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 1dzq_1_A DATA FIRST_RESID 3 DATA SEQUENCE SDDLSFNFDK FVPNQKNIIF QGDASVSTTG VLQVTKVSXX 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 0.000 174.600 174.600 0.001 0.000 1.055 3 S CA 0.000 58.201 58.200 0.002 0.000 1.107 3 S CB 0.000 63.202 63.200 0.003 0.000 0.593 4 D N 0.853 121.249 120.400 -0.007 0.000 2.368 4 D HA 0.409 5.049 4.640 -0.000 0.000 0.240 4 D C 0.166 176.466 176.300 -0.001 0.000 1.169 4 D CA 0.020 54.012 54.000 -0.012 0.000 0.906 4 D CB 0.455 41.233 40.800 -0.036 0.000 1.187 4 D HN 0.578 nan 8.370 nan 0.000 0.435 5 D N -0.598 119.805 120.400 0.005 0.000 2.104 5 D HA 0.003 4.642 4.640 -0.000 0.000 0.194 5 D C -0.023 176.302 176.300 0.042 0.000 0.994 5 D CA 1.089 55.105 54.000 0.027 0.000 0.830 5 D CB 0.158 40.975 40.800 0.028 0.000 0.959 5 D HN 0.102 nan 8.370 nan 0.000 0.452 6 L N -1.436 119.801 121.223 0.023 0.000 2.466 6 L HA 0.565 4.905 4.340 -0.000 0.000 0.258 6 L C -1.756 175.071 176.870 -0.072 0.000 0.973 6 L CA -0.501 54.362 54.840 0.039 0.000 0.826 6 L CB 2.530 44.672 42.059 0.139 0.000 1.372 6 L HN -0.226 nan 8.230 nan 0.000 0.409 7 S N 3.075 118.723 115.700 -0.086 0.000 2.550 7 S HA 0.677 5.147 4.470 -0.000 0.000 0.274 7 S C -1.488 172.987 174.600 -0.208 0.000 1.110 7 S CA -0.509 57.537 58.200 -0.256 0.000 1.013 7 S CB 0.202 63.313 63.200 -0.148 0.000 1.152 7 S HN 0.680 nan 8.310 nan 0.000 0.450 8 F N 2.559 122.230 119.950 -0.465 0.000 2.603 8 F HA 0.904 5.431 4.527 -0.000 0.000 0.317 8 F C -0.703 174.706 175.800 -0.652 0.000 1.066 8 F CA -1.029 56.628 58.000 -0.572 0.000 0.941 8 F CB 1.309 39.819 39.000 -0.818 0.000 1.291 8 F HN 0.497 nan 8.300 nan 0.000 0.472 9 N N 1.089 119.595 118.700 -0.323 0.000 2.369 9 N HA 0.578 5.318 4.740 -0.000 0.000 0.287 9 N C -2.357 172.988 175.510 -0.275 0.000 1.067 9 N CA -0.472 52.442 53.050 -0.227 0.000 0.888 9 N CB 1.355 39.891 38.487 0.083 0.000 1.616 9 N HN 0.536 nan 8.380 nan 0.000 0.482 10 F N 1.736 121.751 119.950 0.107 0.000 2.445 10 F HA 0.386 4.913 4.527 -0.000 0.000 0.348 10 F C 0.927 176.666 175.800 -0.101 0.000 1.125 10 F CA -1.018 56.937 58.000 -0.075 0.000 0.983 10 F CB 1.683 40.508 39.000 -0.291 0.000 1.198 10 F HN 0.472 nan 8.300 nan 0.000 0.436 11 D N 1.488 121.946 120.400 0.097 0.000 2.249 11 D HA -0.038 4.602 4.640 -0.000 0.000 0.205 11 D C 0.906 177.222 176.300 0.026 0.000 0.962 11 D CA 1.170 55.210 54.000 0.067 0.000 0.860 11 D CB 0.631 41.469 40.800 0.063 0.000 0.955 11 D HN 0.367 nan 8.370 nan 0.000 0.505 12 K N -0.234 120.132 120.400 -0.056 0.000 2.578 12 K HA 0.261 4.581 4.320 -0.000 0.000 0.287 12 K C -1.716 174.760 176.600 -0.207 0.000 1.010 12 K CA -0.633 55.630 56.287 -0.041 0.000 0.889 12 K CB 0.672 33.215 32.500 0.072 0.000 1.514 12 K HN -0.233 nan 8.250 nan 0.000 0.424 13 F N 0.028 120.054 119.950 0.128 0.000 2.541 13 F HA 0.592 5.119 4.527 -0.000 0.000 0.331 13 F C 0.312 176.150 175.800 0.064 0.000 1.057 13 F CA -0.742 57.302 58.000 0.074 0.000 0.975 13 F CB 2.005 41.056 39.000 0.086 0.000 1.246 13 F HN 0.351 nan 8.300 nan 0.000 0.484 14 V N -0.772 119.286 119.914 0.240 0.000 2.680 14 V HA 0.634 4.754 4.120 -0.000 0.000 0.309 14 V C -2.925 173.249 176.094 0.133 0.000 1.052 14 V CA -3.173 59.216 62.300 0.148 0.000 0.908 14 V CB 1.511 33.394 31.823 0.100 0.000 1.001 14 V HN 0.456 nan 8.190 nan 0.000 0.431 15 P HA 0.162 nan 4.420 nan 0.000 0.261 15 P C -0.179 177.131 177.300 0.017 0.000 1.183 15 P CA 0.797 63.906 63.100 0.014 0.000 0.761 15 P CB -0.265 31.436 31.700 0.003 0.000 0.785 16 N N 0.273 118.952 118.700 -0.036 0.000 2.727 16 N HA -0.233 4.507 4.740 -0.000 0.000 0.251 16 N C -0.246 175.360 175.510 0.161 0.000 1.040 16 N CA 0.347 53.417 53.050 0.033 0.000 0.712 16 N CB -1.071 37.415 38.487 -0.001 0.000 0.912 16 N HN 0.575 nan 8.380 nan 0.000 0.545 17 Q N 0.912 120.878 119.800 0.277 0.000 2.271 17 Q HA 0.040 4.380 4.340 -0.000 0.000 0.273 17 Q C 0.663 176.760 176.000 0.161 0.000 1.051 17 Q CA 0.193 56.112 55.803 0.194 0.000 0.901 17 Q CB 0.612 29.468 28.738 0.197 0.000 1.174 17 Q HN 0.296 nan 8.270 nan 0.000 0.385 18 K N 2.200 122.645 120.400 0.075 0.000 2.525 18 K HA -0.057 4.263 4.320 -0.000 0.000 0.192 18 K C 0.345 176.919 176.600 -0.042 0.000 1.029 18 K CA 0.621 56.926 56.287 0.030 0.000 1.029 18 K CB 0.210 32.723 32.500 0.022 0.000 0.814 18 K HN 0.603 nan 8.250 nan 0.000 0.503 19 N N 0.231 118.892 118.700 -0.065 0.000 2.238 19 N HA 0.052 4.791 4.740 -0.000 0.000 0.222 19 N C -0.457 174.931 175.510 -0.203 0.000 1.133 19 N CA -0.050 52.914 53.050 -0.144 0.000 0.854 19 N CB 0.475 38.941 38.487 -0.036 0.000 1.041 19 N HN -0.095 nan 8.380 nan 0.000 0.510 20 I N 1.231 121.659 120.570 -0.237 0.000 2.498 20 I HA 0.398 4.568 4.170 -0.000 0.000 0.290 20 I C -0.344 175.426 176.117 -0.579 0.000 1.032 20 I CA -0.909 60.155 61.300 -0.392 0.000 1.073 20 I CB 2.093 39.756 38.000 -0.560 0.000 1.251 20 I HN -0.039 nan 8.210 nan 0.000 0.426 21 I N 5.998 126.291 120.570 -0.461 0.000 2.315 21 I HA 0.251 4.420 4.170 -0.000 0.000 0.291 21 I C -0.673 175.208 176.117 -0.395 0.000 1.006 21 I CA -0.391 60.713 61.300 -0.327 0.000 1.265 21 I CB 0.624 38.520 38.000 -0.173 0.000 1.387 21 I HN 0.257 nan 8.210 nan 0.000 0.475 22 F N 5.202 125.145 119.950 -0.012 0.000 2.410 22 F HA 0.423 4.950 4.527 -0.000 0.000 0.349 22 F C 0.405 176.201 175.800 -0.006 0.000 1.117 22 F CA -0.413 57.582 58.000 -0.008 0.000 1.104 22 F CB 0.856 39.847 39.000 -0.015 0.000 1.122 22 F HN 0.384 nan 8.300 nan 0.000 0.483 23 Q N 1.672 121.565 119.800 0.154 0.000 2.365 23 Q HA 0.631 4.971 4.340 -0.000 0.000 0.269 23 Q C 0.508 176.557 176.000 0.082 0.000 1.061 23 Q CA -0.547 55.309 55.803 0.087 0.000 0.816 23 Q CB 2.477 31.241 28.738 0.044 0.000 1.325 23 Q HN 0.910 nan 8.270 nan 0.000 0.446 24 G N 2.213 111.045 108.800 0.052 0.000 2.550 24 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.277 24 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.277 24 G C -0.164 174.764 174.900 0.047 0.000 1.190 24 G CA 0.204 45.328 45.100 0.040 0.000 0.971 24 G HN 0.742 nan 8.290 nan 0.000 0.559 25 D N 1.927 122.355 120.400 0.046 0.000 2.328 25 D HA 0.439 5.079 4.640 -0.000 0.000 0.221 25 D C 1.384 177.710 176.300 0.044 0.000 1.072 25 D CA 0.850 54.874 54.000 0.040 0.000 0.850 25 D CB -0.071 40.757 40.800 0.046 0.000 0.922 25 D HN 0.852 nan 8.370 nan 0.000 0.516 26 A N 1.053 123.922 122.820 0.082 0.000 2.462 26 A HA 0.457 4.777 4.320 -0.000 0.000 0.243 26 A C 0.734 178.334 177.584 0.028 0.000 1.076 26 A CA 0.050 52.158 52.037 0.118 0.000 0.773 26 A CB 0.339 19.473 19.000 0.224 0.000 1.010 26 A HN 0.192 nan 8.150 nan 0.000 0.493 27 S N -0.209 115.446 115.700 -0.074 0.000 2.636 27 S HA 0.534 5.003 4.470 -0.000 0.000 0.266 27 S C -1.066 173.398 174.600 -0.227 0.000 1.147 27 S CA -0.054 57.900 58.200 -0.409 0.000 0.815 27 S CB 0.907 63.923 63.200 -0.305 0.000 1.119 27 S HN 2.128 nan 8.310 nan 0.000 0.470 28 V N 2.057 121.809 119.914 -0.270 0.000 2.444 28 V HA 0.775 4.895 4.120 -0.000 0.000 0.294 28 V C 0.279 176.344 176.094 -0.048 0.000 1.022 28 V CA 0.299 62.548 62.300 -0.085 0.000 0.850 28 V CB 1.020 32.862 31.823 0.032 0.000 0.992 28 V HN 1.590 nan 8.190 nan 0.000 0.426 29 S N 4.015 119.712 115.700 -0.005 0.000 2.587 29 S HA 0.069 4.539 4.470 -0.000 0.000 0.260 29 S C 1.411 176.030 174.600 0.032 0.000 1.353 29 S CA 0.400 58.607 58.200 0.012 0.000 0.995 29 S CB 0.821 64.041 63.200 0.033 0.000 0.912 29 S HN 1.390 nan 8.310 nan 0.000 0.568 30 T N -2.180 112.391 114.554 0.028 0.000 3.007 30 T HA -0.064 4.286 4.350 -0.000 0.000 0.270 30 T C 1.530 176.262 174.700 0.053 0.000 1.107 30 T CA 1.178 63.299 62.100 0.035 0.000 1.118 30 T CB -1.385 67.498 68.868 0.025 0.000 0.889 30 T HN 0.861 nan 8.240 nan 0.000 0.506 31 T N -1.270 113.321 114.554 0.060 0.000 3.148 31 T HA 0.431 4.781 4.350 -0.000 0.000 0.253 31 T C 1.725 176.486 174.700 0.101 0.000 1.134 31 T CA 0.162 62.305 62.100 0.072 0.000 1.051 31 T CB -0.533 68.376 68.868 0.068 0.000 0.959 31 T HN 0.825 nan 8.240 nan 0.000 0.525 32 G N 0.785 109.657 108.800 0.119 0.000 2.160 32 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.244 32 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.244 32 G C 0.048 175.111 174.900 0.272 0.000 1.022 32 G CA 0.094 45.304 45.100 0.182 0.000 0.741 32 G HN 1.372 nan 8.290 nan 0.000 0.508 33 V N -0.895 119.139 119.914 0.200 0.000 2.581 33 V HA 0.857 4.977 4.120 -0.000 0.000 0.303 33 V C 0.313 176.432 176.094 0.043 0.000 1.041 33 V CA -1.353 61.066 62.300 0.198 0.000 0.907 33 V CB 1.799 33.708 31.823 0.143 0.000 0.994 33 V HN 0.955 nan 8.190 nan 0.000 0.442 34 L N 5.867 126.992 121.223 -0.164 0.000 2.342 34 L HA 0.449 4.789 4.340 -0.000 0.000 0.285 34 L C 0.326 177.102 176.870 -0.157 0.000 1.095 34 L CA 0.596 55.218 54.840 -0.363 0.000 0.843 34 L CB 0.449 41.955 42.059 -0.922 0.000 1.201 34 L HN 0.838 nan 8.230 nan 0.000 0.445 35 Q N 4.321 124.084 119.800 -0.062 0.000 2.571 35 Q HA 0.107 4.447 4.340 -0.000 0.000 0.222 35 Q C 1.228 177.240 176.000 0.020 0.000 1.167 35 Q CA -0.065 55.740 55.803 0.004 0.000 0.966 35 Q CB 1.333 30.091 28.738 0.033 0.000 1.274 35 Q HN 0.798 nan 8.270 nan 0.000 0.552 36 V N 1.016 120.938 119.914 0.013 0.000 2.594 36 V HA -0.097 4.023 4.120 -0.000 0.000 0.253 36 V C 0.659 176.798 176.094 0.074 0.000 1.069 36 V CA 1.547 63.871 62.300 0.040 0.000 1.082 36 V CB 0.363 32.192 31.823 0.009 0.000 0.680 36 V HN 0.506 nan 8.190 nan 0.000 0.469 37 T N 1.204 115.827 114.554 0.115 0.000 2.823 37 T HA 0.314 4.664 4.350 -0.000 0.000 0.279 37 T C -0.415 174.377 174.700 0.152 0.000 0.998 37 T CA -0.530 61.660 62.100 0.150 0.000 0.994 37 T CB 1.372 70.414 68.868 0.289 0.000 0.960 37 T HN 0.567 nan 8.240 nan 0.000 0.448 38 K N 2.717 123.207 120.400 0.152 0.000 2.448 38 K HA 0.297 4.617 4.320 -0.000 0.000 0.278 38 K C -0.400 176.363 176.600 0.272 0.000 1.009 38 K CA -0.292 56.089 56.287 0.156 0.000 0.995 38 K CB 0.289 32.860 32.500 0.118 0.000 0.917 38 K HN 0.407 nan 8.250 nan 0.000 0.481 39 V N 1.609 121.655 119.914 0.220 0.000 2.443 39 V HA 0.681 4.801 4.120 -0.000 0.000 0.293 39 V C -0.963 175.177 176.094 0.077 0.000 1.021 39 V CA -0.132 62.339 62.300 0.284 0.000 0.848 39 V CB 1.382 33.397 31.823 0.320 0.000 0.998 39 V HN 0.849 nan 8.190 nan 0.000 0.424 44 T N 1.923 116.467 114.554 -0.017 0.000 2.827 44 T HA 0.523 4.873 4.350 -0.000 0.000 0.328 44 T C -0.611 174.152 174.700 0.104 0.000 1.598 44 T CA -0.200 61.924 62.100 0.040 0.000 1.043 44 T CB 1.603 70.482 68.868 0.019 0.000 1.447 44 T HN 0.833 nan 8.240 nan 0.000 0.491 45 T N 2.643 117.235 114.554 0.063 0.000 2.946 45 T HA 0.495 4.845 4.350 -0.000 0.000 0.311 45 T C -0.249 174.491 174.700 0.067 0.000 1.063 45 T CA 0.413 62.546 62.100 0.055 0.000 1.139 45 T CB 0.486 69.364 68.868 0.016 0.000 0.994 45 T HN 0.690 nan 8.240 nan 0.000 0.547 46 S N 1.827 117.568 115.700 0.069 0.000 2.547 46 S HA 0.713 5.183 4.470 -0.000 0.000 0.270 46 S C -1.779 172.849 174.600 0.047 0.000 1.150 46 S CA -0.822 57.419 58.200 0.069 0.000 0.850 46 S CB 0.806 64.073 63.200 0.113 0.000 1.118 46 S HN 0.586 nan 8.310 nan 0.000 0.461 47 I N 2.023 122.616 120.570 0.037 0.000 2.644 47 I HA 0.672 4.842 4.170 -0.000 0.000 0.291 47 I C 0.038 176.172 176.117 0.029 0.000 1.180 47 I CA -0.561 60.752 61.300 0.023 0.000 1.040 47 I CB 2.368 40.370 38.000 0.004 0.000 1.255 47 I HN 0.810 nan 8.210 nan 0.000 0.422 48 G N 5.046 113.865 108.800 0.031 0.000 2.720 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 -1.669 173.263 174.900 0.052 0.000 1.437 48 G CA -0.718 44.411 45.100 0.048 0.000 0.886 48 G HN 0.499 nan 8.290 nan 0.000 0.509 49 R N -0.574 119.971 120.500 0.076 0.000 2.740 49 R HA 0.787 5.127 4.340 -0.000 0.000 0.273 49 R C -1.206 175.154 176.300 0.101 0.000 0.998 49 R CA -0.988 55.176 56.100 0.106 0.000 0.900 49 R CB 2.642 32.999 30.300 0.095 0.000 1.223 49 R HN 0.888 nan 8.270 nan 0.000 0.466 50 A N 3.160 126.025 122.820 0.075 0.000 2.375 50 A HA 0.655 4.975 4.320 -0.000 0.000 0.295 50 A C -1.005 176.526 177.584 -0.089 0.000 1.066 50 A CA -0.695 51.308 52.037 -0.057 0.000 0.722 50 A CB 1.015 19.983 19.000 -0.052 0.000 1.206 50 A HN 0.546 nan 8.150 nan 0.000 0.435 51 L N 1.348 122.494 121.223 -0.129 0.000 2.341 51 L HA 0.505 4.845 4.340 -0.000 0.000 0.267 51 L C -0.435 176.434 176.870 -0.001 0.000 1.009 51 L CA -1.103 53.681 54.840 -0.095 0.000 0.819 51 L CB 1.491 43.478 42.059 -0.120 0.000 1.323 51 L HN 0.756 nan 8.230 nan 0.000 0.425 52 Y N 1.111 121.397 120.300 -0.023 0.000 2.425 52 Y HA 0.197 4.747 4.550 -0.000 0.000 0.331 52 Y C 1.143 176.945 175.900 -0.162 0.000 1.157 52 Y CA -0.034 57.991 58.100 -0.125 0.000 1.372 52 Y CB 1.544 39.818 38.460 -0.310 0.000 1.253 52 Y HN 0.719 nan 8.280 nan 0.000 0.536 53 A N 5.018 127.411 122.820 -0.711 0.000 2.084 53 A HA 0.132 4.452 4.320 -0.000 0.000 0.221 53 A C 1.037 178.305 177.584 -0.527 0.000 1.161 53 A CA 1.297 52.995 52.037 -0.564 0.000 0.653 53 A CB -0.888 17.828 19.000 -0.473 0.000 0.802 53 A HN 0.896 nan 8.150 nan 0.000 0.457 54 A N -0.217 122.159 122.820 -0.740 0.000 2.318 54 A HA 0.659 4.979 4.320 -0.000 0.000 0.324 54 A C -2.757 174.806 177.584 -0.035 0.000 1.170 54 A CA -1.839 50.016 52.037 -0.304 0.000 0.810 54 A CB 0.590 19.461 19.000 -0.215 0.000 1.198 54 A HN 0.127 nan 8.150 nan 0.000 0.484 55 P HA 0.352 nan 4.420 nan 0.000 0.270 55 P C -0.844 176.662 177.300 0.343 0.000 1.223 55 P CA 0.217 63.420 63.100 0.172 0.000 0.785 55 P CB 0.455 32.257 31.700 0.170 0.000 0.923 56 I N 0.985 121.734 120.570 0.299 0.000 2.545 56 I HA 0.249 4.419 4.170 -0.000 0.000 0.292 56 I C 0.225 176.287 176.117 -0.092 0.000 1.040 56 I CA -0.780 60.628 61.300 0.180 0.000 1.068 56 I CB 1.996 40.056 38.000 0.101 0.000 1.251 56 I HN 0.246 nan 8.210 nan 0.000 0.424 57 Q N 4.808 124.310 119.800 -0.497 0.000 2.361 57 Q HA 0.216 4.556 4.340 -0.000 0.000 0.250 57 Q C 0.301 176.047 176.000 -0.423 0.000 1.023 57 Q CA -0.104 55.081 55.803 -1.029 0.000 0.915 57 Q CB 0.922 28.811 28.738 -1.416 0.000 1.238 57 Q HN 0.672 nan 8.270 nan 0.000 0.451 58 I N 5.705 126.098 120.570 -0.294 0.000 3.226 58 I HA 0.109 4.279 4.170 -0.000 0.000 0.277 58 I C -0.580 175.632 176.117 0.158 0.000 1.243 58 I CA 0.444 61.739 61.300 -0.009 0.000 1.459 58 I CB 0.304 38.344 38.000 0.066 0.000 1.093 58 I HN 0.638 nan 8.210 nan 0.000 0.453 59 W N -0.818 120.375 121.300 -0.179 0.000 3.275 59 W HA 0.384 5.044 4.660 -0.000 0.000 0.306 59 W C -1.890 174.540 176.519 -0.149 0.000 1.259 59 W CA -1.216 56.061 57.345 -0.112 0.000 1.194 59 W CB 0.251 29.681 29.460 -0.049 0.000 1.375 59 W HN -0.225 nan 8.180 nan 0.000 0.564 60 D N 1.407 121.878 120.400 0.118 0.000 2.303 60 D HA 0.318 4.958 4.640 -0.000 0.000 0.236 60 D C 1.228 177.609 176.300 0.134 0.000 1.068 60 D CA -0.153 53.827 54.000 -0.035 0.000 0.830 60 D CB 2.153 42.952 40.800 -0.001 0.000 1.109 60 D HN 0.349 nan 8.370 nan 0.000 0.496 61 S N 3.171 118.843 115.700 -0.047 0.000 2.428 61 S HA -0.081 4.389 4.470 -0.000 0.000 0.230 61 S C 1.978 176.652 174.600 0.123 0.000 1.014 61 S CA 0.294 58.579 58.200 0.142 0.000 0.957 61 S CB -0.270 62.928 63.200 -0.003 0.000 0.784 61 S HN 0.596 nan 8.310 nan 0.000 0.499 62 I N 2.660 123.267 120.570 0.060 0.000 2.110 62 I HA -0.155 4.015 4.170 -0.000 0.000 0.236 62 I C 3.107 179.265 176.117 0.068 0.000 1.068 62 I CA 1.738 63.071 61.300 0.056 0.000 1.333 62 I CB -0.998 37.024 38.000 0.036 0.000 1.054 62 I HN 0.491 nan 8.210 nan 0.000 0.402 63 T N -1.863 112.731 114.554 0.068 0.000 3.023 63 T HA 0.177 4.527 4.350 -0.000 0.000 0.266 63 T C 1.653 176.404 174.700 0.084 0.000 1.093 63 T CA 0.735 62.874 62.100 0.065 0.000 1.129 63 T CB 0.249 69.148 68.868 0.052 0.000 0.899 63 T HN 0.640 nan 8.240 nan 0.000 0.491 64 G N 1.427 110.306 108.800 0.133 0.000 2.217 64 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.246 64 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.246 64 G C 0.122 175.105 174.900 0.138 0.000 0.990 64 G CA 0.098 45.285 45.100 0.145 0.000 0.627 64 G HN 0.678 nan 8.290 nan 0.000 0.522 65 K N 0.264 120.739 120.400 0.125 0.000 2.469 65 K HA 0.397 4.717 4.320 -0.000 0.000 0.274 65 K C 0.220 176.919 176.600 0.165 0.000 0.983 65 K CA 0.369 56.721 56.287 0.109 0.000 0.974 65 K CB 1.172 33.721 32.500 0.082 0.000 0.913 65 K HN 0.116 nan 8.250 nan 0.000 0.493 66 V N 1.602 121.598 119.914 0.136 0.000 2.769 66 V HA 0.447 4.567 4.120 -0.000 0.000 0.312 66 V C -0.280 175.920 176.094 0.178 0.000 1.061 66 V CA -1.053 61.358 62.300 0.185 0.000 0.931 66 V CB 1.793 33.706 31.823 0.150 0.000 1.010 66 V HN 0.918 nan 8.190 nan 0.000 0.433 67 A N 2.611 125.563 122.820 0.220 0.000 2.316 67 A HA 0.738 5.058 4.320 -0.000 0.000 0.284 67 A C 0.191 177.961 177.584 0.310 0.000 1.115 67 A CA -0.216 51.948 52.037 0.211 0.000 0.812 67 A CB 0.646 19.757 19.000 0.185 0.000 1.064 67 A HN 0.739 nan 8.150 nan 0.000 0.489 68 S N 0.392 116.213 115.700 0.201 0.000 2.525 68 S HA 0.775 5.245 4.470 -0.000 0.000 0.290 68 S C -0.726 173.971 174.600 0.162 0.000 1.152 68 S CA -0.272 58.015 58.200 0.145 0.000 1.072 68 S CB 0.595 63.785 63.200 -0.016 0.000 1.027 68 S HN 0.772 nan 8.310 nan 0.000 0.500 69 F N -0.107 119.880 119.950 0.061 0.000 2.643 69 F HA 0.955 5.482 4.527 -0.000 0.000 0.314 69 F C -0.772 174.942 175.800 -0.143 0.000 1.096 69 F CA -1.386 56.525 58.000 -0.148 0.000 0.953 69 F CB 0.950 39.850 39.000 -0.168 0.000 1.345 69 F HN 0.622 nan 8.300 nan 0.000 0.468 70 A N 1.069 123.829 122.820 -0.100 0.000 2.520 70 A HA 0.776 5.096 4.320 -0.000 0.000 0.298 70 A C -1.215 176.311 177.584 -0.096 0.000 1.051 70 A CA -0.554 51.440 52.037 -0.072 0.000 0.690 70 A CB 1.710 20.667 19.000 -0.072 0.000 1.281 70 A HN 1.135 nan 8.150 nan 0.000 0.402 71 T N -0.007 114.602 114.554 0.091 0.000 2.900 71 T HA 0.729 5.079 4.350 -0.000 0.000 0.303 71 T C -1.173 173.681 174.700 0.256 0.000 1.142 71 T CA -0.140 62.076 62.100 0.194 0.000 1.007 71 T CB 1.505 70.590 68.868 0.360 0.000 1.156 71 T HN 1.430 nan 8.240 nan 0.000 0.490 72 S N 2.590 118.544 115.700 0.425 0.000 2.548 72 S HA 0.888 5.358 4.470 -0.000 0.000 0.276 72 S C -1.605 173.317 174.600 0.536 0.000 1.129 72 S CA -0.686 57.690 58.200 0.294 0.000 0.931 72 S CB 0.437 63.770 63.200 0.223 0.000 1.068 72 S HN 0.675 nan 8.310 nan 0.000 0.480 73 F N 0.416 120.549 119.950 0.304 0.000 2.713 73 F HA 0.818 5.345 4.527 -0.000 0.000 0.311 73 F C -0.898 175.032 175.800 0.217 0.000 1.141 73 F CA -0.877 57.320 58.000 0.328 0.000 0.939 73 F CB 1.149 40.371 39.000 0.370 0.000 1.325 73 F HN 0.316 nan 8.300 nan 0.000 0.453 74 S N 1.767 117.712 115.700 0.408 0.000 2.532 74 S HA 0.793 5.263 4.470 -0.000 0.000 0.299 74 S C -1.256 173.558 174.600 0.356 0.000 1.105 74 S CA -0.620 57.723 58.200 0.238 0.000 1.018 74 S CB 1.289 64.570 63.200 0.134 0.000 1.021 74 S HN 0.742 nan 8.310 nan 0.000 0.483 75 F N 0.518 120.518 119.950 0.085 0.000 2.640 75 F HA 0.960 5.487 4.527 -0.000 0.000 0.324 75 F C -1.321 174.542 175.800 0.105 0.000 1.077 75 F CA -1.259 56.784 58.000 0.073 0.000 0.965 75 F CB 0.829 39.847 39.000 0.030 0.000 1.351 75 F HN 0.276 nan 8.300 nan 0.000 0.487 76 V N 1.763 121.796 119.914 0.198 0.000 2.760 76 V HA 0.611 4.731 4.120 -0.000 0.000 0.309 76 V C -1.204 175.061 176.094 0.285 0.000 1.077 76 V CA -0.821 61.560 62.300 0.135 0.000 0.910 76 V CB 1.929 33.817 31.823 0.109 0.000 1.008 76 V HN 0.790 nan 8.190 nan 0.000 0.424 77 V N 4.399 124.524 119.914 0.352 0.000 2.340 77 V HA 0.413 4.533 4.120 -0.000 0.000 0.277 77 V C -0.162 176.153 176.094 0.367 0.000 1.017 77 V CA -0.702 61.812 62.300 0.357 0.000 0.820 77 V CB 1.472 33.637 31.823 0.569 0.000 1.028 77 V HN 0.826 nan 8.190 nan 0.000 0.436 78 K N 3.805 124.304 120.400 0.165 0.000 2.263 78 K HA 0.788 5.107 4.320 -0.000 0.000 0.272 78 K C -0.126 176.553 176.600 0.131 0.000 1.033 78 K CA -0.290 56.094 56.287 0.163 0.000 0.884 78 K CB 1.414 33.978 32.500 0.106 0.000 1.107 78 K HN 0.733 nan 8.250 nan 0.000 0.460 79 A N 3.671 126.633 122.820 0.237 0.000 2.312 79 A HA 0.237 4.557 4.320 -0.000 0.000 0.328 79 A C 0.157 177.854 177.584 0.188 0.000 1.158 79 A CA -0.649 51.499 52.037 0.185 0.000 0.821 79 A CB 0.748 19.902 19.000 0.256 0.000 1.170 79 A HN 0.887 nan 8.150 nan 0.000 0.490 80 D N 1.009 121.533 120.400 0.206 0.000 2.084 80 D HA -0.051 4.589 4.640 -0.000 0.000 0.196 80 D C 0.947 177.323 176.300 0.127 0.000 0.985 80 D CA 1.482 55.587 54.000 0.175 0.000 0.826 80 D CB 0.094 41.010 40.800 0.193 0.000 0.978 80 D HN 0.612 nan 8.370 nan 0.000 0.456 81 K N 0.081 120.558 120.400 0.128 0.000 2.868 81 K HA 0.202 4.522 4.320 -0.000 0.000 0.304 81 K C 1.467 178.145 176.600 0.131 0.000 1.007 81 K CA 0.090 56.440 56.287 0.105 0.000 1.123 81 K CB 0.190 32.744 32.500 0.090 0.000 1.408 81 K HN -0.039 nan 8.250 nan 0.000 0.522 82 S N -0.406 115.370 115.700 0.127 0.000 2.593 82 S HA 0.062 4.532 4.470 -0.000 0.000 0.217 82 S C -0.371 174.389 174.600 0.267 0.000 0.966 82 S CA 0.194 58.493 58.200 0.165 0.000 0.914 82 S CB -0.006 63.262 63.200 0.113 0.000 0.776 82 S HN 0.464 nan 8.310 nan 0.000 0.523 83 D N -1.440 119.079 120.400 0.199 0.000 2.661 83 D HA 0.735 5.375 4.640 -0.000 0.000 0.228 83 D C -0.345 175.985 176.300 0.050 0.000 1.210 83 D CA -0.182 53.895 54.000 0.127 0.000 0.826 83 D CB 1.955 42.810 40.800 0.092 0.000 1.542 83 D HN 0.297 nan 8.370 nan 0.000 0.447 84 G N -0.637 108.120 108.800 -0.071 0.000 2.727 84 G HA2 0.672 4.632 3.960 -0.000 0.000 0.289 84 G HA3 0.672 4.632 3.960 -0.000 0.000 0.289 84 G C -1.352 173.518 174.900 -0.051 0.000 1.418 84 G CA -0.573 44.486 45.100 -0.069 0.000 0.818 84 G HN 0.744 nan 8.290 nan 0.000 0.486 85 V N -2.788 117.119 119.914 -0.012 0.000 3.114 85 V HA 0.765 4.885 4.120 -0.000 0.000 0.308 85 V C -0.440 175.751 176.094 0.162 0.000 1.168 85 V CA -0.678 61.657 62.300 0.058 0.000 1.015 85 V CB 2.087 33.850 31.823 -0.100 0.000 1.050 85 V HN 0.631 nan 8.190 nan 0.000 0.433 86 D N 0.444 120.989 120.400 0.242 0.000 2.454 86 D HA 0.562 5.202 4.640 -0.000 0.000 0.219 86 D C 0.622 177.203 176.300 0.469 0.000 1.081 86 D CA 1.399 55.545 54.000 0.243 0.000 0.867 86 D CB 1.152 42.012 40.800 0.101 0.000 1.054 86 D HN 1.400 nan 8.370 nan 0.000 0.500 87 G N -0.155 108.915 108.800 0.450 0.000 2.369 87 G HA2 0.292 4.252 3.960 -0.000 0.000 0.307 87 G HA3 0.292 4.252 3.960 -0.000 0.000 0.307 87 G C -2.253 172.593 174.900 -0.090 0.000 1.327 87 G CA -0.803 44.540 45.100 0.405 0.000 0.963 87 G HN 0.174 nan 8.290 nan 0.000 0.590 88 L N -0.226 120.882 121.223 -0.192 0.000 2.376 88 L HA 1.035 5.375 4.340 -0.000 0.000 0.258 88 L C -0.166 176.483 176.870 -0.368 0.000 1.013 88 L CA 0.052 54.723 54.840 -0.282 0.000 0.822 88 L CB 2.018 44.001 42.059 -0.127 0.000 1.388 88 L HN 2.265 nan 8.230 nan 0.000 0.413 89 A N 2.551 125.229 122.820 -0.236 0.000 2.549 89 A HA 0.694 5.013 4.320 -0.000 0.000 0.297 89 A C -1.940 175.724 177.584 0.134 0.000 1.061 89 A CA -0.397 51.568 52.037 -0.120 0.000 0.690 89 A CB 1.022 19.814 19.000 -0.347 0.000 1.287 89 A HN 0.712 nan 8.150 nan 0.000 0.402 90 F N 2.883 122.851 119.950 0.030 0.000 2.443 90 F HA 0.820 5.347 4.527 -0.000 0.000 0.335 90 F C -0.874 174.921 175.800 -0.007 0.000 1.104 90 F CA -1.234 56.659 58.000 -0.178 0.000 1.013 90 F CB 1.014 39.941 39.000 -0.121 0.000 1.136 90 F HN 0.658 nan 8.300 nan 0.000 0.470 91 F N 4.167 123.430 119.950 -1.145 0.000 2.662 91 F HA 0.809 5.336 4.527 -0.000 0.000 0.312 91 F C -2.517 172.808 175.800 -0.793 0.000 1.113 91 F CA -1.737 55.816 58.000 -0.746 0.000 0.951 91 F CB 1.133 39.877 39.000 -0.427 0.000 1.344 91 F HN 0.258 nan 8.300 nan 0.000 0.462 92 L N 2.389 123.417 121.223 -0.326 0.000 2.349 92 L HA 0.907 5.247 4.340 -0.000 0.000 0.278 92 L C -0.240 176.616 176.870 -0.022 0.000 0.996 92 L CA -0.456 54.206 54.840 -0.296 0.000 0.825 92 L CB 1.432 43.353 42.059 -0.231 0.000 1.243 92 L HN 1.098 nan 8.230 nan 0.000 0.412 93 A N 3.826 126.646 122.820 0.000 0.000 2.530 93 A HA 0.998 5.318 4.320 -0.000 0.000 0.288 93 A C -2.864 174.733 177.584 0.022 0.000 1.172 93 A CA -1.866 50.208 52.037 0.062 0.000 0.733 93 A CB 1.379 20.478 19.000 0.164 0.000 1.320 93 A HN 0.424 nan 8.150 nan 0.000 0.419 94 P HA 0.260 nan 4.420 nan 0.000 0.267 94 P C -0.132 177.183 177.300 0.025 0.000 1.200 94 P CA 0.511 63.631 63.100 0.033 0.000 0.772 94 P CB 0.433 32.148 31.700 0.025 0.000 0.855 95 A N 3.719 126.566 122.820 0.044 0.000 2.580 95 A HA -0.059 4.261 4.320 -0.000 0.000 0.244 95 A C 0.851 178.429 177.584 -0.010 0.000 1.045 95 A CA 0.272 52.326 52.037 0.028 0.000 0.761 95 A CB -1.087 17.945 19.000 0.054 0.000 0.962 95 A HN 0.760 nan 8.150 nan 0.000 0.512 96 N N 0.057 118.740 118.700 -0.028 0.000 2.725 96 N HA -0.177 4.562 4.740 -0.000 0.000 0.249 96 N C 0.316 175.810 175.510 -0.026 0.000 1.103 96 N CA 1.247 54.273 53.050 -0.039 0.000 0.707 96 N CB -1.815 36.639 38.487 -0.056 0.000 1.043 96 N HN 1.173 nan 8.380 nan 0.000 0.553 97 S N -0.705 114.988 115.700 -0.011 0.000 2.585 97 S HA 0.279 4.749 4.470 -0.000 0.000 0.273 97 S C 0.391 174.979 174.600 -0.021 0.000 1.339 97 S CA -0.276 57.914 58.200 -0.016 0.000 1.028 97 S CB 2.032 65.223 63.200 -0.015 0.000 0.906 97 S HN 0.147 nan 8.310 nan 0.000 0.528 98 Q N 0.754 120.533 119.800 -0.036 0.000 2.240 98 Q HA 0.470 4.810 4.340 -0.000 0.000 0.260 98 Q C -0.095 175.867 176.000 -0.064 0.000 1.018 98 Q CA -0.785 54.995 55.803 -0.038 0.000 0.898 98 Q CB 1.485 30.204 28.738 -0.032 0.000 1.301 98 Q HN 0.792 nan 8.270 nan 0.000 0.469 99 I N 3.138 123.671 120.570 -0.061 0.000 2.662 99 I HA -0.005 4.165 4.170 -0.000 0.000 0.285 99 I C -1.833 174.238 176.117 -0.077 0.000 1.161 99 I CA -1.268 59.980 61.300 -0.086 0.000 1.415 99 I CB 0.053 38.017 38.000 -0.060 0.000 1.385 99 I HN 0.177 nan 8.210 nan 0.000 0.552 100 P HA -0.044 nan 4.420 nan 0.000 0.265 100 P C -0.256 177.017 177.300 -0.046 0.000 1.187 100 P CA 0.031 63.087 63.100 -0.073 0.000 0.766 100 P CB 0.506 32.152 31.700 -0.089 0.000 0.820 101 S N 2.562 118.244 115.700 -0.031 0.000 2.533 101 S HA 0.362 4.832 4.470 -0.000 0.000 0.282 101 S C 1.124 175.716 174.600 -0.014 0.000 1.304 101 S CA 0.697 58.886 58.200 -0.020 0.000 1.063 101 S CB -1.058 62.134 63.200 -0.014 0.000 0.881 101 S HN 0.902 nan 8.310 nan 0.000 0.493 102 G N 3.305 112.099 108.800 -0.010 0.000 2.256 102 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.272 102 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.272 102 G C -0.003 174.896 174.900 -0.002 0.000 1.076 102 G CA 0.370 45.468 45.100 -0.003 0.000 0.882 102 G HN 0.962 nan 8.290 nan 0.000 0.497 103 S N -0.765 114.928 115.700 -0.012 0.000 2.608 103 S HA 0.866 5.336 4.470 -0.000 0.000 0.291 103 S C 0.628 175.221 174.600 -0.012 0.000 1.146 103 S CA 0.552 58.742 58.200 -0.016 0.000 1.043 103 S CB 1.315 64.489 63.200 -0.044 0.000 1.037 103 S HN 1.657 nan 8.310 nan 0.000 0.520 104 S N 2.175 117.868 115.700 -0.011 0.000 2.689 104 S HA 0.746 5.215 4.470 -0.000 0.000 0.306 104 S C 1.077 175.644 174.600 -0.055 0.000 1.104 104 S CA -0.316 57.877 58.200 -0.012 0.000 0.973 104 S CB 1.096 64.312 63.200 0.027 0.000 1.121 104 S HN 0.958 nan 8.310 nan 0.000 0.523 105 A N 1.093 123.875 122.820 -0.062 0.000 1.933 105 A HA 0.143 4.463 4.320 -0.000 0.000 0.218 105 A C 2.074 179.513 177.584 -0.242 0.000 1.175 105 A CA 1.748 53.728 52.037 -0.095 0.000 0.628 105 A CB -1.736 17.225 19.000 -0.066 0.000 0.814 105 A HN 1.267 nan 8.150 nan 0.000 0.444 106 G N -1.170 107.523 108.800 -0.180 0.000 2.498 106 G HA2 -0.067 3.892 3.960 -0.000 0.000 0.219 106 G HA3 -0.067 3.892 3.960 -0.000 0.000 0.219 106 G C 1.280 175.910 174.900 -0.449 0.000 1.119 106 G CA 0.956 45.936 45.100 -0.200 0.000 0.766 106 G HN 0.521 nan 8.290 nan 0.000 0.552 107 M N -0.635 118.748 119.600 -0.362 0.000 2.356 107 M HA 0.319 4.799 4.480 -0.000 0.000 0.262 107 M C 0.093 176.299 176.300 -0.157 0.000 1.097 107 M CA -0.374 54.781 55.300 -0.241 0.000 0.991 107 M CB 0.527 33.109 32.600 -0.030 0.000 1.450 107 M HN 0.099 nan 8.290 nan 0.000 0.495 108 F N 0.950 120.909 119.950 0.015 0.000 3.100 108 F HA -0.248 4.279 4.527 -0.000 0.000 0.284 108 F C 1.243 176.940 175.800 -0.172 0.000 0.875 108 F CA 0.965 58.919 58.000 -0.078 0.000 1.039 108 F CB -2.786 36.166 39.000 -0.081 0.000 1.111 108 F HN 0.527 nan 8.300 nan 0.000 0.575 109 G N -0.442 108.328 108.800 -0.051 0.000 2.198 109 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.260 109 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.260 109 G C 0.704 175.437 174.900 -0.278 0.000 1.025 109 G CA 0.440 45.464 45.100 -0.128 0.000 0.769 109 G HN 0.608 nan 8.290 nan 0.000 0.507 110 L N -2.456 118.556 121.223 -0.353 0.000 2.717 110 L HA 0.484 4.824 4.340 -0.000 0.000 0.239 110 L C 0.441 176.766 176.870 -0.907 0.000 1.086 110 L CA 0.085 54.482 54.840 -0.739 0.000 0.897 110 L CB 0.300 41.779 42.059 -0.966 0.000 1.214 110 L HN 0.146 nan 8.230 nan 0.000 0.508 111 F N -1.826 118.032 119.950 -0.153 0.000 2.563 111 F HA 0.349 4.876 4.527 -0.000 0.000 0.316 111 F C 1.158 176.886 175.800 -0.119 0.000 1.076 111 F CA -0.463 57.452 58.000 -0.142 0.000 0.921 111 F CB 1.832 40.724 39.000 -0.180 0.000 1.209 111 F HN -0.412 nan 8.300 nan 0.000 0.462 112 S N -0.035 115.723 115.700 0.097 0.000 2.425 112 S HA 0.050 4.520 4.470 -0.000 0.000 0.225 112 S C 0.597 175.212 174.600 0.025 0.000 1.024 112 S CA 0.935 59.155 58.200 0.034 0.000 0.951 112 S CB -0.012 63.200 63.200 0.020 0.000 0.796 112 S HN 0.731 nan 8.310 nan 0.000 0.498 113 S N -0.359 115.351 115.700 0.018 0.000 2.903 113 S HA 0.458 4.928 4.470 -0.000 0.000 0.314 113 S C 0.186 174.687 174.600 -0.164 0.000 1.177 113 S CA 0.036 58.211 58.200 -0.041 0.000 0.859 113 S CB 1.248 64.430 63.200 -0.030 0.000 1.265 113 S HN 0.182 nan 8.310 nan 0.000 0.584 114 S N -0.462 115.126 115.700 -0.187 0.000 2.568 114 S HA 0.329 4.799 4.470 -0.000 0.000 0.232 114 S C -0.359 174.085 174.600 -0.261 0.000 0.975 114 S CA -0.530 57.461 58.200 -0.349 0.000 0.949 114 S CB -0.543 62.525 63.200 -0.220 0.000 0.829 114 S HN 0.585 nan 8.310 nan 0.000 0.479 115 D N 2.163 122.455 120.400 -0.181 0.000 2.414 115 D HA 0.211 4.851 4.640 -0.000 0.000 0.251 115 D C -0.112 176.083 176.300 -0.175 0.000 1.252 115 D CA -0.137 53.785 54.000 -0.130 0.000 0.999 115 D CB 0.937 41.696 40.800 -0.070 0.000 1.093 115 D HN 0.217 nan 8.370 nan 0.000 0.515 116 S N -0.422 115.209 115.700 -0.115 0.000 2.383 116 S HA 0.106 4.576 4.470 -0.000 0.000 0.227 116 S C -0.307 174.265 174.600 -0.048 0.000 1.261 116 S CA -0.635 57.501 58.200 -0.106 0.000 1.262 116 S CB -0.447 62.701 63.200 -0.087 0.000 0.992 116 S HN 0.140 nan 8.310 nan 0.000 0.491 117 K N 1.050 121.433 120.400 -0.029 0.000 2.412 117 K HA 0.090 4.410 4.320 -0.000 0.000 0.281 117 K C 1.203 177.818 176.600 0.024 0.000 1.027 117 K CA -0.114 56.175 56.287 0.004 0.000 0.989 117 K CB 0.772 33.281 32.500 0.016 0.000 0.935 117 K HN 0.295 nan 8.250 nan 0.000 0.475 118 S N 1.843 117.555 115.700 0.021 0.000 2.423 118 S HA -0.118 4.352 4.470 -0.000 0.000 0.231 118 S C 1.665 176.289 174.600 0.040 0.000 1.014 118 S CA 1.688 59.905 58.200 0.029 0.000 0.965 118 S CB -0.035 63.177 63.200 0.021 0.000 0.785 118 S HN 0.717 nan 8.310 nan 0.000 0.495 119 S N 0.631 116.353 115.700 0.037 0.000 2.522 119 S HA 0.066 4.536 4.470 -0.000 0.000 0.227 119 S C 1.341 175.966 174.600 0.042 0.000 0.986 119 S CA 0.711 58.934 58.200 0.038 0.000 0.929 119 S CB -0.746 62.471 63.200 0.028 0.000 0.769 119 S HN 0.660 nan 8.310 nan 0.000 0.529 120 N N 1.713 120.450 118.700 0.061 0.000 2.149 120 N HA -0.100 4.640 4.740 -0.000 0.000 0.188 120 N C -0.145 175.390 175.510 0.041 0.000 1.019 120 N CA 0.972 54.065 53.050 0.071 0.000 0.857 120 N CB -0.356 38.243 38.487 0.187 0.000 0.997 120 N HN 0.442 nan 8.380 nan 0.000 0.426 121 Q N -0.174 119.662 119.800 0.061 0.000 2.443 121 Q HA -0.185 4.155 4.340 -0.000 0.000 0.337 121 Q C -1.224 174.800 176.000 0.040 0.000 1.401 121 Q CA 0.450 56.287 55.803 0.057 0.000 0.943 121 Q CB -1.547 27.226 28.738 0.058 0.000 1.177 121 Q HN 0.512 nan 8.270 nan 0.000 0.394 122 I N 0.903 121.508 120.570 0.057 0.000 2.533 122 I HA 0.519 4.689 4.170 -0.000 0.000 0.290 122 I C -0.127 176.045 176.117 0.091 0.000 1.056 122 I CA -0.923 60.396 61.300 0.030 0.000 1.057 122 I CB 1.871 39.793 38.000 -0.129 0.000 1.240 122 I HN 0.114 nan 8.210 nan 0.000 0.423 123 I N 5.209 125.822 120.570 0.072 0.000 2.466 123 I HA 0.722 4.892 4.170 -0.000 0.000 0.289 123 I C -0.373 175.805 176.117 0.101 0.000 1.026 123 I CA -0.373 60.983 61.300 0.093 0.000 1.078 123 I CB 2.005 40.048 38.000 0.071 0.000 1.249 123 I HN 0.630 nan 8.210 nan 0.000 0.429 124 A N 5.495 128.393 122.820 0.130 0.000 2.572 124 A HA 0.805 5.125 4.320 -0.000 0.000 0.295 124 A C -1.468 176.184 177.584 0.114 0.000 1.072 124 A CA -0.511 51.601 52.037 0.125 0.000 0.691 124 A CB 2.008 21.070 19.000 0.103 0.000 1.291 124 A HN 0.343 nan 8.150 nan 0.000 0.404 125 V N 2.556 122.539 119.914 0.114 0.000 2.334 125 V HA 0.398 4.518 4.120 -0.000 0.000 0.281 125 V C -0.037 175.899 176.094 -0.263 0.000 1.016 125 V CA -0.319 61.963 62.300 -0.029 0.000 0.832 125 V CB 0.953 32.824 31.823 0.078 0.000 0.999 125 V HN 0.994 nan 8.190 nan 0.000 0.439 126 E N 4.112 124.092 120.200 -0.367 0.000 2.214 126 E HA 0.640 4.990 4.350 -0.000 0.000 0.274 126 E C -1.470 174.655 176.600 -0.791 0.000 0.977 126 E CA -0.714 55.393 56.400 -0.489 0.000 0.827 126 E CB 1.592 31.162 29.700 -0.218 0.000 1.130 126 E HN 0.426 nan 8.360 nan 0.000 0.394 127 F N 1.372 121.105 119.950 -0.362 0.000 2.453 127 F HA 0.211 4.738 4.527 -0.000 0.000 0.358 127 F C -0.243 175.515 175.800 -0.071 0.000 1.129 127 F CA -0.956 56.760 58.000 -0.473 0.000 1.200 127 F CB 0.949 39.468 39.000 -0.802 0.000 1.431 127 F HN 0.429 nan 8.300 nan 0.000 0.503 128 D N 1.461 121.914 120.400 0.089 0.000 2.339 128 D HA 0.076 4.716 4.640 -0.000 0.000 0.256 128 D C 1.251 177.753 176.300 0.336 0.000 1.214 128 D CA 0.326 54.444 54.000 0.198 0.000 0.877 128 D CB 1.358 41.993 40.800 -0.275 0.000 1.111 128 D HN 0.551 nan 8.370 nan 0.000 0.478 129 T N 0.991 115.783 114.554 0.397 0.000 3.037 129 T HA 0.011 4.361 4.350 -0.000 0.000 0.252 129 T C 0.637 175.511 174.700 0.291 0.000 1.073 129 T CA 0.026 62.256 62.100 0.216 0.000 1.091 129 T CB -0.016 68.838 68.868 -0.023 0.000 0.935 129 T HN 0.338 nan 8.240 nan 0.000 0.488 130 Y N 2.090 122.521 120.300 0.217 0.000 2.352 130 Y HA 0.496 5.046 4.550 -0.000 0.000 0.339 130 Y C -0.529 175.510 175.900 0.232 0.000 0.992 130 Y CA -2.617 55.550 58.100 0.111 0.000 1.100 130 Y CB 1.248 39.714 38.460 0.010 0.000 1.192 130 Y HN 0.202 nan 8.280 nan 0.000 0.458 131 F N 2.145 121.692 119.950 -0.672 0.000 2.859 131 F HA 0.536 5.063 4.527 -0.000 0.000 0.324 131 F C 0.526 175.907 175.800 -0.699 0.000 1.158 131 F CA -0.988 56.712 58.000 -0.500 0.000 1.147 131 F CB -0.387 38.507 39.000 -0.177 0.000 1.137 131 F HN 0.621 nan 8.300 nan 0.000 0.516 132 G N 1.804 109.650 108.800 -1.590 0.000 2.202 132 G HA2 0.023 3.983 3.960 -0.000 0.000 0.251 132 G HA3 0.023 3.983 3.960 -0.000 0.000 0.251 132 G C 0.724 175.401 174.900 -0.372 0.000 1.219 132 G CA -0.172 44.432 45.100 -0.826 0.000 0.943 132 G HN 0.339 nan 8.290 nan 0.000 0.465 133 K N 2.329 122.592 120.400 -0.228 0.000 2.209 133 K HA -0.045 4.275 4.320 -0.000 0.000 0.204 133 K C 2.687 179.195 176.600 -0.153 0.000 1.048 133 K CA 1.557 57.737 56.287 -0.179 0.000 0.940 133 K CB -0.043 32.388 32.500 -0.115 0.000 0.729 133 K HN 0.557 nan 8.250 nan 0.000 0.451 134 A N -0.604 122.170 122.820 -0.076 0.000 1.877 134 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 134 A C 1.705 179.147 177.584 -0.237 0.000 1.186 134 A CA 1.542 53.517 52.037 -0.104 0.000 0.620 134 A CB -0.598 18.414 19.000 0.019 0.000 0.822 134 A HN 0.377 nan 8.150 nan 0.000 0.443 135 Y N -1.328 118.938 120.300 -0.058 0.000 2.503 135 Y HA 0.204 4.754 4.550 -0.000 0.000 0.277 135 Y C 0.855 176.587 175.900 -0.279 0.000 1.102 135 Y CA 0.440 58.504 58.100 -0.059 0.000 1.261 135 Y CB 0.268 38.764 38.460 0.061 0.000 1.096 135 Y HN 0.277 nan 8.280 nan 0.000 0.546 136 N N 1.925 120.433 118.700 -0.319 0.000 2.886 136 N HA 0.129 4.869 4.740 -0.000 0.000 0.285 136 N C -2.279 172.577 175.510 -1.090 0.000 1.706 136 N CA -1.069 51.313 53.050 -1.113 0.000 0.904 136 N CB 0.881 38.993 38.487 -0.625 0.000 1.224 136 N HN 0.068 nan 8.380 nan 0.000 0.488 137 P HA -0.138 nan 4.420 nan 0.000 0.223 137 P C 0.850 177.989 177.300 -0.268 0.000 1.144 137 P CA 0.969 63.832 63.100 -0.395 0.000 0.783 137 P CB -0.059 31.520 31.700 -0.201 0.000 0.771 138 W N -0.086 121.198 121.300 -0.026 0.000 2.518 138 W HA 0.197 4.857 4.660 -0.000 0.000 0.273 138 W C 0.195 176.671 176.519 -0.072 0.000 1.247 138 W CA -0.243 57.074 57.345 -0.046 0.000 1.288 138 W CB -1.624 27.809 29.460 -0.046 0.000 1.107 138 W HN -0.255 nan 8.180 nan 0.000 0.586 139 D N 3.159 123.441 120.400 -0.196 0.000 2.362 139 D HA 0.091 4.731 4.640 -0.000 0.000 0.242 139 D C -1.590 174.550 176.300 -0.267 0.000 1.132 139 D CA -1.354 52.569 54.000 -0.128 0.000 0.907 139 D CB 0.704 41.486 40.800 -0.030 0.000 1.195 139 D HN -0.061 nan 8.370 nan 0.000 0.429 140 P HA 0.123 nan 4.420 nan 0.000 0.279 140 P C -0.339 176.535 177.300 -0.709 0.000 1.282 140 P CA -0.381 62.321 63.100 -0.665 0.000 0.788 140 P CB 0.905 31.971 31.700 -1.056 0.000 1.139 141 D N -0.069 119.905 120.400 -0.711 0.000 2.870 141 D HA 0.224 4.864 4.640 -0.000 0.000 0.241 141 D C -0.244 175.606 176.300 -0.751 0.000 1.234 141 D CA 0.570 54.313 54.000 -0.429 0.000 0.844 141 D CB -0.620 40.145 40.800 -0.059 0.000 1.051 141 D HN 0.279 nan 8.370 nan 0.000 0.469 142 F N -2.385 116.929 119.950 -1.060 0.000 2.799 142 F HA 0.331 4.857 4.527 -0.000 0.000 0.316 142 F C -0.714 174.748 175.800 -0.563 0.000 1.155 142 F CA -1.601 55.770 58.000 -1.048 0.000 0.916 142 F CB 0.576 39.370 39.000 -0.343 0.000 1.294 142 F HN -0.451 nan 8.300 nan 0.000 0.447 143 K N 2.451 122.870 120.400 0.032 0.000 2.412 143 K HA 0.272 4.591 4.320 -0.000 0.000 0.281 143 K C -0.474 176.501 176.600 0.626 0.000 1.027 143 K CA -0.049 56.435 56.287 0.328 0.000 0.989 143 K CB 0.063 32.683 32.500 0.201 0.000 0.935 143 K HN 0.814 nan 8.250 nan 0.000 0.475 144 H N 0.854 120.273 119.070 0.582 0.000 2.941 144 H HA 0.501 5.057 4.556 -0.000 0.000 0.344 144 H C -0.779 174.807 175.328 0.431 0.000 1.235 144 H CA -1.103 55.285 56.048 0.567 0.000 1.149 144 H CB 1.053 31.056 29.762 0.401 0.000 1.885 144 H HN 0.321 nan 8.280 nan 0.000 0.558 145 I N 0.770 121.543 120.570 0.339 0.000 2.406 145 I HA 0.507 4.677 4.170 -0.000 0.000 0.290 145 I C 0.069 176.242 176.117 0.094 0.000 0.999 145 I CA -0.555 60.730 61.300 -0.025 0.000 1.124 145 I CB 1.954 39.915 38.000 -0.064 0.000 1.289 145 I HN 0.779 nan 8.210 nan 0.000 0.441 146 G N 6.756 115.562 108.800 0.011 0.000 2.571 146 G HA2 0.627 4.587 3.960 -0.000 0.000 0.304 146 G HA3 0.627 4.587 3.960 -0.000 0.000 0.304 146 G C -0.957 173.959 174.900 0.027 0.000 1.314 146 G CA -0.441 44.724 45.100 0.108 0.000 0.975 146 G HN 0.309 nan 8.290 nan 0.000 0.485 147 I N 2.278 122.883 120.570 0.058 0.000 2.297 147 I HA 0.258 4.428 4.170 -0.000 0.000 0.291 147 I C -0.797 175.365 176.117 0.076 0.000 1.033 147 I CA -0.859 60.479 61.300 0.064 0.000 1.253 147 I CB 0.935 38.979 38.000 0.074 0.000 1.396 147 I HN 0.272 nan 8.210 nan 0.000 0.476 148 D N 6.179 126.634 120.400 0.092 0.000 2.193 148 D HA 0.418 5.058 4.640 -0.000 0.000 0.244 148 D C -0.270 176.098 176.300 0.115 0.000 1.064 148 D CA -0.182 53.877 54.000 0.100 0.000 0.845 148 D CB 2.692 43.590 40.800 0.164 0.000 1.148 148 D HN 0.095 nan 8.370 nan 0.000 0.464 149 V N 3.185 123.144 119.914 0.075 0.000 2.357 149 V HA 0.232 4.352 4.120 -0.000 0.000 0.281 149 V C 0.491 176.625 176.094 0.066 0.000 1.015 149 V CA -0.768 61.580 62.300 0.080 0.000 0.827 149 V CB 0.381 32.236 31.823 0.052 0.000 1.018 149 V HN 0.721 nan 8.190 nan 0.000 0.432 150 N N 1.620 120.412 118.700 0.154 0.000 2.815 150 N HA -0.193 4.547 4.740 -0.000 0.000 0.247 150 N C 0.156 175.659 175.510 -0.012 0.000 1.030 150 N CA 1.200 54.352 53.050 0.170 0.000 0.881 150 N CB -0.325 38.208 38.487 0.076 0.000 1.134 150 N HN 0.716 nan 8.380 nan 0.000 0.582 151 S N -1.112 114.410 115.700 -0.296 0.000 2.537 151 S HA 0.452 4.922 4.470 -0.000 0.000 0.271 151 S C 0.103 174.122 174.600 -0.968 0.000 1.148 151 S CA -0.776 56.952 58.200 -0.787 0.000 0.868 151 S CB 1.455 64.418 63.200 -0.394 0.000 1.115 151 S HN 0.157 nan 8.310 nan 0.000 0.461 152 I N 2.987 122.791 120.570 -1.277 0.000 3.001 152 I HA 0.256 4.425 4.170 -0.000 0.000 0.268 152 I C 0.946 176.706 176.117 -0.595 0.000 1.267 152 I CA 0.990 61.760 61.300 -0.883 0.000 1.472 152 I CB -0.305 37.040 38.000 -1.092 0.000 1.089 152 I HN 0.603 nan 8.210 nan 0.000 0.468 153 K N 1.252 121.358 120.400 -0.489 0.000 2.231 153 K HA 0.224 4.544 4.320 -0.000 0.000 0.275 153 K C -0.086 176.464 176.600 -0.084 0.000 1.105 153 K CA -0.194 55.988 56.287 -0.175 0.000 0.931 153 K CB 0.281 32.718 32.500 -0.104 0.000 1.296 153 K HN 0.141 nan 8.250 nan 0.000 0.446 154 S N 4.101 119.806 115.700 0.008 0.000 2.558 154 S HA -0.044 4.426 4.470 -0.000 0.000 0.291 154 S C 1.552 176.167 174.600 0.025 0.000 1.306 154 S CA -0.323 57.901 58.200 0.040 0.000 1.056 154 S CB 0.291 63.553 63.200 0.105 0.000 0.836 154 S HN 0.732 nan 8.310 nan 0.000 0.504 155 I N -1.250 119.337 120.570 0.029 0.000 2.928 155 I HA 0.285 4.455 4.170 -0.000 0.000 0.266 155 I C 0.632 176.772 176.117 0.038 0.000 1.234 155 I CA 0.748 62.064 61.300 0.026 0.000 1.483 155 I CB -0.023 37.994 38.000 0.028 0.000 1.097 155 I HN 0.403 nan 8.210 nan 0.000 0.455 156 K N 1.314 121.746 120.400 0.053 0.000 2.570 156 K HA 0.380 4.700 4.320 -0.000 0.000 0.256 156 K C -0.867 175.787 176.600 0.089 0.000 0.939 156 K CA -0.279 56.047 56.287 0.064 0.000 0.833 156 K CB 1.780 34.316 32.500 0.061 0.000 1.318 156 K HN 0.282 nan 8.250 nan 0.000 0.433 157 T N -1.089 113.531 114.554 0.110 0.000 2.864 157 T HA 0.773 5.123 4.350 -0.000 0.000 0.289 157 T C -1.163 173.665 174.700 0.214 0.000 1.082 157 T CA -0.794 61.411 62.100 0.174 0.000 1.009 157 T CB 1.824 70.783 68.868 0.153 0.000 1.234 157 T HN 0.341 nan 8.240 nan 0.000 0.526 158 V N 0.077 120.170 119.914 0.299 0.000 3.077 158 V HA 0.591 4.711 4.120 -0.000 0.000 0.299 158 V C -0.965 175.335 176.094 0.344 0.000 1.276 158 V CA -1.156 61.294 62.300 0.250 0.000 0.993 158 V CB 2.164 34.086 31.823 0.164 0.000 1.076 158 V HN 1.250 nan 8.190 nan 0.000 0.434 159 K N 4.334 124.789 120.400 0.091 0.000 2.451 159 K HA 0.098 4.418 4.320 -0.000 0.000 0.280 159 K C -1.132 175.655 176.600 0.311 0.000 1.020 159 K CA -0.113 56.177 56.287 0.005 0.000 1.008 159 K CB 0.409 32.614 32.500 -0.491 0.000 0.917 159 K HN 0.639 nan 8.250 nan 0.000 0.478 160 W N 6.255 127.703 121.300 0.247 0.000 2.294 160 W HA 0.238 4.897 4.660 -0.000 0.000 0.314 160 W C -0.987 175.719 176.519 0.312 0.000 1.044 160 W CA -1.225 56.305 57.345 0.308 0.000 1.284 160 W CB 0.703 30.397 29.460 0.389 0.000 1.231 160 W HN 0.602 nan 8.180 nan 0.000 0.419 161 D N 6.112 126.714 120.400 0.336 0.000 2.801 161 D HA -0.078 4.562 4.640 -0.000 0.000 0.232 161 D C 0.072 176.344 176.300 -0.046 0.000 1.128 161 D CA -0.031 54.033 54.000 0.106 0.000 1.003 161 D CB -0.508 40.363 40.800 0.119 0.000 1.110 161 D HN 0.468 nan 8.370 nan 0.000 0.477 162 W N 2.582 123.492 121.300 -0.650 0.000 2.343 162 W HA -0.063 4.597 4.660 -0.000 0.000 0.337 162 W C -0.101 176.128 176.519 -0.483 0.000 1.320 162 W CA -0.180 56.681 57.345 -0.807 0.000 1.290 162 W CB 0.528 29.233 29.460 -1.258 0.000 1.206 162 W HN -0.043 nan 8.180 nan 0.000 0.565 163 R N 5.890 125.639 120.500 -1.252 0.000 2.360 163 R HA 0.124 4.464 4.340 -0.000 0.000 0.318 163 R C -0.697 174.723 176.300 -1.466 0.000 0.950 163 R CA -1.220 54.095 56.100 -1.310 0.000 0.837 163 R CB 0.918 30.459 30.300 -1.266 0.000 1.165 163 R HN 0.696 nan 8.270 nan 0.000 0.458 164 N N 0.454 118.207 118.700 -1.578 0.000 2.411 164 N HA 0.027 4.767 4.740 -0.000 0.000 0.265 164 N C 1.082 176.349 175.510 -0.404 0.000 1.266 164 N CA 1.312 53.756 53.050 -1.010 0.000 0.889 164 N CB 0.382 38.457 38.487 -0.687 0.000 1.069 164 N HN 0.777 nan 8.380 nan 0.000 0.476 165 G N 1.724 110.441 108.800 -0.138 0.000 2.220 165 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.269 165 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.269 165 G C -0.118 174.751 174.900 -0.053 0.000 0.977 165 G CA 0.174 45.245 45.100 -0.047 0.000 0.634 165 G HN 0.589 nan 8.290 nan 0.000 0.539 166 E N 0.020 120.151 120.200 -0.115 0.000 2.313 166 E HA 0.502 4.852 4.350 -0.000 0.000 0.272 166 E C 0.520 177.179 176.600 0.098 0.000 1.038 166 E CA -0.626 55.750 56.400 -0.040 0.000 0.863 166 E CB 1.791 31.394 29.700 -0.162 0.000 1.060 166 E HN 0.142 nan 8.360 nan 0.000 0.402 167 V N 1.714 121.678 119.914 0.083 0.000 2.488 167 V HA 0.334 4.454 4.120 -0.000 0.000 0.277 167 V C 0.266 176.323 176.094 -0.062 0.000 1.046 167 V CA -0.346 61.959 62.300 0.009 0.000 0.986 167 V CB 0.903 32.732 31.823 0.009 0.000 0.989 167 V HN 0.693 nan 8.190 nan 0.000 0.475 168 A N 4.307 126.894 122.820 -0.387 0.000 2.318 168 A HA 0.685 5.005 4.320 -0.000 0.000 0.324 168 A C -0.647 176.666 177.584 -0.451 0.000 1.170 168 A CA -0.712 50.882 52.037 -0.739 0.000 0.810 168 A CB 0.664 18.914 19.000 -1.249 0.000 1.198 168 A HN 0.749 nan 8.150 nan 0.000 0.484 169 D N 1.451 121.650 120.400 -0.335 0.000 2.233 169 D HA 0.510 5.150 4.640 -0.000 0.000 0.240 169 D C -0.593 175.555 176.300 -0.254 0.000 1.074 169 D CA 0.120 53.993 54.000 -0.212 0.000 0.838 169 D CB 1.825 42.546 40.800 -0.131 0.000 1.124 169 D HN 0.172 nan 8.370 nan 0.000 0.475 170 V N 2.019 121.719 119.914 -0.356 0.000 2.680 170 V HA 0.525 4.645 4.120 -0.000 0.000 0.309 170 V C -0.131 175.736 176.094 -0.378 0.000 1.052 170 V CA -0.830 61.213 62.300 -0.429 0.000 0.908 170 V CB 2.418 33.773 31.823 -0.780 0.000 1.001 170 V HN 0.255 nan 8.190 nan 0.000 0.431 171 V N 5.511 125.310 119.914 -0.192 0.000 2.525 171 V HA 0.542 4.662 4.120 -0.000 0.000 0.299 171 V C -0.590 175.480 176.094 -0.041 0.000 1.034 171 V CA -0.270 61.974 62.300 -0.093 0.000 0.863 171 V CB 1.780 33.570 31.823 -0.054 0.000 0.999 171 V HN 0.700 nan 8.190 nan 0.000 0.423 172 I N 4.533 125.103 120.570 -0.001 0.000 2.433 172 I HA 0.664 4.834 4.170 -0.000 0.000 0.292 172 I C 0.014 176.136 176.117 0.009 0.000 1.001 172 I CA -0.301 61.025 61.300 0.044 0.000 1.119 172 I CB 2.461 40.532 38.000 0.118 0.000 1.289 172 I HN 0.725 nan 8.210 nan 0.000 0.438 173 T N 2.167 116.687 114.554 -0.056 0.000 2.893 173 T HA 0.516 4.866 4.350 -0.000 0.000 0.293 173 T C -1.220 173.327 174.700 -0.254 0.000 1.027 173 T CA -0.775 61.221 62.100 -0.173 0.000 0.988 173 T CB 1.764 70.554 68.868 -0.131 0.000 1.043 173 T HN 0.409 nan 8.240 nan 0.000 0.461 174 Y N 2.233 122.137 120.300 -0.659 0.000 2.338 174 Y HA 0.588 5.138 4.550 -0.000 0.000 0.333 174 Y C -0.467 175.202 175.900 -0.385 0.000 0.968 174 Y CA -1.169 56.566 58.100 -0.608 0.000 1.123 174 Y CB 1.542 39.354 38.460 -1.081 0.000 1.165 174 Y HN 0.730 nan 8.280 nan 0.000 0.452 175 R N 5.242 125.246 120.500 -0.827 0.000 2.272 175 R HA 0.523 4.862 4.340 -0.000 0.000 0.323 175 R C 0.777 176.644 176.300 -0.721 0.000 1.002 175 R CA 0.037 55.797 56.100 -0.565 0.000 0.900 175 R CB 1.392 31.486 30.300 -0.344 0.000 1.151 175 R HN 0.911 nan 8.270 nan 0.000 0.507 176 A N 6.150 128.680 122.820 -0.483 0.000 1.884 176 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 176 A C -0.312 177.166 177.584 -0.175 0.000 1.197 176 A CA 1.378 53.277 52.037 -0.230 0.000 0.637 176 A CB -1.202 17.821 19.000 0.038 0.000 0.827 176 A HN 0.543 nan 8.150 nan 0.000 0.450 177 P HA -0.162 nan 4.420 nan 0.000 0.216 177 P C 1.190 178.423 177.300 -0.113 0.000 1.150 177 P CA 2.251 65.291 63.100 -0.100 0.000 0.843 177 P CB -0.514 31.135 31.700 -0.085 0.000 0.787 178 T N -5.134 109.321 114.554 -0.165 0.000 3.054 178 T HA 0.246 4.596 4.350 -0.000 0.000 0.255 178 T C 0.715 175.319 174.700 -0.160 0.000 1.035 178 T CA -0.445 61.571 62.100 -0.140 0.000 0.941 178 T CB -0.570 68.221 68.868 -0.128 0.000 1.026 178 T HN 0.054 nan 8.240 nan 0.000 0.533 179 K N 0.710 120.967 120.400 -0.238 0.000 3.016 179 K HA -0.151 4.169 4.320 -0.000 0.000 0.262 179 K C -0.083 176.420 176.600 -0.161 0.000 1.043 179 K CA 0.588 56.769 56.287 -0.178 0.000 0.761 179 K CB -2.055 30.448 32.500 0.004 0.000 1.230 179 K HN 0.464 nan 8.250 nan 0.000 0.485 180 S N 0.949 116.453 115.700 -0.327 0.000 2.422 180 S HA 0.468 4.938 4.470 -0.000 0.000 0.298 180 S C -0.657 173.857 174.600 -0.144 0.000 1.118 180 S CA -0.946 57.149 58.200 -0.174 0.000 1.083 180 S CB 0.742 63.849 63.200 -0.155 0.000 0.971 180 S HN 0.299 nan 8.310 nan 0.000 0.478 181 L N 6.046 127.304 121.223 0.059 0.000 2.280 181 L HA 0.610 4.950 4.340 -0.000 0.000 0.287 181 L C -0.446 176.460 176.870 0.059 0.000 1.023 181 L CA 0.350 55.272 54.840 0.137 0.000 0.819 181 L CB 1.459 43.667 42.059 0.249 0.000 1.212 181 L HN 0.614 nan 8.230 nan 0.000 0.420 182 T N 4.415 118.982 114.554 0.022 0.000 2.824 182 T HA 0.613 4.963 4.350 -0.000 0.000 0.282 182 T C -0.781 173.939 174.700 0.033 0.000 0.993 182 T CA -0.436 61.674 62.100 0.017 0.000 0.967 182 T CB 1.661 70.520 68.868 -0.015 0.000 0.960 182 T HN 0.287 nan 8.240 nan 0.000 0.441 183 V N 2.200 122.141 119.914 0.046 0.000 2.417 183 V HA 0.445 4.564 4.120 -0.000 0.000 0.291 183 V C -0.208 175.915 176.094 0.049 0.000 1.024 183 V CA -0.786 61.550 62.300 0.060 0.000 0.861 183 V CB 1.497 33.359 31.823 0.066 0.000 0.985 183 V HN 1.057 nan 8.190 nan 0.000 0.436 184 C N 7.198 126.517 119.300 0.031 0.000 2.335 184 C HA 0.675 5.135 4.460 -0.000 0.000 0.318 184 C C -0.346 174.642 174.990 -0.002 0.000 1.150 184 C CA -0.572 58.454 59.018 0.014 0.000 1.466 184 C CB -0.414 27.319 27.740 -0.012 0.000 2.024 184 C HN 0.906 nan 8.230 nan 0.000 0.429 185 L N 6.125 127.366 121.223 0.030 0.000 2.329 185 L HA 0.894 5.234 4.340 -0.000 0.000 0.279 185 L C -0.151 176.697 176.870 -0.037 0.000 1.014 185 L CA 0.395 55.226 54.840 -0.015 0.000 0.814 185 L CB 1.769 43.864 42.059 0.061 0.000 1.257 185 L HN 0.746 nan 8.230 nan 0.000 0.424 186 S N 2.222 117.834 115.700 -0.147 0.000 2.556 186 S HA 0.530 5.000 4.470 -0.000 0.000 0.271 186 S C -1.487 172.971 174.600 -0.236 0.000 1.135 186 S CA -0.679 57.459 58.200 -0.102 0.000 0.858 186 S CB 1.270 64.449 63.200 -0.035 0.000 1.114 186 S HN 0.463 nan 8.310 nan 0.000 0.468 187 Y N 2.531 122.835 120.300 0.006 0.000 2.478 187 Y HA 0.419 4.969 4.550 -0.000 0.000 0.329 187 Y C -1.601 174.282 175.900 -0.028 0.000 0.967 187 Y CA -1.977 56.108 58.100 -0.025 0.000 1.255 187 Y CB 1.656 40.099 38.460 -0.028 0.000 1.103 187 Y HN 0.538 nan 8.280 nan 0.000 0.497 188 P HA -0.184 nan 4.420 nan 0.000 0.218 188 P C 1.128 178.457 177.300 0.048 0.000 1.146 188 P CA 1.486 64.614 63.100 0.046 0.000 0.813 188 P CB 0.409 32.120 31.700 0.019 0.000 0.778 189 S N 1.075 116.814 115.700 0.064 0.000 2.365 189 S HA -0.173 4.297 4.470 -0.000 0.000 0.225 189 S C 1.291 175.892 174.600 0.001 0.000 1.039 189 S CA 2.049 60.261 58.200 0.020 0.000 1.033 189 S CB -0.826 62.371 63.200 -0.003 0.000 0.887 189 S HN 0.424 nan 8.310 nan 0.000 0.447 190 D N -1.727 118.680 120.400 0.011 0.000 2.539 190 D HA 0.331 4.971 4.640 -0.000 0.000 0.232 190 D C 0.931 177.242 176.300 0.019 0.000 1.256 190 D CA 0.421 54.417 54.000 -0.007 0.000 0.810 190 D CB -0.338 40.431 40.800 -0.053 0.000 1.090 190 D HN 0.385 nan 8.370 nan 0.000 0.519 191 G N 0.105 108.937 108.800 0.053 0.000 2.148 191 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.254 191 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.254 191 G C 0.357 175.306 174.900 0.082 0.000 0.981 191 G CA 0.406 45.540 45.100 0.056 0.000 0.670 191 G HN 0.432 nan 8.290 nan 0.000 0.528 192 T N 1.465 116.095 114.554 0.127 0.000 2.888 192 T HA 0.512 4.862 4.350 -0.000 0.000 0.301 192 T C 0.333 175.162 174.700 0.217 0.000 1.001 192 T CA 0.974 63.175 62.100 0.167 0.000 1.147 192 T CB 1.180 70.159 68.868 0.186 0.000 0.931 192 T HN 0.458 nan 8.240 nan 0.000 0.541 193 S N 3.695 119.494 115.700 0.165 0.000 2.541 193 S HA 0.584 5.054 4.470 -0.000 0.000 0.280 193 S C -0.791 173.901 174.600 0.154 0.000 1.112 193 S CA -1.101 57.183 58.200 0.140 0.000 0.925 193 S CB 1.402 64.650 63.200 0.080 0.000 1.067 193 S HN 0.626 nan 8.310 nan 0.000 0.479 194 N N 1.454 120.255 118.700 0.168 0.000 2.225 194 N HA 0.652 5.392 4.740 -0.000 0.000 0.298 194 N C -1.308 174.277 175.510 0.125 0.000 1.076 194 N CA -0.462 52.694 53.050 0.177 0.000 0.792 194 N CB 2.392 41.052 38.487 0.288 0.000 1.498 194 N HN 0.677 nan 8.380 nan 0.000 0.474 195 I N 0.984 121.615 120.570 0.102 0.000 2.894 195 I HA 0.608 4.778 4.170 -0.000 0.000 0.302 195 I C -1.736 174.423 176.117 0.071 0.000 1.188 195 I CA -0.902 60.442 61.300 0.074 0.000 1.014 195 I CB 2.178 40.207 38.000 0.049 0.000 1.242 195 I HN 0.471 nan 8.210 nan 0.000 0.430 196 I N 4.411 125.017 120.570 0.060 0.000 2.787 196 I HA 0.561 4.731 4.170 -0.000 0.000 0.294 196 I C -1.506 174.639 176.117 0.046 0.000 1.365 196 I CA 0.277 61.612 61.300 0.058 0.000 1.029 196 I CB 2.451 40.492 38.000 0.068 0.000 1.313 196 I HN 0.558 nan 8.210 nan 0.000 0.431 197 T N 5.777 120.356 114.554 0.042 0.000 2.912 197 T HA 0.981 5.331 4.350 -0.000 0.000 0.299 197 T C -1.080 173.644 174.700 0.040 0.000 1.052 197 T CA -0.383 61.738 62.100 0.034 0.000 0.996 197 T CB 1.692 70.569 68.868 0.016 0.000 1.070 197 T HN 0.892 nan 8.240 nan 0.000 0.465 198 A N 1.426 124.276 122.820 0.049 0.000 2.594 198 A HA 0.836 5.156 4.320 -0.000 0.000 0.291 198 A C -0.662 176.959 177.584 0.062 0.000 1.105 198 A CA -0.768 51.301 52.037 0.054 0.000 0.694 198 A CB 1.650 20.689 19.000 0.065 0.000 1.291 198 A HN 0.615 nan 8.150 nan 0.000 0.410 199 S N -0.171 115.562 115.700 0.055 0.000 2.480 199 S HA 0.634 5.104 4.470 -0.000 0.000 0.286 199 S C -0.723 173.932 174.600 0.092 0.000 1.180 199 S CA -0.315 57.922 58.200 0.062 0.000 1.075 199 S CB 0.822 64.041 63.200 0.032 0.000 0.996 199 S HN 0.830 nan 8.310 nan 0.000 0.487 200 V N 3.254 123.262 119.914 0.156 0.000 2.733 200 V HA 0.329 4.449 4.120 -0.000 0.000 0.306 200 V C -1.004 175.201 176.094 0.185 0.000 1.084 200 V CA -0.949 61.441 62.300 0.150 0.000 0.905 200 V CB 2.229 34.142 31.823 0.151 0.000 1.010 200 V HN 0.754 nan 8.190 nan 0.000 0.424 201 D N 3.689 124.138 120.400 0.082 0.000 2.443 201 D HA 0.396 5.036 4.640 -0.000 0.000 0.221 201 D C 1.068 177.350 176.300 -0.030 0.000 1.097 201 D CA -0.214 53.815 54.000 0.048 0.000 0.865 201 D CB 1.224 42.014 40.800 -0.016 0.000 1.034 201 D HN 0.439 nan 8.370 nan 0.000 0.511 202 L N 3.125 124.321 121.223 -0.044 0.000 2.043 202 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 202 L C 2.408 179.147 176.870 -0.218 0.000 1.075 202 L CA 1.018 55.790 54.840 -0.114 0.000 0.752 202 L CB -0.316 41.669 42.059 -0.124 0.000 0.891 202 L HN 0.429 nan 8.230 nan 0.000 0.432 203 K N 0.398 120.539 120.400 -0.432 0.000 2.152 203 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 203 K C 2.016 178.233 176.600 -0.640 0.000 1.048 203 K CA 1.395 57.069 56.287 -1.020 0.000 0.933 203 K CB 0.001 31.939 32.500 -0.937 0.000 0.721 203 K HN 0.317 nan 8.250 nan 0.000 0.447 204 A N 0.121 122.754 122.820 -0.311 0.000 2.021 204 A HA 0.008 4.327 4.320 -0.000 0.000 0.216 204 A C 1.763 179.301 177.584 -0.075 0.000 1.163 204 A CA 0.790 52.727 52.037 -0.168 0.000 0.676 204 A CB -0.023 18.914 19.000 -0.105 0.000 0.818 204 A HN 0.227 nan 8.150 nan 0.000 0.453 205 I N -0.732 119.807 120.570 -0.052 0.000 2.729 205 I HA 0.174 4.344 4.170 -0.000 0.000 0.256 205 I C 0.670 176.827 176.117 0.065 0.000 1.115 205 I CA 0.581 61.889 61.300 0.013 0.000 1.446 205 I CB -0.076 37.935 38.000 0.019 0.000 1.176 205 I HN 0.117 nan 8.210 nan 0.000 0.446 206 L N 1.768 123.050 121.223 0.100 0.000 2.387 206 L HA 0.409 4.749 4.340 -0.000 0.000 0.266 206 L C -2.162 174.946 176.870 0.397 0.000 1.059 206 L CA -1.873 53.081 54.840 0.189 0.000 0.801 206 L CB 0.447 42.602 42.059 0.160 0.000 1.223 206 L HN -0.088 nan 8.230 nan 0.000 0.456 207 P HA 0.138 nan 4.420 nan 0.000 0.279 207 P C -0.165 177.145 177.300 0.017 0.000 1.282 207 P CA -0.401 62.840 63.100 0.236 0.000 0.788 207 P CB 0.916 32.684 31.700 0.113 0.000 1.139 208 E N -0.605 119.298 120.200 -0.494 0.000 2.077 208 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 208 E C -0.085 176.110 176.600 -0.676 0.000 0.989 208 E CA 1.451 57.243 56.400 -1.014 0.000 0.800 208 E CB -0.099 29.003 29.700 -0.997 0.000 0.746 208 E HN 0.461 nan 8.360 nan 0.000 0.452 209 W N 1.140 122.316 121.300 -0.206 0.000 2.376 209 W HA 0.336 4.996 4.660 -0.000 0.000 0.312 209 W C -0.289 176.184 176.519 -0.076 0.000 1.060 209 W CA -0.753 56.521 57.345 -0.118 0.000 1.221 209 W CB 1.145 30.539 29.460 -0.110 0.000 1.281 209 W HN -0.223 nan 8.180 nan 0.000 0.456 210 V N 0.105 120.087 119.914 0.114 0.000 3.126 210 V HA 0.805 4.925 4.120 -0.000 0.000 0.314 210 V C -0.406 175.692 176.094 0.007 0.000 1.138 210 V CA -1.105 61.218 62.300 0.038 0.000 1.034 210 V CB 1.859 33.664 31.823 -0.030 0.000 1.075 210 V HN 0.297 nan 8.190 nan 0.000 0.442 211 S N 0.747 116.408 115.700 -0.065 0.000 2.503 211 S HA 0.833 5.303 4.470 -0.000 0.000 0.301 211 S C -0.415 173.997 174.600 -0.314 0.000 1.087 211 S CA -0.357 57.768 58.200 -0.125 0.000 1.042 211 S CB 1.578 64.722 63.200 -0.094 0.000 1.043 211 S HN 1.581 nan 8.310 nan 0.000 0.489 212 V N 0.334 120.021 119.914 -0.378 0.000 2.815 212 V HA 1.115 5.234 4.120 -0.000 0.000 0.314 212 V C 0.251 175.938 176.094 -0.678 0.000 1.064 212 V CA -0.179 61.719 62.300 -0.670 0.000 0.952 212 V CB 1.051 32.513 31.823 -0.601 0.000 1.020 212 V HN 1.070 nan 8.190 nan 0.000 0.439 213 G N 1.837 109.837 108.800 -1.334 0.000 2.335 213 G HA2 0.547 4.506 3.960 -0.000 0.000 0.291 213 G HA3 0.547 4.506 3.960 -0.000 0.000 0.291 213 G C -1.978 172.027 174.900 -1.492 0.000 1.261 213 G CA -0.729 43.643 45.100 -1.213 0.000 0.871 213 G HN 0.754 nan 8.290 nan 0.000 0.491 214 F N 0.864 120.527 119.950 -0.478 0.000 2.561 214 F HA 0.818 5.345 4.527 -0.000 0.000 0.321 214 F C 0.679 176.536 175.800 0.096 0.000 1.065 214 F CA -0.341 57.530 58.000 -0.215 0.000 0.934 214 F CB 2.689 41.465 39.000 -0.374 0.000 1.215 214 F HN 0.692 nan 8.300 nan 0.000 0.471 215 S N 0.343 116.196 115.700 0.255 0.000 2.579 215 S HA 0.993 5.463 4.470 -0.000 0.000 0.272 215 S C -0.821 173.777 174.600 -0.005 0.000 1.141 215 S CA -0.531 57.723 58.200 0.090 0.000 0.843 215 S CB 2.041 65.177 63.200 -0.107 0.000 1.122 215 S HN 1.275 nan 8.310 nan 0.000 0.468 216 G N -0.905 107.892 108.800 -0.005 0.000 2.576 216 G HA2 0.749 4.709 3.960 -0.000 0.000 0.290 216 G HA3 0.749 4.709 3.960 -0.000 0.000 0.290 216 G C -0.646 174.238 174.900 -0.026 0.000 1.442 216 G CA -0.219 44.837 45.100 -0.073 0.000 0.792 216 G HN 1.461 nan 8.290 nan 0.000 0.491 217 G N -1.856 106.900 108.800 -0.072 0.000 2.692 217 G HA2 0.654 4.614 3.960 -0.000 0.000 0.291 217 G HA3 0.654 4.614 3.960 -0.000 0.000 0.291 217 G C -1.869 173.033 174.900 0.004 0.000 1.423 217 G CA -0.481 44.611 45.100 -0.014 0.000 0.843 217 G HN 1.263 nan 8.290 nan 0.000 0.486 218 V N 1.375 121.318 119.914 0.048 0.000 2.398 218 V HA 0.476 4.596 4.120 -0.000 0.000 0.282 218 V C 1.154 177.250 176.094 0.003 0.000 1.014 218 V CA 0.290 62.631 62.300 0.068 0.000 0.838 218 V CB 1.062 32.958 31.823 0.121 0.000 1.018 218 V HN 1.105 nan 8.190 nan 0.000 0.432 219 G N 3.315 112.071 108.800 -0.074 0.000 2.448 219 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.218 219 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.218 219 G C 0.560 175.369 174.900 -0.153 0.000 1.135 219 G CA 0.272 45.288 45.100 -0.139 0.000 0.784 219 G HN 0.605 nan 8.290 nan 0.000 0.543 220 N N -0.648 117.968 118.700 -0.141 0.000 2.480 220 N HA 0.402 5.142 4.740 -0.000 0.000 0.289 220 N C 1.081 176.581 175.510 -0.015 0.000 1.073 220 N CA -0.070 52.909 53.050 -0.117 0.000 0.885 220 N CB 1.617 39.977 38.487 -0.210 0.000 1.421 220 N HN -0.053 nan 8.380 nan 0.000 0.503 221 A N 3.090 125.923 122.820 0.021 0.000 2.076 221 A HA -0.102 4.218 4.320 -0.000 0.000 0.220 221 A C 1.974 179.604 177.584 0.078 0.000 1.160 221 A CA 1.910 53.996 52.037 0.081 0.000 0.653 221 A CB -0.376 18.646 19.000 0.036 0.000 0.801 221 A HN 0.749 nan 8.150 nan 0.000 0.455 222 A N -0.431 122.407 122.820 0.029 0.000 2.014 222 A HA -0.010 4.310 4.320 -0.000 0.000 0.218 222 A C 1.278 178.895 177.584 0.055 0.000 1.163 222 A CA 1.031 53.084 52.037 0.026 0.000 0.652 222 A CB -0.125 18.871 19.000 -0.005 0.000 0.808 222 A HN 0.574 nan 8.150 nan 0.000 0.449 223 E N -0.685 119.545 120.200 0.050 0.000 2.947 223 E HA 0.245 4.595 4.350 -0.000 0.000 0.229 223 E C -0.909 175.749 176.600 0.097 0.000 1.158 223 E CA -0.666 55.767 56.400 0.055 0.000 1.441 223 E CB 0.050 29.744 29.700 -0.010 0.000 1.414 223 E HN 0.518 nan 8.360 nan 0.000 0.432 224 F N 3.065 123.016 119.950 0.002 0.000 2.553 224 F HA 0.024 4.551 4.527 -0.000 0.000 0.356 224 F C 0.527 176.340 175.800 0.021 0.000 1.142 224 F CA 0.320 58.330 58.000 0.016 0.000 1.322 224 F CB 0.506 39.516 39.000 0.016 0.000 1.126 224 F HN 0.145 nan 8.300 nan 0.000 0.599 225 E N 2.064 121.669 120.200 -0.993 0.000 2.388 225 E HA 0.355 4.705 4.350 -0.000 0.000 0.280 225 E C -1.638 174.297 176.600 -1.110 0.000 1.019 225 E CA -1.003 54.944 56.400 -0.755 0.000 0.806 225 E CB 1.293 30.770 29.700 -0.371 0.000 1.246 225 E HN 0.586 nan 8.360 nan 0.000 0.443 226 T N -0.678 113.483 114.554 -0.656 0.000 2.902 226 T HA 0.408 4.758 4.350 -0.000 0.000 0.280 226 T C -0.184 174.176 174.700 -0.566 0.000 0.992 226 T CA -0.613 61.218 62.100 -0.449 0.000 1.015 226 T CB 0.793 69.605 68.868 -0.093 0.000 1.044 226 T HN 0.556 nan 8.240 nan 0.000 0.520 227 H N 1.075 120.157 119.070 0.021 0.000 2.538 227 H HA 0.303 4.859 4.556 -0.000 0.000 0.239 227 H C -1.264 174.086 175.328 0.035 0.000 1.401 227 H CA -0.661 55.427 56.048 0.066 0.000 1.499 227 H CB 0.367 30.145 29.762 0.026 0.000 1.624 227 H HN 0.622 nan 8.280 nan 0.000 0.524 228 D N 2.210 122.696 120.400 0.144 0.000 2.280 228 D HA 0.154 4.794 4.640 -0.000 0.000 0.236 228 D C 0.368 176.721 176.300 0.089 0.000 1.082 228 D CA -0.447 53.603 54.000 0.085 0.000 0.834 228 D CB 3.004 43.862 40.800 0.096 0.000 1.100 228 D HN 0.252 nan 8.370 nan 0.000 0.486 229 V N 1.949 121.827 119.914 -0.059 0.000 2.394 229 V HA 0.206 4.326 4.120 -0.000 0.000 0.282 229 V C 0.225 176.426 176.094 0.178 0.000 1.031 229 V CA -0.458 61.810 62.300 -0.054 0.000 0.881 229 V CB 1.233 32.694 31.823 -0.603 0.000 0.982 229 V HN 0.332 nan 8.190 nan 0.000 0.451 230 L N 4.968 126.373 121.223 0.302 0.000 2.249 230 L HA 0.352 4.692 4.340 -0.000 0.000 0.207 230 L C 1.213 178.365 176.870 0.470 0.000 1.090 230 L CA 1.505 56.563 54.840 0.364 0.000 0.802 230 L CB -0.547 41.653 42.059 0.234 0.000 0.947 230 L HN 1.081 nan 8.230 nan 0.000 0.453 231 S N -3.374 112.624 115.700 0.497 0.000 2.588 231 S HA 0.566 5.036 4.470 -0.000 0.000 0.269 231 S C -1.971 173.041 174.600 0.687 0.000 1.157 231 S CA -0.797 57.656 58.200 0.422 0.000 0.824 231 S CB 1.986 65.352 63.200 0.276 0.000 1.126 231 S HN 0.079 nan 8.310 nan 0.000 0.464 232 W N 1.616 123.178 121.300 0.436 0.000 3.615 232 W HA 0.631 5.291 4.660 -0.000 0.000 0.319 232 W C -2.714 174.035 176.519 0.383 0.000 1.172 232 W CA -1.319 56.374 57.345 0.580 0.000 1.240 232 W CB 1.081 31.075 29.460 0.890 0.000 1.313 232 W HN 0.869 nan 8.180 nan 0.000 0.487 233 Y N 7.610 128.077 120.300 0.278 0.000 2.409 233 Y HA 0.743 5.293 4.550 -0.000 0.000 0.343 233 Y C -1.999 173.713 175.900 -0.313 0.000 0.973 233 Y CA -1.743 56.253 58.100 -0.173 0.000 1.064 233 Y CB 1.389 39.813 38.460 -0.060 0.000 1.207 233 Y HN 0.281 nan 8.280 nan 0.000 0.452 234 F N 4.274 123.145 119.950 -1.798 0.000 2.608 234 F HA 0.639 5.166 4.527 -0.000 0.000 0.309 234 F C -1.448 173.465 175.800 -1.479 0.000 1.103 234 F CA -0.252 56.835 58.000 -1.521 0.000 0.954 234 F CB 2.179 40.151 39.000 -1.712 0.000 1.267 234 F HN 0.561 nan 8.300 nan 0.000 0.444 235 T N 3.346 116.914 114.554 -1.643 0.000 3.105 235 T HA 0.620 4.970 4.350 -0.000 0.000 0.321 235 T C -1.617 172.553 174.700 -0.883 0.000 1.135 235 T CA -0.184 61.318 62.100 -0.996 0.000 1.053 235 T CB 0.977 69.492 68.868 -0.587 0.000 1.133 235 T HN 1.037 nan 8.240 nan 0.000 0.463 236 S N 3.896 119.325 115.700 -0.452 0.000 2.599 236 S HA 0.772 5.242 4.470 -0.000 0.000 0.287 236 S C -1.197 173.373 174.600 -0.049 0.000 1.105 236 S CA -0.805 57.299 58.200 -0.160 0.000 0.899 236 S CB 2.100 65.326 63.200 0.042 0.000 1.100 236 S HN 0.856 nan 8.310 nan 0.000 0.482 237 N N 1.296 120.003 118.700 0.012 0.000 2.537 237 N HA 0.204 4.944 4.740 -0.000 0.000 0.281 237 N C -1.872 173.660 175.510 0.036 0.000 1.097 237 N CA -0.401 52.656 53.050 0.011 0.000 0.964 237 N CB 1.440 39.920 38.487 -0.012 0.000 1.588 237 N HN 0.732 nan 8.380 nan 0.000 0.511 238 L N 2.819 124.059 121.223 0.028 0.000 2.325 238 L HA 0.469 4.808 4.340 -0.000 0.000 0.284 238 L C 0.585 177.473 176.870 0.029 0.000 1.089 238 L CA 0.647 55.508 54.840 0.034 0.000 0.836 238 L CB 0.500 42.566 42.059 0.012 0.000 1.184 238 L HN 0.879 nan 8.230 nan 0.000 0.444 239 E N 0.000 120.222 120.200 0.036 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