 T CA 0.324 62.455 62.100 0.050 0.000 1.139 45 T CB 0.458 69.335 68.868 0.015 0.000 0.994 45 T HN 0.657 nan 8.240 nan 0.000 0.547 46 S N 2.064 117.806 115.700 0.069 0.000 2.550 46 S HA 0.731 5.201 4.470 0.000 0.000 0.270 46 S C -1.693 172.938 174.600 0.051 0.000 1.145 46 S CA -0.836 57.406 58.200 0.071 0.000 0.852 46 S CB 0.826 64.095 63.200 0.116 0.000 1.119 46 S HN 0.590 nan 8.310 nan 0.000 0.465 47 I N 2.118 122.713 120.570 0.041 0.000 2.644 47 I HA 0.661 4.831 4.170 0.000 0.000 0.291 47 I C 0.026 176.163 176.117 0.033 0.000 1.180 47 I CA -0.571 60.745 61.300 0.026 0.000 1.040 47 I CB 2.358 40.361 38.000 0.005 0.000 1.255 47 I HN 0.810 nan 8.210 nan 0.000 0.422 48 G N 5.131 113.952 108.800 0.036 0.000 2.718 48 G HA2 0.759 4.719 3.960 0.000 0.000 0.295 48 G HA3 0.759 4.719 3.960 0.000 0.000 0.295 48 G C -1.652 173.281 174.900 0.056 0.000 1.421 48 G CA -0.721 44.411 45.100 0.053 0.000 0.902 48 G HN 0.500 nan 8.290 nan 0.000 0.501 49 R N -0.453 120.095 120.500 0.079 0.000 2.698 49 R HA 0.767 5.107 4.340 0.000 0.000 0.275 49 R C -1.180 175.175 176.300 0.092 0.000 1.001 49 R CA -0.977 55.189 56.100 0.110 0.000 0.896 49 R CB 2.653 33.020 30.300 0.112 0.000 1.218 49 R HN 0.845 nan 8.270 nan 0.000 0.462 50 A N 3.563 126.419 122.820 0.059 0.000 2.353 50 A HA 0.645 4.965 4.320 0.000 0.000 0.299 50 A C -0.892 176.629 177.584 -0.104 0.000 1.089 50 A CA -0.691 51.295 52.037 -0.084 0.000 0.736 50 A CB 0.946 19.890 19.000 -0.093 0.000 1.195 50 A HN 0.553 nan 8.150 nan 0.000 0.447 51 L N 1.360 122.498 121.223 -0.141 0.000 2.333 51 L HA 0.491 4.831 4.340 0.000 0.000 0.269 51 L C -0.385 176.480 176.870 -0.008 0.000 1.010 51 L CA -1.102 53.675 54.840 -0.106 0.000 0.818 51 L CB 1.422 43.401 42.059 -0.132 0.000 1.306 51 L HN 0.757 nan 8.230 nan 0.000 0.430 52 Y N 0.991 121.268 120.300 -0.038 0.000 2.425 52 Y HA 0.191 4.741 4.550 -0.000 0.000 0.331 52 Y C 1.108 176.908 175.900 -0.167 0.000 1.157 52 Y CA -0.032 57.983 58.100 -0.142 0.000 1.372 52 Y CB 1.536 39.795 38.460 -0.335 0.000 1.253 52 Y HN 0.711 nan 8.280 nan 0.000 0.536 53 A N 5.109 127.489 122.820 -0.732 0.000 2.024 53 A HA 0.115 4.435 4.320 0.000 0.000 0.220 53 A C 1.097 178.367 177.584 -0.523 0.000 1.164 53 A CA 1.274 52.972 52.037 -0.564 0.000 0.643 53 A CB -0.913 17.802 19.000 -0.475 0.000 0.806 53 A HN 0.887 nan 8.150 nan 0.000 0.451 54 A N -0.065 122.301 122.820 -0.758 0.000 2.304 54 A HA 0.648 4.968 4.320 0.000 0.000 0.323 54 A C -2.714 174.862 177.584 -0.013 0.000 1.195 54 A CA -1.790 50.072 52.037 -0.293 0.000 0.826 54 A CB 0.467 19.361 19.000 -0.176 0.000 1.184 54 A HN 0.152 nan 8.150 nan 0.000 0.496 55 P HA 0.388 nan 4.420 nan 0.000 0.272 55 P C -0.813 176.697 177.300 0.351 0.000 1.230 55 P CA 0.126 63.327 63.100 0.168 0.000 0.788 55 P CB 0.512 32.298 31.700 0.144 0.000 0.949 56 I N 0.854 121.616 120.570 0.320 0.000 2.569 56 I HA 0.274 4.444 4.170 0.000 0.000 0.296 56 I C 0.229 176.304 176.117 -0.071 0.000 1.028 56 I CA -0.855 60.569 61.300 0.207 0.000 1.082 56 I CB 2.038 40.101 38.000 0.105 0.000 1.264 56 I HN 0.241 nan 8.210 nan 0.000 0.429 57 Q N 4.350 123.856 119.800 -0.490 0.000 2.361 57 Q HA 0.217 4.558 4.340 0.000 0.000 0.250 57 Q C 0.284 176.034 176.000 -0.418 0.000 1.023 57 Q CA -0.152 55.033 55.803 -1.029 0.000 0.915 57 Q CB 0.900 28.825 28.738 -1.356 0.000 1.238 57 Q HN 0.644 nan 8.270 nan 0.000 0.451 58 I N 5.648 126.048 120.570 -0.284 0.000 3.059 58 I HA 0.098 4.268 4.170 0.000 0.000 0.270 58 I C -0.523 175.695 176.117 0.168 0.000 1.238 58 I CA 0.515 61.819 61.300 0.006 0.000 1.478 58 I CB 0.264 38.317 38.000 0.088 0.000 1.097 58 I HN 0.633 nan 8.210 nan 0.000 0.455 59 W N -0.832 120.363 121.300 -0.176 0.000 3.275 59 W HA 0.399 5.059 4.660 -0.000 0.000 0.306 59 W C -1.890 174.534 176.519 -0.157 0.000 1.259 59 W CA -1.250 56.027 57.345 -0.113 0.000 1.194 59 W CB 0.310 29.741 29.460 -0.048 0.000 1.375 59 W HN -0.190 nan 8.180 nan 0.000 0.564 60 D N 1.132 121.575 120.400 0.072 0.000 2.308 60 D HA 0.347 4.987 4.640 0.000 0.000 0.242 60 D C 1.147 177.497 176.300 0.083 0.000 1.059 60 D CA -0.183 53.763 54.000 -0.090 0.000 0.830 60 D CB 2.234 43.018 40.800 -0.027 0.000 1.161 60 D HN 0.349 nan 8.370 nan 0.000 0.494 61 S N 3.006 118.641 115.700 -0.109 0.000 2.461 61 S HA -0.061 4.409 4.470 0.000 0.000 0.228 61 S C 1.915 176.581 174.600 0.109 0.000 1.005 61 S CA 0.242 58.507 58.200 0.108 0.000 0.942 61 S CB -0.289 62.893 63.200 -0.030 0.000 0.776 61 S HN 0.605 nan 8.310 nan 0.000 0.514 62 I N 2.558 123.157 120.570 0.050 0.000 2.162 62 I HA -0.124 4.046 4.170 0.000 0.000 0.238 62 I C 2.983 179.137 176.117 0.063 0.000 1.076 62 I CA 1.674 63.003 61.300 0.050 0.000 1.353 62 I CB -0.803 37.215 38.000 0.030 0.000 1.063 62 I HN 0.502 nan 8.210 nan 0.000 0.408 63 T N -2.285 112.308 114.554 0.065 0.000 3.067 63 T HA 0.261 4.611 4.350 0.000 0.000 0.257 63 T C 1.636 176.387 174.700 0.085 0.000 1.105 63 T CA 0.572 62.711 62.100 0.064 0.000 1.104 63 T CB 0.521 69.419 68.868 0.050 0.000 0.925 63 T HN 0.569 nan 8.240 nan 0.000 0.498 64 G N 1.637 110.519 108.800 0.136 0.000 2.199 64 G HA2 -0.270 3.690 3.960 0.000 0.000 0.254 64 G HA3 -0.270 3.690 3.960 0.000 0.000 0.254 64 G C 0.101 175.087 174.900 0.143 0.000 0.982 64 G CA 0.156 45.347 45.100 0.151 0.000 0.632 64 G HN 0.670 nan 8.290 nan 0.000 0.529 65 K N 0.263 120.740 120.400 0.127 0.000 2.485 65 K HA 0.413 4.733 4.320 0.000 0.000 0.277 65 K C 0.243 176.943 176.600 0.167 0.000 0.990 65 K CA 0.247 56.600 56.287 0.109 0.000 0.994 65 K CB 1.300 33.847 32.500 0.078 0.000 0.906 65 K HN 0.119 nan 8.250 nan 0.000 0.488 66 V N 1.701 121.698 119.914 0.137 0.000 2.628 66 V HA 0.424 4.544 4.120 0.000 0.000 0.306 66 V C -0.146 176.053 176.094 0.174 0.000 1.045 66 V CA -1.128 61.285 62.300 0.187 0.000 0.905 66 V CB 1.701 33.615 31.823 0.151 0.000 0.997 66 V HN 0.909 nan 8.190 nan 0.000 0.436 67 A N 2.784 125.733 122.820 0.214 0.000 2.354 67 A HA 0.693 5.013 4.320 0.000 0.000 0.269 67 A C 0.288 178.049 177.584 0.294 0.000 1.109 67 A CA -0.142 52.016 52.037 0.201 0.000 0.800 67 A CB 0.534 19.642 19.000 0.179 0.000 1.045 67 A HN 0.742 nan 8.150 nan 0.000 0.489 68 S N 0.400 116.209 115.700 0.182 0.000 2.525 68 S HA 0.772 5.242 4.470 0.000 0.000 0.290 68 S C -0.706 173.982 174.600 0.146 0.000 1.152 68 S CA -0.261 58.009 58.200 0.117 0.000 1.072 68 S CB 0.545 63.724 63.200 -0.036 0.000 1.027 68 S HN 0.783 nan 8.310 nan 0.000 0.500 69 F N -0.014 119.963 119.950 0.045 0.000 2.643 69 F HA 0.947 5.474 4.527 -0.000 0.000 0.314 69 F C -0.809 174.889 175.800 -0.170 0.000 1.096 69 F CA -1.411 56.488 58.000 -0.169 0.000 0.953 69 F CB 0.944 39.817 39.000 -0.212 0.000 1.345 69 F HN 0.608 nan 8.300 nan 0.000 0.468 70 A N 1.117 123.888 122.820 -0.082 0.000 2.520 70 A HA 0.759 5.079 4.320 0.000 0.000 0.298 70 A C -1.220 176.293 177.584 -0.118 0.000 1.051 70 A CA -0.529 51.468 52.037 -0.066 0.000 0.690 70 A CB 1.670 20.627 19.000 -0.071 0.000 1.281 70 A HN 1.138 nan 8.150 nan 0.000 0.402 71 T N 0.080 114.677 114.554 0.071 0.000 2.916 71 T HA 0.731 5.081 4.350 0.000 0.000 0.305 71 T C -1.155 173.697 174.700 0.252 0.000 1.119 71 T CA -0.186 62.015 62.100 0.169 0.000 1.008 71 T CB 1.499 70.565 68.868 0.330 0.000 1.129 71 T HN 1.359 nan 8.240 nan 0.000 0.480 72 S N 2.698 118.655 115.700 0.427 0.000 2.571 72 S HA 0.862 5.332 4.470 0.000 0.000 0.284 72 S C -1.559 173.368 174.600 0.546 0.000 1.128 72 S CA -0.703 57.681 58.200 0.305 0.000 0.970 72 S CB 0.326 63.666 63.200 0.233 0.000 1.039 72 S HN 0.640 nan 8.310 nan 0.000 0.485 73 F N 0.619 120.759 119.950 0.316 0.000 2.668 73 F HA 0.830 5.357 4.527 -0.000 0.000 0.309 73 F C -0.726 175.205 175.800 0.218 0.000 1.117 73 F CA -0.889 57.310 58.000 0.331 0.000 0.951 73 F CB 1.208 40.416 39.000 0.346 0.000 1.323 73 F HN 0.308 nan 8.300 nan 0.000 0.451 74 S N 1.808 117.744 115.700 0.393 0.000 2.502 74 S HA 0.804 5.274 4.470 0.000 0.000 0.304 74 S C -1.246 173.562 174.600 0.348 0.000 1.097 74 S CA -0.615 57.720 58.200 0.225 0.000 1.045 74 S CB 1.290 64.569 63.200 0.132 0.000 1.019 74 S HN 0.719 nan 8.310 nan 0.000 0.481 75 F N 0.402 120.404 119.950 0.085 0.000 2.629 75 F HA 0.940 5.467 4.527 -0.000 0.000 0.316 75 F C -1.422 174.446 175.800 0.113 0.000 1.081 75 F CA -1.205 56.841 58.000 0.075 0.000 0.954 75 F CB 0.876 39.895 39.000 0.030 0.000 1.337 75 F HN 0.269 nan 8.300 nan 0.000 0.474 76 V N 2.103 122.147 119.914 0.216 0.000 2.638 76 V HA 0.605 4.725 4.120 0.000 0.000 0.306 76 V C -1.146 175.127 176.094 0.298 0.000 1.052 76 V CA -0.823 61.571 62.300 0.157 0.000 0.885 76 V CB 1.855 33.748 31.823 0.117 0.000 0.999 76 V HN 0.790 nan 8.190 nan 0.000 0.424 77 V N 4.640 124.775 119.914 0.369 0.000 2.357 77 V HA 0.414 4.534 4.120 0.000 0.000 0.281 77 V C -0.108 176.210 176.094 0.372 0.000 1.015 77 V CA -0.688 61.838 62.300 0.377 0.000 0.827 77 V CB 1.466 33.653 31.823 0.606 0.000 1.018 77 V HN 0.826 nan 8.190 nan 0.000 0.432 78 K N 4.051 124.549 120.400 0.163 0.000 2.316 78 K HA 0.762 5.082 4.320 0.000 0.000 0.267 78 K C -0.086 176.588 176.600 0.124 0.000 1.025 78 K CA -0.314 56.068 56.287 0.159 0.000 0.896 78 K CB 1.311 33.873 32.500 0.102 0.000 1.124 78 K HN 0.729 nan 8.250 nan 0.000 0.451 79 A N 3.761 126.725 122.820 0.239 0.000 2.310 79 A HA 0.206 4.526 4.320 0.000 0.000 0.299 79 A C 0.267 177.961 177.584 0.184 0.000 1.147 79 A CA -0.606 51.542 52.037 0.184 0.000 0.818 79 A CB 0.623 19.782 19.000 0.265 0.000 1.096 79 A HN 0.883 nan 8.150 nan 0.000 0.495 80 D N 1.196 121.716 120.400 0.200 0.000 2.077 80 D HA -0.060 4.580 4.640 0.000 0.000 0.196 80 D C 0.888 177.262 176.300 0.125 0.000 0.986 80 D CA 1.498 55.601 54.000 0.171 0.000 0.829 80 D CB 0.049 40.962 40.800 0.188 0.000 0.983 80 D HN 0.629 nan 8.370 nan 0.000 0.453 81 K N 0.129 120.604 120.400 0.124 0.000 2.761 81 K HA 0.195 4.515 4.320 0.000 0.000 0.286 81 K C 1.663 178.342 176.600 0.132 0.000 1.019 81 K CA 0.082 56.430 56.287 0.102 0.000 1.070 81 K CB 0.275 32.827 32.500 0.086 0.000 1.387 81 K HN -0.036 nan 8.250 nan 0.000 0.509 82 S N -0.540 115.235 115.700 0.125 0.000 2.489 82 S HA -0.020 4.450 4.470 0.000 0.000 0.228 82 S C -0.045 174.721 174.600 0.277 0.000 0.995 82 S CA 0.634 58.934 58.200 0.166 0.000 0.934 82 S CB 0.016 63.286 63.200 0.116 0.000 0.771 82 S HN 0.463 nan 8.310 nan 0.000 0.522 83 D N -1.070 119.443 120.400 0.188 0.000 2.547 83 D HA 0.772 5.412 4.640 0.000 0.000 0.231 83 D C -0.198 176.122 176.300 0.032 0.000 1.099 83 D CA -0.085 53.982 54.000 0.111 0.000 0.901 83 D CB 2.054 42.897 40.800 0.071 0.000 1.478 83 D HN 0.310 nan 8.370 nan 0.000 0.471 84 G N -0.835 107.909 108.800 -0.093 0.000 2.687 84 G HA2 0.643 4.603 3.960 0.000 0.000 0.291 84 G HA3 0.643 4.603 3.960 0.000 0.000 0.291 84 G C -1.392 173.469 174.900 -0.066 0.000 1.420 84 G CA -0.592 44.458 45.100 -0.084 0.000 0.796 84 G HN 0.696 nan 8.290 nan 0.000 0.485 85 V N -2.780 117.120 119.914 -0.024 0.000 3.114 85 V HA 0.772 4.892 4.120 0.000 0.000 0.308 85 V C -0.428 175.762 176.094 0.159 0.000 1.168 85 V CA -0.666 61.660 62.300 0.042 0.000 1.015 85 V CB 2.069 33.815 31.823 -0.129 0.000 1.050 85 V HN 0.630 nan 8.190 nan 0.000 0.433 86 D N 0.596 121.130 120.400 0.224 0.000 2.455 86 D HA 0.564 5.204 4.640 0.000 0.000 0.228 86 D C 0.655 177.216 176.300 0.435 0.000 1.070 86 D CA 1.398 55.533 54.000 0.224 0.000 0.881 86 D CB 1.173 42.030 40.800 0.094 0.000 1.087 86 D HN 1.375 nan 8.370 nan 0.000 0.498 87 G N -0.184 108.828 108.800 0.353 0.000 2.369 87 G HA2 0.301 4.261 3.960 0.000 0.000 0.293 87 G HA3 0.301 4.261 3.960 0.000 0.000 0.293 87 G C -2.263 172.516 174.900 -0.202 0.000 1.301 87 G CA -0.847 44.432 45.100 0.298 0.000 0.913 87 G HN 0.157 nan 8.290 nan 0.000 0.540 88 L N -0.240 120.837 121.223 -0.243 0.000 2.350 88 L HA 1.025 5.365 4.340 0.000 0.000 0.260 88 L C -0.149 176.493 176.870 -0.381 0.000 1.015 88 L CA 0.071 54.728 54.840 -0.305 0.000 0.821 88 L CB 2.057 44.013 42.059 -0.172 0.000 1.370 88 L HN 2.174 nan 8.230 nan 0.000 0.416 89 A N 2.556 125.229 122.820 -0.245 0.000 2.520 89 A HA 0.686 5.006 4.320 0.000 0.000 0.298 89 A C -1.912 175.748 177.584 0.127 0.000 1.051 89 A CA -0.399 51.557 52.037 -0.136 0.000 0.690 89 A CB 1.044 19.831 19.000 -0.356 0.000 1.281 89 A HN 0.689 nan 8.150 nan 0.000 0.402 90 F N 2.952 122.919 119.950 0.028 0.000 2.436 90 F HA 0.808 5.335 4.527 -0.000 0.000 0.340 90 F C -0.868 174.927 175.800 -0.007 0.000 1.113 90 F CA -1.221 56.675 58.000 -0.174 0.000 1.022 90 F CB 0.963 39.888 39.000 -0.126 0.000 1.128 90 F HN 0.644 nan 8.300 nan 0.000 0.466 91 F N 4.325 123.569 119.950 -1.176 0.000 2.662 91 F HA 0.818 5.345 4.527 0.000 0.000 0.312 91 F C -2.511 172.818 175.800 -0.785 0.000 1.113 91 F CA -1.731 55.813 58.000 -0.759 0.000 0.951 91 F CB 1.126 39.869 39.000 -0.429 0.000 1.344 91 F HN 0.256 nan 8.300 nan 0.000 0.462 92 L N 2.396 123.435 121.223 -0.306 0.000 2.356 92 L HA 0.919 5.259 4.340 0.000 0.000 0.277 92 L C -0.262 176.605 176.870 -0.006 0.000 0.996 92 L CA -0.459 54.220 54.840 -0.268 0.000 0.822 92 L CB 1.463 43.405 42.059 -0.194 0.000 1.256 92 L HN 1.113 nan 8.230 nan 0.000 0.413 93 A N 3.680 126.504 122.820 0.007 0.000 2.569 93 A HA 0.978 5.298 4.320 0.000 0.000 0.290 93 A C -2.895 174.709 177.584 0.033 0.000 1.136 93 A CA -1.793 50.286 52.037 0.070 0.000 0.710 93 A CB 1.392 20.495 19.000 0.171 0.000 1.303 93 A HN 0.423 nan 8.150 nan 0.000 0.413 94 P HA 0.249 nan 4.420 nan 0.000 0.265 94 P C -0.101 177.220 177.300 0.035 0.000 1.187 94 P CA 0.604 63.731 63.100 0.045 0.000 0.766 94 P CB 0.440 32.161 31.700 0.035 0.000 0.820 95 A N 3.915 126.767 122.820 0.054 0.000 2.580 95 A HA -0.045 4.275 4.320 0.000 0.000 0.244 95 A C 0.811 178.392 177.584 -0.005 0.000 1.045 95 A CA 0.269 52.327 52.037 0.034 0.000 0.761 95 A CB -1.051 17.985 19.000 0.060 0.000 0.962 95 A HN 0.762 nan 8.150 nan 0.000 0.512 96 N N 0.307 118.992 118.700 -0.024 0.000 2.735 96 N HA -0.155 4.585 4.740 0.000 0.000 0.248 96 N C 0.168 175.666 175.510 -0.021 0.000 1.083 96 N CA 1.256 54.284 53.050 -0.036 0.000 0.703 96 N CB -1.507 36.949 38.487 -0.052 0.000 1.005 96 N HN 0.915 nan 8.380 nan 0.000 0.550 97 S N -0.040 115.657 115.700 -0.005 0.000 2.562 97 S HA 0.140 4.611 4.470 0.000 0.000 0.281 97 S C 0.389 174.983 174.600 -0.010 0.000 1.333 97 S CA -0.055 58.143 58.200 -0.004 0.000 1.052 97 S CB 0.855 64.063 63.200 0.013 0.000 0.884 97 S HN 0.137 nan 8.310 nan 0.000 0.506 98 Q N 2.480 122.264 119.800 -0.027 0.000 2.241 98 Q HA 0.457 4.797 4.340 0.000 0.000 0.262 98 Q C -0.112 175.855 176.000 -0.056 0.000 1.014 98 Q CA -0.745 55.040 55.803 -0.030 0.000 0.885 98 Q CB 1.200 29.922 28.738 -0.027 0.000 1.311 98 Q HN 0.756 nan 8.270 nan 0.000 0.461 99 I N 2.929 123.466 120.570 -0.054 0.000 2.598 99 I HA 0.029 4.199 4.170 0.000 0.000 0.284 99 I C -1.805 174.270 176.117 -0.070 0.000 1.140 99 I CA -1.321 59.931 61.300 -0.080 0.000 1.420 99 I CB 0.044 38.010 38.000 -0.057 0.000 1.387 99 I HN 0.196 nan 8.210 nan 0.000 0.553 100 P HA 0.067 nan 4.420 nan 0.000 0.269 100 P C -0.672 176.604 177.300 -0.041 0.000 1.215 100 P CA -0.182 62.880 63.100 -0.063 0.000 0.780 100 P CB 0.457 32.111 31.700 -0.076 0.000 0.898 101 S N 1.031 116.715 115.700 -0.026 0.000 2.564 101 S HA 0.388 4.858 4.470 0.000 0.000 0.278 101 S C 1.300 175.893 174.600 -0.012 0.000 1.333 101 S CA 0.536 58.726 58.200 -0.016 0.000 1.048 101 S CB 0.058 63.251 63.200 -0.011 0.000 0.900 101 S HN 0.926 nan 8.310 nan 0.000 0.505 102 G N 1.827 110.622 108.800 -0.007 0.000 2.198 102 G HA2 -0.265 3.695 3.960 0.000 0.000 0.260 102 G HA3 -0.265 3.695 3.960 0.000 0.000 0.260 102 G C 0.171 175.071 174.900 -0.000 0.000 1.025 102 G CA 0.443 45.543 45.100 -0.000 0.000 0.769 102 G HN 0.790 nan 8.290 nan 0.000 0.507 103 S N -0.665 115.028 115.700 -0.012 0.000 2.632 103 S HA 0.795 5.265 4.470 0.000 0.000 0.267 103 S C 0.729 175.322 174.600 -0.011 0.000 1.276 103 S CA 0.692 58.881 58.200 -0.017 0.000 0.998 103 S CB 1.029 64.201 63.200 -0.047 0.000 0.953 103 S HN 1.715 nan 8.310 nan 0.000 0.547 104 S N 1.444 117.136 115.700 -0.013 0.000 2.667 104 S HA 0.746 5.216 4.470 0.000 0.000 0.292 104 S C 0.886 175.454 174.600 -0.053 0.000 1.126 104 S CA -0.335 57.857 58.200 -0.013 0.000 0.881 104 S CB 1.048 64.264 63.200 0.026 0.000 1.132 104 S HN 0.961 nan 8.310 nan 0.000 0.492 105 A N 1.121 123.906 122.820 -0.059 0.000 1.940 105 A HA 0.140 4.460 4.320 0.000 0.000 0.219 105 A C 2.059 179.508 177.584 -0.225 0.000 1.176 105 A CA 1.871 53.854 52.037 -0.090 0.000 0.631 105 A CB -1.723 17.237 19.000 -0.066 0.000 0.814 105 A HN 1.351 nan 8.150 nan 0.000 0.446 106 G N -1.312 107.384 108.800 -0.174 0.000 2.559 106 G HA2 -0.034 3.926 3.960 0.000 0.000 0.216 106 G HA3 -0.034 3.926 3.960 0.000 0.000 0.216 106 G C 1.250 175.878 174.900 -0.453 0.000 1.126 106 G CA 0.900 45.877 45.100 -0.205 0.000 0.778 106 G HN 0.516 nan 8.290 nan 0.000 0.543 107 M N -0.533 118.847 119.600 -0.366 0.000 2.356 107 M HA 0.316 4.796 4.480 0.000 0.000 0.262 107 M C 0.034 176.232 176.300 -0.169 0.000 1.097 107 M CA -0.406 54.750 55.300 -0.240 0.000 0.991 107 M CB 0.539 33.128 32.600 -0.018 0.000 1.450 107 M HN 0.097 nan 8.290 nan 0.000 0.495 108 F N 0.984 120.940 119.950 0.009 0.000 3.100 108 F HA -0.246 4.281 4.527 0.000 0.000 0.283 108 F C 1.263 176.949 175.800 -0.190 0.000 0.900 108 F CA 0.950 58.896 58.000 -0.090 0.000 1.010 108 F CB -2.809 36.134 39.000 -0.095 0.000 1.029 108 F HN 0.540 nan 8.300 nan 0.000 0.637 109 G N -0.478 108.283 108.800 -0.065 0.000 2.225 109 G HA2 -0.312 3.648 3.960 0.000 0.000 0.267 109 G HA3 -0.312 3.648 3.960 0.000 0.000 0.267 109 G C 0.761 175.483 174.900 -0.296 0.000 1.024 109 G CA 0.505 45.521 45.100 -0.139 0.000 0.784 109 G HN 0.613 nan 8.290 nan 0.000 0.507 110 L N -2.459 118.527 121.223 -0.394 0.000 2.642 110 L HA 0.476 4.816 4.340 0.000 0.000 0.233 110 L C 0.455 176.753 176.870 -0.952 0.000 1.077 110 L CA 0.124 54.483 54.840 -0.802 0.000 0.879 110 L CB 0.271 41.687 42.059 -1.071 0.000 1.151 110 L HN 0.154 nan 8.230 nan 0.000 0.495 111 F N -2.034 117.822 119.950 -0.156 0.000 2.576 111 F HA 0.341 4.868 4.527 -0.000 0.000 0.313 111 F C 1.113 176.839 175.800 -0.122 0.000 1.078 111 F CA -0.505 57.408 58.000 -0.145 0.000 0.921 111 F CB 1.789 40.678 39.000 -0.184 0.000 1.232 111 F HN -0.431 nan 8.300 nan 0.000 0.459 112 S N -0.124 115.634 115.700 0.096 0.000 2.478 112 S HA 0.110 4.580 4.470 0.000 0.000 0.222 112 S C 0.359 174.970 174.600 0.019 0.000 1.008 112 S CA 0.822 59.041 58.200 0.032 0.000 0.928 112 S CB -0.037 63.174 63.200 0.019 0.000 0.781 112 S HN 0.726 nan 8.310 nan 0.000 0.518 113 S N -0.593 115.111 115.700 0.007 0.000 2.727 113 S HA 0.364 4.834 4.470 0.000 0.000 0.278 113 S C 0.252 174.732 174.600 -0.200 0.000 1.186 113 S CA 0.005 58.169 58.200 -0.061 0.000 0.836 113 S CB 1.076 64.251 63.200 -0.042 0.000 1.186 113 S HN 0.138 nan 8.310 nan 0.000 0.499 114 S N -0.409 115.152 115.700 -0.231 0.000 2.575 114 S HA 0.249 4.719 4.470 0.000 0.000 0.215 114 S C -0.136 174.288 174.600 -0.292 0.000 0.966 114 S CA -0.355 57.605 58.200 -0.399 0.000 0.911 114 S CB -0.628 62.393 63.200 -0.299 0.000 0.780 114 S HN 0.641 nan 8.310 nan 0.000 0.514 115 D N 2.315 122.599 120.400 -0.193 0.000 2.358 115 D HA 0.148 4.788 4.640 0.000 0.000 0.244 115 D C -0.374 175.820 176.300 -0.177 0.000 1.163 115 D CA 0.138 54.055 54.000 -0.139 0.000 0.945 115 D CB 1.183 41.937 40.800 -0.077 0.000 1.152 115 D HN 0.193 nan 8.370 nan 0.000 0.451 116 S N 0.608 116.232 115.700 -0.127 0.000 3.158 116 S HA 0.113 4.583 4.470 0.000 0.000 0.215 116 S C -0.300 174.266 174.600 -0.057 0.000 1.359 116 S CA -0.727 57.403 58.200 -0.117 0.000 0.974 116 S CB -0.428 62.713 63.200 -0.098 0.000 1.336 116 S HN 0.141 nan 8.310 nan 0.000 0.488 117 K N 1.690 122.068 120.400 -0.037 0.000 2.234 117 K HA 0.172 4.492 4.320 0.000 0.000 0.282 117 K C 1.373 177.985 176.600 0.019 0.000 1.039 117 K CA -0.220 56.065 56.287 -0.003 0.000 0.928 117 K CB 1.020 33.526 32.500 0.009 0.000 1.039 117 K HN 0.578 nan 8.250 nan 0.000 0.470 118 S N 0.553 116.263 115.700 0.017 0.000 2.474 118 S HA -0.144 4.326 4.470 0.000 0.000 0.235 118 S C 1.666 176.289 174.600 0.039 0.000 0.997 118 S CA 1.227 59.443 58.200 0.027 0.000 0.949 118 S CB -0.221 62.991 63.200 0.020 0.000 0.766 118 S HN 0.616 nan 8.310 nan 0.000 0.517 119 S N 1.486 117.207 115.700 0.036 0.000 2.561 119 S HA 0.070 4.540 4.470 0.000 0.000 0.225 119 S C 1.334 175.961 174.600 0.044 0.000 0.977 119 S CA 0.431 58.654 58.200 0.038 0.000 0.926 119 S CB -0.821 62.396 63.200 0.028 0.000 0.769 119 S HN 0.706 nan 8.310 nan 0.000 0.533 120 N N 1.645 120.382 118.700 0.062 0.000 2.142 120 N HA -0.066 4.674 4.740 0.000 0.000 0.186 120 N C -0.206 175.336 175.510 0.053 0.000 1.023 120 N CA 0.786 53.883 53.050 0.077 0.000 0.852 120 N CB -0.303 38.296 38.487 0.187 0.000 0.998 120 N HN 0.421 nan 8.380 nan 0.000 0.424 121 Q N 0.040 119.881 119.800 0.068 0.000 2.452 121 Q HA -0.169 4.171 4.340 0.000 0.000 0.318 121 Q C -1.250 174.783 176.000 0.054 0.000 1.386 121 Q CA 0.428 56.270 55.803 0.065 0.000 0.872 121 Q CB -1.507 27.270 28.738 0.065 0.000 1.151 121 Q HN 0.507 nan 8.270 nan 0.000 0.417 122 I N 0.916 121.530 120.570 0.073 0.000 2.533 122 I HA 0.513 4.683 4.170 0.000 0.000 0.290 122 I C -0.097 176.082 176.117 0.103 0.000 1.056 122 I CA -0.909 60.422 61.300 0.051 0.000 1.057 122 I CB 1.786 39.734 38.000 -0.087 0.000 1.240 122 I HN 0.108 nan 8.210 nan 0.000 0.423 123 I N 5.368 125.987 120.570 0.082 0.000 2.436 123 I HA 0.726 4.896 4.170 0.000 0.000 0.289 123 I C -0.292 175.888 176.117 0.105 0.000 1.010 123 I CA -0.359 61.000 61.300 0.098 0.000 1.098 123 I CB 1.974 40.019 38.000 0.075 0.000 1.266 123 I HN 0.627 nan 8.210 nan 0.000 0.434 124 A N 5.479 128.378 122.820 0.131 0.000 2.572 124 A HA 0.834 5.154 4.320 0.000 0.000 0.295 124 A C -1.453 176.199 177.584 0.114 0.000 1.072 124 A CA -0.529 51.583 52.037 0.124 0.000 0.691 124 A CB 2.046 21.104 19.000 0.096 0.000 1.291 124 A HN 0.347 nan 8.150 nan 0.000 0.404 125 V N 2.382 122.361 119.914 0.109 0.000 2.350 125 V HA 0.397 4.517 4.120 0.000 0.000 0.285 125 V C -0.125 175.799 176.094 -0.284 0.000 1.014 125 V CA -0.358 61.921 62.300 -0.035 0.000 0.831 125 V CB 1.008 32.882 31.823 0.085 0.000 1.000 125 V HN 0.993 nan 8.190 nan 0.000 0.433 126 E N 4.104 124.069 120.200 -0.392 0.000 2.214 126 E HA 0.633 4.983 4.350 0.000 0.000 0.274 126 E C -1.481 174.621 176.600 -0.830 0.000 0.977 126 E CA -0.691 55.394 56.400 -0.525 0.000 0.827 126 E CB 1.566 31.124 29.700 -0.237 0.000 1.130 126 E HN 0.430 nan 8.360 nan 0.000 0.394 127 F N 1.588 121.300 119.950 -0.397 0.000 2.453 127 F HA 0.209 4.736 4.527 -0.000 0.000 0.358 127 F C -0.230 175.502 175.800 -0.113 0.000 1.129 127 F CA -0.958 56.729 58.000 -0.522 0.000 1.200 127 F CB 0.963 39.491 39.000 -0.786 0.000 1.431 127 F HN 0.442 nan 8.300 nan 0.000 0.503 128 D N 1.521 121.958 120.400 0.062 0.000 2.336 128 D HA 0.088 4.728 4.640 0.000 0.000 0.249 128 D C 1.240 177.747 176.300 0.345 0.000 1.213 128 D CA 0.247 54.355 54.000 0.180 0.000 0.870 128 D CB 1.361 41.984 40.800 -0.295 0.000 1.076 128 D HN 0.555 nan 8.370 nan 0.000 0.483 129 T N 1.072 115.864 114.554 0.396 0.000 3.037 129 T HA 0.003 4.353 4.350 0.000 0.000 0.252 129 T C 0.692 175.548 174.700 0.260 0.000 1.073 129 T CA 0.091 62.321 62.100 0.217 0.000 1.091 129 T CB -0.064 68.789 68.868 -0.025 0.000 0.935 129 T HN 0.337 nan 8.240 nan 0.000 0.488 130 Y N 2.188 122.590 120.300 0.170 0.000 2.331 130 Y HA 0.487 5.037 4.550 -0.000 0.000 0.338 130 Y C -0.457 175.536 175.900 0.155 0.000 0.992 130 Y CA -2.653 55.467 58.100 0.033 0.000 1.121 130 Y CB 1.137 39.576 38.460 -0.034 0.000 1.184 130 Y HN 0.221 nan 8.280 nan 0.000 0.469 131 F N 2.323 121.936 119.950 -0.561 0.000 2.815 131 F HA 0.543 5.070 4.527 0.000 0.000 0.323 131 F C 0.612 176.004 175.800 -0.681 0.000 1.151 131 F CA -0.988 56.748 58.000 -0.440 0.000 1.191 131 F CB -0.310 38.601 39.000 -0.148 0.000 1.069 131 F HN 0.614 nan 8.300 nan 0.000 0.514 132 G N 1.899 109.755 108.800 -1.573 0.000 2.248 132 G HA2 -0.005 3.955 3.960 0.000 0.000 0.260 132 G HA3 -0.005 3.955 3.960 0.000 0.000 0.260 132 G C 0.799 175.460 174.900 -0.397 0.000 1.214 132 G CA -0.174 44.387 45.100 -0.899 0.000 0.979 132 G HN 0.278 nan 8.290 nan 0.000 0.454 133 K N 2.510 122.775 120.400 -0.226 0.000 2.281 133 K HA -0.056 4.264 4.320 0.000 0.000 0.203 133 K C 2.515 179.039 176.600 -0.126 0.000 1.046 133 K CA 1.630 57.816 56.287 -0.168 0.000 0.938 133 K CB -0.100 32.339 32.500 -0.102 0.000 0.737 133 K HN 0.518 nan 8.250 nan 0.000 0.458 134 A N -0.945 121.854 122.820 -0.034 0.000 1.872 134 A HA -0.094 4.226 4.320 0.000 0.000 0.214 134 A C 1.508 179.032 177.584 -0.101 0.000 1.187 134 A CA 1.317 53.338 52.037 -0.028 0.000 0.614 134 A CB -0.474 18.589 19.000 0.105 0.000 0.826 134 A HN 0.372 nan 8.150 nan 0.000 0.442 135 Y N -1.318 118.948 120.300 -0.057 0.000 2.442 135 Y HA 0.263 4.813 4.550 -0.000 0.000 0.250 135 Y C 0.737 176.474 175.900 -0.271 0.000 1.113 135 Y CA 0.038 58.103 58.100 -0.058 0.000 1.273 135 Y CB 0.313 38.801 38.460 0.045 0.000 1.138 135 Y HN 0.295 nan 8.280 nan 0.000 0.522 136 N N 1.461 119.946 118.700 -0.359 0.000 2.679 136 N HA 0.120 4.860 4.740 0.000 0.000 0.302 136 N C -2.274 172.543 175.510 -1.154 0.000 1.941 136 N CA -1.009 51.319 53.050 -1.205 0.000 0.875 136 N CB 0.922 39.009 38.487 -0.668 0.000 1.278 136 N HN 0.008 nan 8.380 nan 0.000 0.490 137 P HA -0.151 nan 4.420 nan 0.000 0.221 137 P C 0.830 177.971 177.300 -0.265 0.000 1.145 137 P CA 1.065 63.935 63.100 -0.382 0.000 0.795 137 P CB -0.104 31.492 31.700 -0.175 0.000 0.775 138 W N -0.318 120.968 121.300 -0.023 0.000 2.678 138 W HA 0.235 4.895 4.660 0.000 0.000 0.256 138 W C 0.061 176.539 176.519 -0.068 0.000 1.280 138 W CA -0.363 56.955 57.345 -0.044 0.000 1.345 138 W CB -1.357 28.076 29.460 -0.044 0.000 1.118 138 W HN -0.247 nan 8.180 nan 0.000 0.629 139 D N 2.811 123.063 120.400 -0.246 0.000 2.313 139 D HA 0.159 4.799 4.640 0.000 0.000 0.247 139 D C -1.706 174.420 176.300 -0.290 0.000 1.094 139 D CA -1.628 52.274 54.000 -0.163 0.000 0.925 139 D CB 0.903 41.659 40.800 -0.073 0.000 1.188 139 D HN -0.105 nan 8.370 nan 0.000 0.430 140 P HA 0.150 nan 4.420 nan 0.000 0.277 140 P C -0.329 176.496 177.300 -0.792 0.000 1.271 140 P CA -0.413 62.266 63.100 -0.701 0.000 0.795 140 P CB 0.863 31.934 31.700 -1.050 0.000 1.101 141 D N 0.160 120.094 120.400 -0.777 0.000 2.856 141 D HA 0.211 4.851 4.640 0.000 0.000 0.242 141 D C -0.096 175.654 176.300 -0.916 0.000 1.226 141 D CA 0.670 54.333 54.000 -0.562 0.000 0.855 141 D CB -0.868 39.840 40.800 -0.153 0.000 1.065 141 D HN 0.273 nan 8.370 nan 0.000 0.462 142 F N -2.422 116.836 119.950 -1.153 0.000 2.770 142 F HA 0.366 4.893 4.527 -0.000 0.000 0.313 142 F C -0.480 175.003 175.800 -0.529 0.000 1.154 142 F CA -1.615 55.731 58.000 -1.090 0.000 0.923 142 F CB 0.637 39.424 39.000 -0.355 0.000 1.301 142 F HN -0.464 nan 8.300 nan 0.000 0.449 143 K N 1.962 122.472 120.400 0.183 0.000 2.382 143 K HA 0.324 4.644 4.320 0.000 0.000 0.275 143 K C -0.582 176.464 176.600 0.743 0.000 1.009 143 K CA -0.130 56.446 56.287 0.480 0.000 0.970 143 K CB 0.155 32.843 32.500 0.313 0.000 0.934 143 K HN 0.849 nan 8.250 nan 0.000 0.479 144 H N 0.244 119.710 119.070 0.660 0.000 2.990 144 H HA 0.442 4.998 4.556 -0.000 0.000 0.343 144 H C -0.951 174.624 175.328 0.411 0.000 1.270 144 H CA -1.034 55.373 56.048 0.598 0.000 1.118 144 H CB 0.863 30.892 29.762 0.444 0.000 1.861 144 H HN 0.342 nan 8.280 nan 0.000 0.544 145 I N 0.974 121.730 120.570 0.310 0.000 2.378 145 I HA 0.526 4.696 4.170 0.000 0.000 0.291 145 I C 0.297 176.459 176.117 0.075 0.000 0.992 145 I CA -0.484 60.776 61.300 -0.068 0.000 1.154 145 I CB 1.873 39.812 38.000 -0.102 0.000 1.315 145 I HN 0.767 nan 8.210 nan 0.000 0.448 146 G N 6.748 115.541 108.800 -0.012 0.000 2.571 146 G HA2 0.639 4.599 3.960 0.000 0.000 0.304 146 G HA3 0.639 4.599 3.960 0.000 0.000 0.304 146 G C -0.950 173.963 174.900 0.022 0.000 1.314 146 G CA -0.463 44.699 45.100 0.102 0.000 0.975 146 G HN 0.318 nan 8.290 nan 0.000 0.485 147 I N 2.072 122.677 120.570 0.059 0.000 2.304 147 I HA 0.280 4.450 4.170 0.000 0.000 0.291 147 I C -0.896 175.267 176.117 0.078 0.000 1.018 147 I CA -0.798 60.541 61.300 0.064 0.000 1.260 147 I CB 1.142 39.185 38.000 0.072 0.000 1.390 147 I HN 0.269 nan 8.210 nan 0.000 0.475 148 D N 6.210 126.667 120.400 0.095 0.000 2.256 148 D HA 0.422 5.062 4.640 0.000 0.000 0.240 148 D C -0.332 176.039 176.300 0.117 0.000 1.062 148 D CA -0.186 53.877 54.000 0.106 0.000 0.832 148 D CB 2.710 43.617 40.800 0.179 0.000 1.135 148 D HN 0.097 nan 8.370 nan 0.000 0.484 149 V N 3.231 123.189 119.914 0.074 0.000 2.340 149 V HA 0.234 4.354 4.120 0.000 0.000 0.277 149 V C 0.452 176.580 176.094 0.056 0.000 1.017 149 V CA -0.790 61.555 62.300 0.075 0.000 0.820 149 V CB 0.371 32.222 31.823 0.048 0.000 1.028 149 V HN 0.714 nan 8.190 nan 0.000 0.436 150 N N 1.641 120.424 118.700 0.137 0.000 2.778 150 N HA -0.192 4.548 4.740 0.000 0.000 0.249 150 N C 0.115 175.597 175.510 -0.046 0.000 1.069 150 N CA 1.202 54.337 53.050 0.143 0.000 0.831 150 N CB -0.353 38.172 38.487 0.062 0.000 1.142 150 N HN 0.715 nan 8.380 nan 0.000 0.573 151 S N -1.160 114.357 115.700 -0.305 0.000 2.543 151 S HA 0.436 4.906 4.470 0.000 0.000 0.274 151 S C 0.054 174.085 174.600 -0.948 0.000 1.149 151 S CA -0.777 56.949 58.200 -0.790 0.000 0.866 151 S CB 1.331 64.287 63.200 -0.406 0.000 1.111 151 S HN 0.156 nan 8.310 nan 0.000 0.457 152 I N 3.023 122.826 120.570 -1.278 0.000 3.001 152 I HA 0.259 4.429 4.170 0.000 0.000 0.268 152 I C 0.923 176.705 176.117 -0.559 0.000 1.267 152 I CA 0.980 61.774 61.300 -0.843 0.000 1.472 152 I CB -0.340 37.041 38.000 -1.032 0.000 1.089 152 I HN 0.586 nan 8.210 nan 0.000 0.468 153 K N 1.199 121.314 120.400 -0.475 0.000 2.231 153 K HA 0.235 4.555 4.320 0.000 0.000 0.275 153 K C -0.036 176.522 176.600 -0.070 0.000 1.105 153 K CA -0.204 55.983 56.287 -0.166 0.000 0.931 153 K CB 0.289 32.721 32.500 -0.113 0.000 1.296 153 K HN 0.134 nan 8.250 nan 0.000 0.446 154 S N 3.900 119.616 115.700 0.027 0.000 2.558 154 S HA -0.054 4.416 4.470 0.000 0.000 0.287 154 S C 1.564 176.184 174.600 0.032 0.000 1.321 154 S CA -0.267 57.964 58.200 0.052 0.000 1.048 154 S CB 0.284 63.553 63.200 0.116 0.000 0.844 154 S HN 0.722 nan 8.310 nan 0.000 0.512 155 I N -1.429 119.161 120.570 0.034 0.000 2.876 155 I HA 0.308 4.478 4.170 0.000 0.000 0.264 155 I C 0.638 176.779 176.117 0.040 0.000 1.204 155 I CA 0.689 62.007 61.300 0.029 0.000 1.485 155 I CB -0.013 38.004 38.000 0.028 0.000 1.103 155 I HN 0.381 nan 8.210 nan 0.000 0.446 156 K N 1.446 121.880 120.400 0.056 0.000 2.561 156 K HA 0.412 4.732 4.320 0.000 0.000 0.254 156 K C -0.900 175.755 176.600 0.093 0.000 0.942 156 K CA -0.339 55.988 56.287 0.067 0.000 0.818 156 K CB 1.940 34.477 32.500 0.062 0.000 1.306 156 K HN 0.275 nan 8.250 nan 0.000 0.435 157 T N -1.056 113.566 114.554 0.114 0.000 2.887 157 T HA 0.747 5.097 4.350 0.000 0.000 0.292 157 T C -1.267 173.561 174.700 0.215 0.000 1.087 157 T CA -0.796 61.411 62.100 0.179 0.000 1.009 157 T CB 1.814 70.780 68.868 0.163 0.000 1.203 157 T HN 0.320 nan 8.240 nan 0.000 0.518 158 V N 0.555 120.642 119.914 0.289 0.000 2.969 158 V HA 0.665 4.785 4.120 0.000 0.000 0.304 158 V C -1.093 175.191 176.094 0.315 0.000 1.192 158 V CA -1.113 61.329 62.300 0.237 0.000 0.962 158 V CB 2.256 34.172 31.823 0.155 0.000 1.045 158 V HN 1.251 nan 8.190 nan 0.000 0.428 159 K N 4.739 125.169 120.400 0.052 0.000 2.472 159 K HA 0.056 4.376 4.320 0.000 0.000 0.280 159 K C -1.081 175.687 176.600 0.281 0.000 1.028 159 K CA 0.286 56.519 56.287 -0.090 0.000 1.045 159 K CB 0.241 32.460 32.500 -0.468 0.000 0.902 159 K HN 0.646 nan 8.250 nan 0.000 0.478 160 W N 6.413 127.849 121.300 0.226 0.000 2.294 160 W HA 0.292 4.952 4.660 0.000 0.000 0.314 160 W C -0.985 175.721 176.519 0.312 0.000 1.044 160 W CA -1.233 56.294 57.345 0.302 0.000 1.284 160 W CB 0.658 30.352 29.460 0.389 0.000 1.231 160 W HN 0.631 nan 8.180 nan 0.000 0.419 161 D N 6.113 126.718 120.400 0.342 0.000 2.688 161 D HA -0.074 4.566 4.640 0.000 0.000 0.228 161 D C 0.013 176.289 176.300 -0.040 0.000 1.116 161 D CA 0.024 54.091 54.000 0.112 0.000 1.023 161 D CB -0.422 40.457 40.800 0.130 0.000 1.100 161 D HN 0.472 nan 8.370 nan 0.000 0.487 162 W N 2.739 123.648 121.300 -0.652 0.000 2.257 162 W HA 0.002 4.662 4.660 -0.000 0.000 0.337 162 W C -0.130 176.100 176.519 -0.482 0.000 1.321 162 W CA -0.275 56.586 57.345 -0.805 0.000 1.267 162 W CB 0.583 29.307 29.460 -1.226 0.000 1.187 162 W HN -0.031 nan 8.180 nan 0.000 0.565 163 R N 5.775 125.516 120.500 -1.265 0.000 2.360 163 R HA 0.124 4.464 4.340 0.000 0.000 0.318 163 R C -0.662 174.751 176.300 -1.478 0.000 0.950 163 R CA -1.136 54.174 56.100 -1.317 0.000 0.837 163 R CB 0.932 30.470 30.300 -1.271 0.000 1.165 163 R HN 0.713 nan 8.270 nan 0.000 0.458 164 N N 0.562 118.297 118.700 -1.609 0.000 2.411 164 N HA -0.014 4.726 4.740 0.000 0.000 0.265 164 N C 1.033 176.293 175.510 -0.418 0.000 1.266 164 N CA 1.233 53.662 53.050 -1.035 0.000 0.889 164 N CB 0.374 38.441 38.487 -0.700 0.000 1.069 164 N HN 0.786 nan 8.380 nan 0.000 0.476 165 G N 1.864 110.577 108.800 -0.145 0.000 2.220 165 G HA2 -0.263 3.697 3.960 0.000 0.000 0.269 165 G HA3 -0.263 3.697 3.960 0.000 0.000 0.269 165 G C -0.103 174.762 174.900 -0.059 0.000 0.977 165 G CA 0.154 45.223 45.100 -0.051 0.000 0.634 165 G HN 0.595 nan 8.290 nan 0.000 0.539 166 E N 0.124 120.246 120.200 -0.131 0.000 2.313 166 E HA 0.490 4.840 4.350 0.000 0.000 0.272 166 E C 0.572 177.227 176.600 0.091 0.000 1.038 166 E CA -0.595 55.770 56.400 -0.059 0.000 0.863 166 E CB 1.783 31.363 29.700 -0.199 0.000 1.060 166 E HN 0.154 nan 8.360 nan 0.000 0.402 167 V N 1.657 121.622 119.914 0.084 0.000 2.555 167 V HA 0.319 4.439 4.120 0.000 0.000 0.286 167 V C 0.280 176.351 176.094 -0.039 0.000 1.044 167 V CA -0.303 62.008 62.300 0.018 0.000 1.026 167 V CB 0.904 32.735 31.823 0.013 0.000 0.981 167 V HN 0.695 nan 8.190 nan 0.000 0.480 168 A N 4.313 126.911 122.820 -0.371 0.000 2.318 168 A HA 0.677 4.997 4.320 0.000 0.000 0.324 168 A C -0.653 176.658 177.584 -0.455 0.000 1.170 168 A CA -0.735 50.867 52.037 -0.724 0.000 0.810 168 A CB 0.646 18.902 19.000 -1.240 0.000 1.198 168 A HN 0.759 nan 8.150 nan 0.000 0.484 169 D N 1.599 121.798 120.400 -0.334 0.000 2.233 169 D HA 0.499 5.139 4.640 0.000 0.000 0.240 169 D C -0.574 175.571 176.300 -0.258 0.000 1.074 169 D CA 0.108 53.981 54.000 -0.213 0.000 0.838 169 D CB 1.853 42.575 40.800 -0.129 0.000 1.124 169 D HN 0.175 nan 8.370 nan 0.000 0.475 170 V N 1.939 121.636 119.914 -0.361 0.000 2.604 170 V HA 0.492 4.612 4.120 0.000 0.000 0.305 170 V C -0.046 175.818 176.094 -0.384 0.000 1.043 170 V CA -0.856 61.181 62.300 -0.439 0.000 0.888 170 V CB 2.348 33.694 31.823 -0.794 0.000 0.995 170 V HN 0.251 nan 8.190 nan 0.000 0.429 171 V N 5.547 125.346 119.914 -0.191 0.000 2.531 171 V HA 0.558 4.678 4.120 0.000 0.000 0.301 171 V C -0.542 175.528 176.094 -0.039 0.000 1.034 171 V CA -0.325 61.921 62.300 -0.091 0.000 0.865 171 V CB 1.870 33.664 31.823 -0.049 0.000 0.995 171 V HN 0.711 nan 8.190 nan 0.000 0.424 172 I N 4.526 125.099 120.570 0.005 0.000 2.436 172 I HA 0.569 4.739 4.170 0.000 0.000 0.289 172 I C 0.002 176.133 176.117 0.024 0.000 1.010 172 I CA -0.288 61.044 61.300 0.054 0.000 1.098 172 I CB 2.410 40.488 38.000 0.129 0.000 1.266 172 I HN 0.723 nan 8.210 nan 0.000 0.434 173 T N 2.256 116.784 114.554 -0.043 0.000 2.863 173 T HA 0.524 4.874 4.350 0.000 0.000 0.285 173 T C -1.124 173.429 174.700 -0.246 0.000 1.009 173 T CA -0.770 61.237 62.100 -0.155 0.000 0.989 173 T CB 1.905 70.698 68.868 -0.125 0.000 1.004 173 T HN 0.392 nan 8.240 nan 0.000 0.455 174 Y N 2.028 121.938 120.300 -0.650 0.000 2.326 174 Y HA 0.548 5.098 4.550 0.000 0.000 0.329 174 Y C -0.409 175.248 175.900 -0.405 0.000 0.973 174 Y CA -1.205 56.511 58.100 -0.641 0.000 1.162 174 Y CB 1.430 39.175 38.460 -1.192 0.000 1.147 174 Y HN 0.718 nan 8.280 nan 0.000 0.456 175 R N 5.111 125.118 120.500 -0.822 0.000 2.233 175 R HA 0.495 4.835 4.340 0.000 0.000 0.334 175 R C 0.937 176.784 176.300 -0.755 0.000 1.037 175 R CA 0.190 55.938 56.100 -0.586 0.000 0.920 175 R CB 1.192 31.279 30.300 -0.355 0.000 1.137 175 R HN 0.918 nan 8.270 nan 0.000 0.492 176 A N 6.125 128.613 122.820 -0.555 0.000 1.884 176 A HA -0.143 4.177 4.320 0.000 0.000 0.219 176 A C -0.339 177.127 177.584 -0.197 0.000 1.197 176 A CA 1.298 53.159 52.037 -0.293 0.000 0.637 176 A CB -1.151 17.846 19.000 -0.004 0.000 0.827 176 A HN 0.535 nan 8.150 nan 0.000 0.450 177 P HA -0.143 nan 4.420 nan 0.000 0.218 177 P C 1.086 178.317 177.300 -0.116 0.000 1.146 177 P CA 2.120 65.156 63.100 -0.107 0.000 0.813 177 P CB -0.439 31.207 31.700 -0.089 0.000 0.778 178 T N -5.339 109.114 114.554 -0.169 0.000 3.044 178 T HA 0.255 4.605 4.350 0.000 0.000 0.260 178 T C 0.660 175.269 174.700 -0.151 0.000 1.019 178 T CA -0.471 61.546 62.100 -0.139 0.000 0.921 178 T CB -0.487 68.304 68.868 -0.128 0.000 1.053 178 T HN 0.016 nan 8.240 nan 0.000 0.533 179 K N 0.784 121.050 120.400 -0.222 0.000 3.035 179 K HA -0.148 4.172 4.320 0.000 0.000 0.262 179 K C -0.128 176.402 176.600 -0.116 0.000 1.024 179 K CA 0.576 56.779 56.287 -0.140 0.000 0.748 179 K CB -2.041 30.467 32.500 0.013 0.000 1.247 179 K HN 0.465 nan 8.250 nan 0.000 0.482 180 S N 0.886 116.404 115.700 -0.302 0.000 2.429 180 S HA 0.508 4.978 4.470 0.000 0.000 0.302 180 S C -0.736 173.788 174.600 -0.126 0.000 1.115 180 S CA -0.951 57.153 58.200 -0.160 0.000 1.095 180 S CB 0.833 63.942 63.200 -0.151 0.000 0.987 180 S HN 0.301 nan 8.310 nan 0.000 0.474 181 L N 5.911 127.176 121.223 0.070 0.000 2.298 181 L HA 0.591 4.931 4.340 0.000 0.000 0.284 181 L C -0.456 176.450 176.870 0.060 0.000 1.013 181 L CA 0.286 55.209 54.840 0.139 0.000 0.824 181 L CB 1.463 43.664 42.059 0.237 0.000 1.221 181 L HN 0.618 nan 8.230 nan 0.000 0.418 182 T N 4.397 118.964 114.554 0.021 0.000 2.807 182 T HA 0.597 4.947 4.350 0.000 0.000 0.279 182 T C -0.723 173.999 174.700 0.036 0.000 0.993 182 T CA -0.408 61.702 62.100 0.017 0.000 0.970 182 T CB 1.591 70.450 68.868 -0.014 0.000 0.950 182 T HN 0.277 nan 8.240 nan 0.000 0.441 183 V N 2.560 122.503 119.914 0.048 0.000 2.357 183 V HA 0.356 4.476 4.120 0.000 0.000 0.284 183 V C -0.107 176.018 176.094 0.053 0.000 1.018 183 V CA -0.837 61.502 62.300 0.064 0.000 0.841 183 V CB 1.288 33.155 31.823 0.074 0.000 0.991 183 V HN 1.036 nan 8.190 nan 0.000 0.437 184 C N 7.195 126.514 119.300 0.031 0.000 2.251 184 C HA 0.725 5.185 4.460 0.000 0.000 0.323 184 C C -0.218 174.770 174.990 -0.003 0.000 1.241 184 C CA -0.544 58.482 59.018 0.013 0.000 1.601 184 C CB -0.258 27.474 27.740 -0.013 0.000 2.251 184 C HN 0.894 nan 8.230 nan 0.000 0.488 185 L N 6.308 127.545 121.223 0.022 0.000 2.365 185 L HA 0.871 5.211 4.340 0.000 0.000 0.273 185 L C -0.292 176.550 176.870 -0.048 0.000 1.000 185 L CA 0.315 55.142 54.840 -0.022 0.000 0.819 185 L CB 1.879 43.973 42.059 0.059 0.000 1.284 185 L HN 0.763 nan 8.230 nan 0.000 0.418 186 S N 2.170 117.775 115.700 -0.159 0.000 2.541 186 S HA 0.548 5.018 4.470 0.000 0.000 0.271 186 S C -1.508 172.938 174.600 -0.257 0.000 1.133 186 S CA -0.669 57.459 58.200 -0.120 0.000 0.876 186 S CB 1.313 64.486 63.200 -0.045 0.000 1.105 186 S HN 0.461 nan 8.310 nan 0.000 0.470 187 Y N 2.596 122.898 120.300 0.003 0.000 2.478 187 Y HA 0.418 4.968 4.550 0.000 0.000 0.329 187 Y C -1.605 174.277 175.900 -0.030 0.000 0.967 187 Y CA -2.006 56.077 58.100 -0.029 0.000 1.255 187 Y CB 1.608 40.049 38.460 -0.032 0.000 1.103 187 Y HN 0.537 nan 8.280 nan 0.000 0.497 188 P HA -0.207 nan 4.420 nan 0.000 0.219 188 P C 1.319 178.646 177.300 0.045 0.000 1.146 188 P CA 1.776 64.903 63.100 0.045 0.000 0.808 188 P CB 0.290 32.001 31.700 0.018 0.000 0.779 189 S N 0.937 116.672 115.700 0.058 0.000 2.368 189 S HA -0.160 4.310 4.470 0.000 0.000 0.225 189 S C 1.391 175.991 174.600 0.000 0.000 1.030 189 S CA 1.655 59.864 58.200 0.016 0.000 0.999 189 S CB -1.004 62.191 63.200 -0.008 0.000 0.844 189 S HN 0.272 nan 8.310 nan 0.000 0.459 190 D N -1.378 119.029 120.400 0.012 0.000 2.520 190 D HA 0.309 4.949 4.640 0.000 0.000 0.223 190 D C 1.199 177.511 176.300 0.020 0.000 1.186 190 D CA 0.366 54.362 54.000 -0.006 0.000 0.821 190 D CB -0.234 40.536 40.800 -0.050 0.000 1.072 190 D HN 0.582 nan 8.370 nan 0.000 0.518 191 G N 0.142 108.974 108.800 0.053 0.000 2.179 191 G HA2 -0.279 3.681 3.960 0.000 0.000 0.260 191 G HA3 -0.279 3.681 3.960 0.000 0.000 0.260 191 G C 0.399 175.349 174.900 0.083 0.000 0.977 191 G CA 0.381 45.514 45.100 0.056 0.000 0.641 191 G HN 0.433 nan 8.290 nan 0.000 0.533 192 T N 1.650 116.280 114.554 0.126 0.000 2.902 192 T HA 0.484 4.834 4.350 0.000 0.000 0.301 192 T C 0.323 175.150 174.700 0.212 0.000 1.012 192 T CA 1.107 63.308 62.100 0.170 0.000 1.151 192 T CB 1.065 70.052 68.868 0.199 0.000 0.946 192 T HN 0.451 nan 8.240 nan 0.000 0.542 193 S N 3.861 119.657 115.700 0.160 0.000 2.547 193 S HA 0.564 5.034 4.470 0.000 0.000 0.281 193 S C -0.707 173.982 174.600 0.148 0.000 1.118 193 S CA -1.084 57.195 58.200 0.132 0.000 0.947 193 S CB 1.351 64.597 63.200 0.075 0.000 1.053 193 S HN 0.613 nan 8.310 nan 0.000 0.482 194 N N 1.590 120.388 118.700 0.163 0.000 2.225 194 N HA 0.651 5.391 4.740 0.000 0.000 0.298 194 N C -1.304 174.280 175.510 0.122 0.000 1.076 194 N CA -0.456 52.698 53.050 0.174 0.000 0.792 194 N CB 2.333 40.993 38.487 0.288 0.000 1.498 194 N HN 0.670 nan 8.380 nan 0.000 0.474 195 I N 1.121 121.751 120.570 0.100 0.000 2.802 195 I HA 0.595 4.765 4.170 0.000 0.000 0.298 195 I C -1.739 174.420 176.117 0.070 0.000 1.176 195 I CA -0.877 60.467 61.300 0.073 0.000 1.025 195 I CB 2.105 40.134 38.000 0.049 0.000 1.243 195 I HN 0.448 nan 8.210 nan 0.000 0.424 196 I N 4.668 125.274 120.570 0.059 0.000 2.743 196 I HA 0.539 4.709 4.170 0.000 0.000 0.292 196 I C -1.379 174.765 176.117 0.047 0.000 1.343 196 I CA 0.273 61.608 61.300 0.057 0.000 1.038 196 I CB 2.436 40.476 38.000 0.067 0.000 1.311 196 I HN 0.559 nan 8.210 nan 0.000 0.426 197 T N 5.695 120.274 114.554 0.042 0.000 2.900 197 T HA 0.999 5.349 4.350 0.000 0.000 0.295 197 T C -1.108 173.617 174.700 0.041 0.000 1.044 197 T CA -0.439 61.682 62.100 0.035 0.000 0.995 197 T CB 1.751 70.629 68.868 0.017 0.000 1.072 197 T HN 0.893 nan 8.240 nan 0.000 0.473 198 A N 1.245 124.094 122.820 0.049 0.000 2.612 198 A HA 0.771 5.091 4.320 0.000 0.000 0.293 198 A C -0.685 176.937 177.584 0.063 0.000 1.075 198 A CA -0.768 51.301 52.037 0.053 0.000 0.680 198 A CB 1.519 20.557 19.000 0.063 0.000 1.279 198 A HN 0.611 nan 8.150 nan 0.000 0.411 199 S N 0.031 115.763 115.700 0.053 0.000 2.475 199 S HA 0.609 5.079 4.470 0.000 0.000 0.281 199 S C -0.592 174.061 174.600 0.088 0.000 1.198 199 S CA -0.294 57.943 58.200 0.061 0.000 1.063 199 S CB 0.717 63.935 63.200 0.031 0.000 0.972 199 S HN 0.868 nan 8.310 nan 0.000 0.486 200 V N 3.308 123.311 119.914 0.149 0.000 2.668 200 V HA 0.311 4.431 4.120 0.000 0.000 0.304 200 V C -0.950 175.247 176.094 0.171 0.000 1.071 200 V CA -0.960 61.422 62.300 0.136 0.000 0.894 200 V CB 2.212 34.111 31.823 0.127 0.000 1.008 200 V HN 0.750 nan 8.190 nan 0.000 0.425 201 D N 3.714 124.159 120.400 0.074 0.000 2.428 201 D HA 0.396 5.036 4.640 0.000 0.000 0.221 201 D C 1.050 177.330 176.300 -0.033 0.000 1.123 201 D CA -0.207 53.819 54.000 0.044 0.000 0.869 201 D CB 1.270 42.059 40.800 -0.018 0.000 1.032 201 D HN 0.434 nan 8.370 nan 0.000 0.506 202 L N 3.269 124.465 121.223 -0.045 0.000 2.042 202 L HA -0.154 4.186 4.340 0.000 0.000 0.210 202 L C 2.388 179.125 176.870 -0.221 0.000 1.076 202 L CA 0.948 55.720 54.840 -0.113 0.000 0.749 202 L CB -0.315 41.678 42.059 -0.109 0.000 0.893 202 L HN 0.446 nan 8.230 nan 0.000 0.432 203 K N 0.487 120.628 120.400 -0.431 0.000 2.152 203 K HA -0.187 4.133 4.320 0.000 0.000 0.206 203 K C 2.031 178.251 176.600 -0.634 0.000 1.048 203 K CA 1.366 57.045 56.287 -1.013 0.000 0.933 203 K CB 0.008 31.944 32.500 -0.939 0.000 0.721 203 K HN 0.305 nan 8.250 nan 0.000 0.447 204 A N 0.177 122.809 122.820 -0.313 0.000 2.016 204 A HA -0.003 4.317 4.320 0.000 0.000 0.217 204 A C 1.782 179.316 177.584 -0.083 0.000 1.162 204 A CA 0.861 52.795 52.037 -0.172 0.000 0.662 204 A CB -0.046 18.890 19.000 -0.107 0.000 0.812 204 A HN 0.238 nan 8.150 nan 0.000 0.450 205 I N -0.862 119.672 120.570 -0.060 0.000 2.729 205 I HA 0.171 4.341 4.170 0.000 0.000 0.256 205 I C 0.580 176.733 176.117 0.061 0.000 1.115 205 I CA 0.571 61.875 61.300 0.007 0.000 1.446 205 I CB -0.031 37.977 38.000 0.014 0.000 1.176 205 I HN 0.109 nan 8.210 nan 0.000 0.446 206 L N 1.609 122.888 121.223 0.094 0.000 2.358 206 L HA 0.431 4.771 4.340 0.000 0.000 0.268 206 L C -2.213 174.892 176.870 0.393 0.000 1.032 206 L CA -1.885 53.066 54.840 0.186 0.000 0.805 206 L CB 0.490 42.645 42.059 0.161 0.000 1.253 206 L HN -0.110 nan 8.230 nan 0.000 0.452 207 P HA 0.142 nan 4.420 nan 0.000 0.277 207 P C -0.200 177.136 177.300 0.059 0.000 1.271 207 P CA -0.417 62.841 63.100 0.262 0.000 0.795 207 P CB 0.869 32.649 31.700 0.133 0.000 1.101 208 E N -0.569 119.359 120.200 -0.454 0.000 2.110 208 E HA -0.144 4.206 4.350 0.000 0.000 0.193 208 E C -0.109 176.079 176.600 -0.687 0.000 0.988 208 E CA 1.461 57.257 56.400 -1.006 0.000 0.804 208 E CB -0.105 28.983 29.700 -1.020 0.000 0.745 208 E HN 0.465 nan 8.360 nan 0.000 0.458 209 W N 1.115 122.303 121.300 -0.185 0.000 2.376 209 W HA 0.340 5.000 4.660 -0.000 0.000 0.312 209 W C -0.311 176.171 176.519 -0.060 0.000 1.060 209 W CA -0.788 56.495 57.345 -0.104 0.000 1.221 209 W CB 1.161 30.562 29.460 -0.099 0.000 1.281 209 W HN -0.234 nan 8.180 nan 0.000 0.456 210 V N 0.120 120.112 119.914 0.130 0.000 3.126 210 V HA 0.805 4.925 4.120 0.000 0.000 0.314 210 V C -0.385 175.722 176.094 0.022 0.000 1.138 210 V CA -1.116 61.216 62.300 0.054 0.000 1.034 210 V CB 1.861 33.677 31.823 -0.012 0.000 1.075 210 V HN 0.297 nan 8.190 nan 0.000 0.442 211 S N 0.858 116.526 115.700 -0.054 0.000 2.482 211 S HA 0.808 5.278 4.470 0.000 0.000 0.303 211 S C -0.394 174.023 174.600 -0.306 0.000 1.091 211 S CA -0.399 57.731 58.200 -0.117 0.000 1.057 211 S CB 1.536 64.680 63.200 -0.092 0.000 1.031 211 S HN 1.527 nan 8.310 nan 0.000 0.485 212 V N 0.545 120.242 119.914 -0.361 0.000 2.667 212 V HA 1.112 5.232 4.120 0.000 0.000 0.308 212 V C 0.303 176.016 176.094 -0.635 0.000 1.048 212 V CA -0.169 61.752 62.300 -0.631 0.000 0.928 212 V CB 1.007 32.494 31.823 -0.559 0.000 1.004 212 V HN 1.059 nan 8.190 nan 0.000 0.444 213 G N 1.909 109.946 108.800 -1.271 0.000 2.348 213 G HA2 0.547 4.507 3.960 0.000 0.000 0.296 213 G HA3 0.547 4.507 3.960 0.000 0.000 0.296 213 G C -1.978 172.021 174.900 -1.500 0.000 1.258 213 G CA -0.735 43.659 45.100 -1.176 0.000 0.868 213 G HN 0.733 nan 8.290 nan 0.000 0.488 214 F N 0.840 120.493 119.950 -0.494 0.000 2.561 214 F HA 0.821 5.348 4.527 0.000 0.000 0.321 214 F C 0.680 176.539 175.800 0.098 0.000 1.065 214 F CA -0.309 57.554 58.000 -0.228 0.000 0.934 214 F CB 2.675 41.444 39.000 -0.385 0.000 1.215 214 F HN 0.702 nan 8.300 nan 0.000 0.471 215 S N 0.405 116.262 115.700 0.262 0.000 2.618 215 S HA 1.000 5.470 4.470 0.000 0.000 0.277 215 S C -0.807 173.790 174.600 -0.004 0.000 1.138 215 S CA -0.448 57.810 58.200 0.095 0.000 0.844 215 S CB 2.082 65.213 63.200 -0.115 0.000 1.127 215 S HN 1.297 nan 8.310 nan 0.000 0.474 216 G N -0.983 107.817 108.800 -0.000 0.000 2.506 216 G HA2 0.743 4.703 3.960 0.000 0.000 0.292 216 G HA3 0.743 4.703 3.960 0.000 0.000 0.292 216 G C -0.617 174.277 174.900 -0.010 0.000 1.425 216 G CA -0.210 44.853 45.100 -0.061 0.000 0.788 216 G HN 1.546 nan 8.290 nan 0.000 0.490 217 G N -1.964 106.792 108.800 -0.073 0.000 2.677 217 G HA2 0.661 4.621 3.960 0.000 0.000 0.291 217 G HA3 0.661 4.621 3.960 0.000 0.000 0.291 217 G C -1.929 172.978 174.900 0.013 0.000 1.435 217 G CA -0.413 44.682 45.100 -0.007 0.000 0.826 217 G HN 1.329 nan 8.290 nan 0.000 0.491 218 V N 1.187 121.133 119.914 0.054 0.000 2.445 218 V HA 0.508 4.628 4.120 0.000 0.000 0.283 218 V C 1.039 177.134 176.094 0.003 0.000 1.014 218 V CA 0.271 62.612 62.300 0.069 0.000 0.852 218 V CB 1.154 33.052 31.823 0.125 0.000 1.021 218 V HN 1.146 nan 8.190 nan 0.000 0.435 219 G N 3.119 111.872 108.800 -0.078 0.000 2.551 219 G HA2 -0.039 3.921 3.960 0.000 0.000 0.216 219 G HA3 -0.039 3.921 3.960 0.000 0.000 0.216 219 G C 0.524 175.334 174.900 -0.150 0.000 1.137 219 G CA 0.148 45.169 45.100 -0.133 0.000 0.798 219 G HN 0.606 nan 8.290 nan 0.000 0.536 220 N N -0.385 118.229 118.700 -0.144 0.000 2.540 220 N HA 0.409 5.149 4.740 0.000 0.000 0.275 220 N C 1.179 176.676 175.510 -0.022 0.000 1.053 220 N CA -0.070 52.906 53.050 -0.123 0.000 0.876 220 N CB 1.448 39.805 38.487 -0.218 0.000 1.284 220 N HN -0.051 nan 8.380 nan 0.000 0.518 221 A N 3.072 125.903 122.820 0.019 0.000 2.024 221 A HA -0.133 4.187 4.320 0.000 0.000 0.220 221 A C 2.077 179.708 177.584 0.079 0.000 1.164 221 A CA 1.931 54.019 52.037 0.084 0.000 0.643 221 A CB -0.419 18.605 19.000 0.041 0.000 0.806 221 A HN 0.749 nan 8.150 nan 0.000 0.451 222 A N -0.401 122.434 122.820 0.025 0.000 2.015 222 A HA -0.077 4.243 4.320 0.000 0.000 0.219 222 A C 1.337 178.950 177.584 0.050 0.000 1.163 222 A CA 1.294 53.344 52.037 0.022 0.000 0.646 222 A CB -0.196 18.799 19.000 -0.009 0.000 0.806 222 A HN 0.603 nan 8.150 nan 0.000 0.448 223 E N -0.909 119.318 120.200 0.045 0.000 2.947 223 E HA 0.257 4.607 4.350 0.000 0.000 0.229 223 E C -0.806 175.848 176.600 0.090 0.000 1.158 223 E CA -0.681 55.749 56.400 0.050 0.000 1.441 223 E CB 0.063 29.755 29.700 -0.013 0.000 1.414 223 E HN 0.529 nan 8.360 nan 0.000 0.432 224 F N 3.086 123.032 119.950 -0.006 0.000 2.553 224 F HA 0.004 4.531 4.527 0.000 0.000 0.356 224 F C 0.518 176.322 175.800 0.007 0.000 1.142 224 F CA 0.359 58.362 58.000 0.006 0.000 1.322 224 F CB 0.499 39.503 39.000 0.007 0.000 1.126 224 F HN 0.133 nan 8.300 nan 0.000 0.599 225 E N 2.233 121.833 120.200 -1.000 0.000 2.388 225 E HA 0.356 4.706 4.350 0.000 0.000 0.280 225 E C -1.616 174.293 176.600 -1.153 0.000 1.019 225 E CA -1.011 54.918 56.400 -0.785 0.000 0.806 225 E CB 1.329 30.796 29.700 -0.388 0.000 1.246 225 E HN 0.589 nan 8.360 nan 0.000 0.443 226 T N -0.536 113.598 114.554 -0.700 0.000 2.899 226 T HA 0.378 4.728 4.350 0.000 0.000 0.284 226 T C -0.169 174.186 174.700 -0.576 0.000 1.004 226 T CA -0.610 61.199 62.100 -0.487 0.000 1.043 226 T CB 0.747 69.548 68.868 -0.113 0.000 1.013 226 T HN 0.550 nan 8.240 nan 0.000 0.518 227 H N 1.260 120.335 119.070 0.009 0.000 2.429 227 H HA 0.309 4.865 4.556 0.000 0.000 0.231 227 H C -1.135 174.211 175.328 0.030 0.000 1.416 227 H CA -0.670 55.412 56.048 0.057 0.000 1.443 227 H CB 0.282 30.055 29.762 0.018 0.000 1.591 227 H HN 0.634 nan 8.280 nan 0.000 0.507 228 D N 2.098 122.581 120.400 0.138 0.000 2.193 228 D HA 0.167 4.807 4.640 0.000 0.000 0.244 228 D C 0.459 176.812 176.300 0.088 0.000 1.064 228 D CA -0.476 53.572 54.000 0.081 0.000 0.845 228 D CB 3.087 43.943 40.800 0.093 0.000 1.148 228 D HN 0.245 nan 8.370 nan 0.000 0.464 229 V N 1.466 121.348 119.914 -0.053 0.000 2.398 229 V HA 0.219 4.339 4.120 0.000 0.000 0.286 229 V C 0.222 176.426 176.094 0.183 0.000 1.026 229 V CA -0.498 61.774 62.300 -0.047 0.000 0.868 229 V CB 1.339 32.811 31.823 -0.584 0.000 0.982 229 V HN 0.325 nan 8.190 nan 0.000 0.443 230 L N 4.809 126.213 121.223 0.301 0.000 2.249 230 L HA 0.353 4.693 4.340 0.000 0.000 0.207 230 L C 1.251 178.395 176.870 0.456 0.000 1.090 230 L CA 1.587 56.641 54.840 0.356 0.000 0.802 230 L CB -0.483 41.713 42.059 0.230 0.000 0.947 230 L HN 1.090 nan 8.230 nan 0.000 0.453 231 S N -3.431 112.560 115.700 0.484 0.000 2.625 231 S HA 0.583 5.053 4.470 0.000 0.000 0.271 231 S C -1.973 173.043 174.600 0.693 0.000 1.161 231 S CA -0.778 57.673 58.200 0.419 0.000 0.820 231 S CB 2.069 65.436 63.200 0.277 0.000 1.137 231 S HN 0.076 nan 8.310 nan 0.000 0.470 232 W N 1.321 122.887 121.300 0.444 0.000 3.544 232 W HA 0.610 5.270 4.660 0.000 0.000 0.326 232 W C -2.753 174.024 176.519 0.429 0.000 1.137 232 W CA -1.253 56.451 57.345 0.599 0.000 1.252 232 W CB 0.951 30.955 29.460 0.906 0.000 1.302 232 W HN 0.861 nan 8.180 nan 0.000 0.467 233 Y N 7.231 127.739 120.300 0.346 0.000 2.446 233 Y HA 0.766 5.316 4.550 -0.000 0.000 0.345 233 Y C -1.956 173.800 175.900 -0.239 0.000 0.984 233 Y CA -1.851 56.195 58.100 -0.091 0.000 1.058 233 Y CB 1.469 39.921 38.460 -0.013 0.000 1.220 233 Y HN 0.263 nan 8.280 nan 0.000 0.455 234 F N 3.788 122.721 119.950 -1.694 0.000 2.615 234 F HA 0.686 5.213 4.527 0.000 0.000 0.312 234 F C -1.556 173.392 175.800 -1.419 0.000 1.119 234 F CA -0.224 56.883 58.000 -1.488 0.000 0.979 234 F CB 2.001 39.917 39.000 -1.806 0.000 1.266 234 F HN 0.537 nan 8.300 nan 0.000 0.444 235 T N 2.570 116.221 114.554 -1.506 0.000 2.952 235 T HA 0.646 4.996 4.350 0.000 0.000 0.305 235 T C -1.127 173.085 174.700 -0.813 0.000 1.064 235 T CA -0.905 60.658 62.100 -0.895 0.000 1.008 235 T CB 1.565 70.126 68.868 -0.512 0.000 1.078 235 T HN 0.708 nan 8.240 nan 0.000 0.459 236 S N 2.109 117.586 115.700 -0.372 0.000 2.569 236 S HA 0.778 5.248 4.470 0.000 0.000 0.280 236 S C -1.406 173.173 174.600 -0.036 0.000 1.111 236 S CA -0.818 57.310 58.200 -0.121 0.000 0.887 236 S CB 2.109 65.351 63.200 0.069 0.000 1.095 236 S HN 0.851 nan 8.310 nan 0.000 0.476 237 N N 1.650 120.359 118.700 0.015 0.000 2.493 237 N HA 0.268 5.008 4.740 0.000 0.000 0.279 237 N C -1.828 173.703 175.510 0.035 0.000 1.082 237 N CA -0.491 52.566 53.050 0.012 0.000 0.963 237 N CB 1.386 39.867 38.487 -0.011 0.000 1.627 237 N HN 0.694 nan 8.380 nan 0.000 0.499 238 L N 2.732 123.971 121.223 0.027 0.000 2.281 238 L HA 0.530 4.870 4.340 0.000 0.000 0.285 238 L C 0.583 177.470 176.870 0.028 0.000 1.074 238 L CA 0.554 55.415 54.840 0.034 0.000 0.817 238 L CB 0.787 42.855 42.059 0.015 0.000 1.168 238 L HN 0.852 nan 8.230 nan 0.000 0.434 239 E N 0.000 120.220 120.200 0.033 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