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_D 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 0.000 174.601 174.600 0.002 0.000 1.055 3 S CA 0.000 58.202 58.200 0.003 0.000 1.107 3 S CB 0.000 63.204 63.200 0.007 0.000 0.593 4 D N 1.439 121.836 120.400 -0.004 0.000 2.382 4 D HA 0.267 4.907 4.640 0.000 0.000 0.240 4 D C 0.407 176.708 176.300 0.001 0.000 1.146 4 D CA -0.209 53.785 54.000 -0.010 0.000 0.897 4 D CB 0.674 41.455 40.800 -0.032 0.000 1.197 4 D HN 0.517 nan 8.370 nan 0.000 0.432 5 D N -0.140 120.264 120.400 0.006 0.000 2.092 5 D HA -0.069 4.571 4.640 0.000 0.000 0.193 5 D C 0.618 176.942 176.300 0.041 0.000 0.994 5 D CA 1.080 55.097 54.000 0.028 0.000 0.828 5 D CB 0.087 40.906 40.800 0.030 0.000 0.963 5 D HN 0.157 nan 8.370 nan 0.000 0.450 6 L N -1.383 119.853 121.223 0.021 0.000 2.434 6 L HA 0.526 4.866 4.340 0.000 0.000 0.260 6 L C -1.498 175.322 176.870 -0.083 0.000 0.983 6 L CA -0.479 54.379 54.840 0.029 0.000 0.820 6 L CB 2.539 44.668 42.059 0.117 0.000 1.361 6 L HN -0.185 nan 8.230 nan 0.000 0.410 7 S N 3.256 118.891 115.700 -0.107 0.000 2.599 7 S HA 0.698 5.168 4.470 0.000 0.000 0.269 7 S C -1.507 172.962 174.600 -0.219 0.000 1.135 7 S CA -0.502 57.538 58.200 -0.267 0.000 1.027 7 S CB 0.214 63.330 63.200 -0.140 0.000 1.129 7 S HN 0.657 nan 8.310 nan 0.000 0.458 8 F N 2.532 122.209 119.950 -0.454 0.000 2.588 8 F HA 0.892 5.419 4.527 0.000 0.000 0.314 8 F C -0.749 174.681 175.800 -0.616 0.000 1.069 8 F CA -1.062 56.600 58.000 -0.562 0.000 0.931 8 F CB 1.291 39.799 39.000 -0.821 0.000 1.260 8 F HN 0.507 nan 8.300 nan 0.000 0.465 9 N N 1.230 119.761 118.700 -0.281 0.000 2.397 9 N HA 0.579 5.319 4.740 0.000 0.000 0.291 9 N C -2.379 172.986 175.510 -0.242 0.000 1.065 9 N CA -0.460 52.490 53.050 -0.167 0.000 0.884 9 N CB 1.323 39.883 38.487 0.121 0.000 1.551 9 N HN 0.535 nan 8.380 nan 0.000 0.487 10 F N 1.880 121.901 119.950 0.119 0.000 2.382 10 F HA 0.367 4.894 4.527 0.000 0.000 0.361 10 F C 0.852 176.597 175.800 -0.092 0.000 1.109 10 F CA -1.038 56.923 58.000 -0.065 0.000 1.031 10 F CB 1.579 40.420 39.000 -0.264 0.000 1.234 10 F HN 0.494 nan 8.300 nan 0.000 0.445 11 D N 1.535 122.002 120.400 0.110 0.000 2.317 11 D HA -0.042 4.598 4.640 0.000 0.000 0.211 11 D C 0.733 177.048 176.300 0.026 0.000 0.966 11 D CA 1.140 55.183 54.000 0.072 0.000 0.876 11 D CB 0.702 41.540 40.800 0.064 0.000 0.927 11 D HN 0.441 nan 8.370 nan 0.000 0.519 12 K N -0.912 119.447 120.400 -0.068 0.000 2.607 12 K HA 0.292 4.612 4.320 0.000 0.000 0.287 12 K C -1.731 174.708 176.600 -0.269 0.000 0.996 12 K CA -0.584 55.658 56.287 -0.076 0.000 0.876 12 K CB 1.098 33.624 32.500 0.045 0.000 1.496 12 K HN -0.292 nan 8.250 nan 0.000 0.415 13 F N 0.742 120.763 119.950 0.119 0.000 2.541 13 F HA 0.562 5.089 4.527 0.000 0.000 0.331 13 F C -0.069 175.764 175.800 0.055 0.000 1.057 13 F CA -0.741 57.294 58.000 0.058 0.000 0.975 13 F CB 1.945 40.989 39.000 0.073 0.000 1.246 13 F HN 0.191 nan 8.300 nan 0.000 0.484 14 V N -0.411 119.641 119.914 0.231 0.000 2.735 14 V HA 0.627 4.747 4.120 0.000 0.000 0.310 14 V C -2.773 173.395 176.094 0.124 0.000 1.061 14 V CA -2.852 59.533 62.300 0.141 0.000 0.913 14 V CB 1.481 33.361 31.823 0.094 0.000 1.005 14 V HN 0.518 nan 8.190 nan 0.000 0.428 15 P HA 0.041 nan 4.420 nan 0.000 0.262 15 P C -0.169 177.134 177.300 0.006 0.000 1.182 15 P CA 0.726 63.830 63.100 0.006 0.000 0.761 15 P CB -0.168 31.528 31.700 -0.006 0.000 0.795 16 N N -0.251 118.417 118.700 -0.053 0.000 2.681 16 N HA -0.213 4.527 4.740 0.000 0.000 0.259 16 N C -0.118 175.471 175.510 0.131 0.000 1.066 16 N CA 0.457 53.511 53.050 0.007 0.000 0.717 16 N CB -1.223 37.257 38.487 -0.013 0.000 0.885 16 N HN 0.606 nan 8.380 nan 0.000 0.547 17 Q N 0.786 120.742 119.800 0.261 0.000 2.296 17 Q HA 0.140 4.480 4.340 0.000 0.000 0.263 17 Q C 0.710 176.809 176.000 0.165 0.000 1.026 17 Q CA -0.322 55.599 55.803 0.197 0.000 0.912 17 Q CB 0.706 29.568 28.738 0.207 0.000 1.198 17 Q HN 0.164 nan 8.270 nan 0.000 0.407 18 K N 1.781 122.228 120.400 0.079 0.000 2.362 18 K HA -0.106 4.214 4.320 0.000 0.000 0.200 18 K C 0.679 177.257 176.600 -0.038 0.000 1.046 18 K CA 0.942 57.248 56.287 0.032 0.000 0.952 18 K CB 0.130 32.641 32.500 0.019 0.000 0.753 18 K HN 0.639 nan 8.250 nan 0.000 0.466 19 N N -0.077 118.590 118.700 -0.055 0.000 2.251 19 N HA 0.016 4.756 4.740 0.000 0.000 0.217 19 N C -0.530 174.857 175.510 -0.206 0.000 1.124 19 N CA 0.065 53.031 53.050 -0.140 0.000 0.843 19 N CB 0.356 38.825 38.487 -0.029 0.000 1.024 19 N HN -0.087 nan 8.380 nan 0.000 0.501 20 I N 1.196 121.632 120.570 -0.223 0.000 2.498 20 I HA 0.390 4.560 4.170 0.000 0.000 0.290 20 I C -0.297 175.486 176.117 -0.557 0.000 1.032 20 I CA -0.964 60.105 61.300 -0.385 0.000 1.073 20 I CB 2.022 39.689 38.000 -0.555 0.000 1.251 20 I HN -0.052 nan 8.210 nan 0.000 0.426 21 I N 6.034 126.328 120.570 -0.459 0.000 2.304 21 I HA 0.253 4.423 4.170 0.000 0.000 0.291 21 I C -0.652 175.234 176.117 -0.385 0.000 1.018 21 I CA -0.407 60.701 61.300 -0.320 0.000 1.260 21 I CB 0.571 38.467 38.000 -0.174 0.000 1.390 21 I HN 0.255 nan 8.210 nan 0.000 0.475 22 F N 5.207 125.149 119.950 -0.013 0.000 2.411 22 F HA 0.413 4.940 4.527 0.000 0.000 0.350 22 F C 0.454 176.251 175.800 -0.005 0.000 1.114 22 F CA -0.371 57.624 58.000 -0.009 0.000 1.135 22 F CB 0.803 39.794 39.000 -0.016 0.000 1.120 22 F HN 0.387 nan 8.300 nan 0.000 0.495 23 Q N 1.716 121.609 119.800 0.153 0.000 2.365 23 Q HA 0.616 4.956 4.340 0.000 0.000 0.269 23 Q C 0.514 176.565 176.000 0.085 0.000 1.061 23 Q CA -0.535 55.322 55.803 0.089 0.000 0.816 23 Q CB 2.479 31.245 28.738 0.046 0.000 1.325 23 Q HN 0.907 nan 8.270 nan 0.000 0.446 24 G N 2.358 111.192 108.800 0.057 0.000 2.556 24 G HA2 -0.304 3.656 3.960 0.000 0.000 0.283 24 G HA3 -0.304 3.656 3.960 0.000 0.000 0.283 24 G C -0.073 174.858 174.900 0.052 0.000 1.177 24 G CA 0.296 45.422 45.100 0.045 0.000 0.978 24 G HN 0.728 nan 8.290 nan 0.000 0.554 25 D N 1.980 122.412 120.400 0.053 0.000 2.339 25 D HA 0.442 5.082 4.640 0.000 0.000 0.217 25 D C 1.454 177.787 176.300 0.054 0.000 1.050 25 D CA 0.895 54.924 54.000 0.048 0.000 0.856 25 D CB -0.126 40.707 40.800 0.055 0.000 0.922 25 D HN 0.863 nan 8.370 nan 0.000 0.518 26 A N 0.993 123.870 122.820 0.095 0.000 2.498 26 A HA 0.439 4.759 4.320 0.000 0.000 0.239 26 A C 0.740 178.365 177.584 0.067 0.000 1.068 26 A CA 0.120 52.241 52.037 0.141 0.000 0.766 26 A CB 0.256 19.399 19.000 0.240 0.000 1.003 26 A HN 0.187 nan 8.150 nan 0.000 0.497 27 S N -0.011 115.665 115.700 -0.041 0.000 2.636 27 S HA 0.544 5.014 4.470 0.000 0.000 0.266 27 S C -1.065 173.409 174.600 -0.211 0.000 1.147 27 S CA -0.066 57.899 58.200 -0.391 0.000 0.815 27 S CB 0.919 63.939 63.200 -0.299 0.000 1.119 27 S HN 2.103 nan 8.310 nan 0.000 0.470 28 V N 2.120 121.874 119.914 -0.267 0.000 2.487 28 V HA 0.789 4.909 4.120 0.000 0.000 0.298 28 V C 0.270 176.335 176.094 -0.048 0.000 1.028 28 V CA 0.293 62.545 62.300 -0.079 0.000 0.860 28 V CB 1.202 33.048 31.823 0.038 0.000 0.991 28 V HN 1.560 nan 8.190 nan 0.000 0.427 29 S N 3.911 119.611 115.700 0.000 0.000 2.617 29 S HA 0.119 4.589 4.470 0.000 0.000 0.259 29 S C 1.399 176.019 174.600 0.033 0.000 1.301 29 S CA 0.342 58.550 58.200 0.014 0.000 0.984 29 S CB 0.937 64.158 63.200 0.034 0.000 0.954 29 S HN 1.371 nan 8.310 nan 0.000 0.572 30 T N -2.425 112.146 114.554 0.028 0.000 3.007 30 T HA -0.058 4.292 4.350 0.000 0.000 0.270 30 T C 1.508 176.238 174.700 0.051 0.000 1.107 30 T CA 1.157 63.277 62.100 0.034 0.000 1.118 30 T CB -1.370 67.512 68.868 0.024 0.000 0.889 30 T HN 0.855 nan 8.240 nan 0.000 0.506 31 T N -1.631 112.959 114.554 0.060 0.000 3.148 31 T HA 0.448 4.798 4.350 0.000 0.000 0.253 31 T C 1.765 176.524 174.700 0.099 0.000 1.134 31 T CA 0.206 62.348 62.100 0.071 0.000 1.051 31 T CB -0.490 68.418 68.868 0.067 0.000 0.959 31 T HN 0.843 nan 8.240 nan 0.000 0.525 32 G N 0.764 109.635 108.800 0.118 0.000 2.136 32 G HA2 -0.185 3.775 3.960 0.000 0.000 0.242 32 G HA3 -0.185 3.775 3.960 0.000 0.000 0.242 32 G C 0.085 175.148 174.900 0.273 0.000 0.989 32 G CA 0.113 45.320 45.100 0.179 0.000 0.682 32 G HN 1.407 nan 8.290 nan 0.000 0.522 33 V N -0.892 119.144 119.914 0.205 0.000 2.547 33 V HA 0.865 4.985 4.120 0.000 0.000 0.299 33 V C 0.370 176.501 176.094 0.062 0.000 1.040 33 V CA -1.236 61.190 62.300 0.211 0.000 0.913 33 V CB 1.816 33.730 31.823 0.151 0.000 0.992 33 V HN 0.973 nan 8.190 nan 0.000 0.449 34 L N 5.651 126.794 121.223 -0.133 0.000 2.342 34 L HA 0.453 4.793 4.340 0.000 0.000 0.285 34 L C 0.289 177.071 176.870 -0.148 0.000 1.095 34 L CA 0.557 55.190 54.840 -0.345 0.000 0.843 34 L CB 0.482 41.982 42.059 -0.932 0.000 1.201 34 L HN 0.839 nan 8.230 nan 0.000 0.445 35 Q N 4.295 124.063 119.800 -0.054 0.000 2.503 35 Q HA 0.131 4.471 4.340 0.000 0.000 0.227 35 Q C 1.234 177.250 176.000 0.027 0.000 1.109 35 Q CA -0.054 55.754 55.803 0.009 0.000 0.922 35 Q CB 1.349 30.109 28.738 0.037 0.000 1.249 35 Q HN 0.802 nan 8.270 nan 0.000 0.530 36 V N 0.131 120.059 119.914 0.024 0.000 2.759 36 V HA -0.052 4.068 4.120 0.000 0.000 0.256 36 V C 0.669 176.814 176.094 0.085 0.000 1.080 36 V CA 1.266 63.596 62.300 0.050 0.000 1.101 36 V CB 0.364 32.199 31.823 0.019 0.000 0.698 36 V HN 0.483 nan 8.190 nan 0.000 0.477 37 T N 1.007 115.636 114.554 0.124 0.000 2.829 37 T HA 0.359 4.709 4.350 0.000 0.000 0.280 37 T C -0.451 174.341 174.700 0.154 0.000 0.999 37 T CA -0.576 61.621 62.100 0.161 0.000 0.983 37 T CB 1.594 70.648 68.868 0.310 0.000 0.968 37 T HN 0.577 nan 8.240 nan 0.000 0.446 38 K N 2.657 123.151 120.400 0.158 0.000 2.412 38 K HA 0.335 4.655 4.320 0.000 0.000 0.281 38 K C -0.230 176.532 176.600 0.270 0.000 1.027 38 K CA -0.420 55.962 56.287 0.159 0.000 0.989 38 K CB 0.288 32.858 32.500 0.115 0.000 0.935 38 K HN 0.414 nan 8.250 nan 0.000 0.475 39 V N 1.928 121.972 119.914 0.218 0.000 2.304 39 V HA 0.532 4.652 4.120 0.000 0.000 0.278 39 V C -0.716 175.423 176.094 0.076 0.000 1.018 39 V CA -0.370 62.095 62.300 0.274 0.000 0.814 39 V CB 0.790 32.782 31.823 0.283 0.000 1.021 39 V HN 0.770 nan 8.190 nan 0.000 0.440 40 S N 3.111 118.789 115.700 -0.036 0.000 2.632 40 S HA 0.867 5.338 4.470 0.000 0.000 0.289 40 S C 1.011 175.533 174.600 -0.130 0.000 1.115 40 S CA -0.204 57.958 58.200 -0.064 0.000 0.889 40 S CB 1.798 64.977 63.200 -0.036 0.000 1.116 40 S HN 1.361 nan 8.310 nan 0.000 0.486 41 K N 0.538 120.887 120.400 -0.086 0.000 1.981 41 K HA -0.015 4.305 4.320 0.000 0.000 0.228 41 K C -1.750 174.778 176.600 -0.121 0.000 1.050 41 K CA 1.845 58.079 56.287 -0.088 0.000 1.001 41 K CB -2.811 29.656 32.500 -0.055 0.000 0.738 41 K HN 0.741 nan 8.250 nan 0.000 0.447 42 P HA 0.241 nan 4.420 nan 0.000 0.292 42 P C -0.335 176.879 177.300 -0.144 0.000 1.326 42 P CA -0.228 62.808 63.100 -0.107 0.000 0.787 42 P CB 1.005 32.665 31.700 -0.066 0.000 0.903 43 T N 0.572 114.984 114.554 -0.236 0.000 2.856 43 T HA 0.303 4.653 4.350 0.000 0.000 0.329 43 T C 0.253 174.892 174.700 -0.102 0.000 1.094 43 T CA 0.014 61.928 62.100 -0.309 0.000 1.112 43 T CB 0.335 68.870 68.868 -0.554 0.000 1.009 43 T HN 0.449 nan 8.240 nan 0.000 0.550 44 T N -0.227 114.326 114.554 -0.002 0.000 2.802 44 T HA 0.421 4.771 4.350 0.000 0.000 0.311 44 T C -0.418 174.346 174.700 0.106 0.000 1.405 44 T CA -0.659 61.468 62.100 0.045 0.000 1.016 44 T CB 1.457 70.338 68.868 0.022 0.000 1.352 44 T HN 0.869 nan 8.240 nan 0.000 0.498 45 T N 2.663 117.259 114.554 0.069 0.000 2.940 45 T HA 0.485 4.835 4.350 0.000 0.000 0.309 45 T C -0.264 174.481 174.700 0.075 0.000 1.056 45 T CA 0.317 62.456 62.100 0.065 0.000 1.137 45 T CB 0.474 69.361 68.868 0.032 0.000 0.976 45 T HN 0.673 nan 8.240 nan 0.000 0.547 46 S N 2.067 117.816 115.700 0.081 0.000 2.547 46 S HA 0.728 5.198 4.470 0.000 0.000 0.270 46 S C -1.711 172.925 174.600 0.061 0.000 1.150 46 S CA -0.835 57.413 58.200 0.080 0.000 0.850 46 S CB 0.822 64.097 63.200 0.123 0.000 1.118 46 S HN 0.589 nan 8.310 nan 0.000 0.461 47 I N 2.136 122.735 120.570 0.048 0.000 2.644 47 I HA 0.656 4.826 4.170 0.000 0.000 0.291 47 I C 0.029 176.169 176.117 0.038 0.000 1.180 47 I CA -0.580 60.740 61.300 0.033 0.000 1.040 47 I CB 2.344 40.351 38.000 0.011 0.000 1.255 47 I HN 0.807 nan 8.210 nan 0.000 0.422 48 G N 5.163 113.986 108.800 0.039 0.000 2.718 48 G HA2 0.760 4.720 3.960 0.000 0.000 0.295 48 G HA3 0.760 4.720 3.960 0.000 0.000 0.295 48 G C -1.628 173.306 174.900 0.057 0.000 1.421 48 G CA -0.719 44.414 45.100 0.055 0.000 0.902 48 G HN 0.499 nan 8.290 nan 0.000 0.501 49 R N -0.403 120.144 120.500 0.078 0.000 2.698 49 R HA 0.762 5.102 4.340 0.000 0.000 0.275 49 R C -1.168 175.187 176.300 0.092 0.000 1.001 49 R CA -0.969 55.196 56.100 0.108 0.000 0.896 49 R CB 2.657 33.021 30.300 0.106 0.000 1.218 49 R HN 0.825 nan 8.270 nan 0.000 0.462 50 A N 3.668 126.524 122.820 0.060 0.000 2.353 50 A HA 0.652 4.972 4.320 0.000 0.000 0.299 50 A C -0.880 176.640 177.584 -0.108 0.000 1.089 50 A CA -0.692 51.293 52.037 -0.087 0.000 0.736 50 A CB 0.931 19.872 19.000 -0.097 0.000 1.195 50 A HN 0.558 nan 8.150 nan 0.000 0.447 51 L N 1.352 122.488 121.223 -0.146 0.000 2.333 51 L HA 0.489 4.829 4.340 0.000 0.000 0.269 51 L C -0.400 176.460 176.870 -0.016 0.000 1.010 51 L CA -1.103 53.671 54.840 -0.111 0.000 0.818 51 L CB 1.436 43.414 42.059 -0.135 0.000 1.306 51 L HN 0.752 nan 8.230 nan 0.000 0.430 52 Y N 1.034 121.310 120.300 -0.039 0.000 2.442 52 Y HA 0.186 4.736 4.550 0.000 0.000 0.330 52 Y C 1.124 176.923 175.900 -0.168 0.000 1.129 52 Y CA 0.002 58.017 58.100 -0.142 0.000 1.365 52 Y CB 1.527 39.785 38.460 -0.337 0.000 1.233 52 Y HN 0.715 nan 8.280 nan 0.000 0.529 53 A N 5.138 127.515 122.820 -0.739 0.000 2.032 53 A HA 0.098 4.418 4.320 0.000 0.000 0.221 53 A C 1.115 178.384 177.584 -0.526 0.000 1.165 53 A CA 1.299 52.994 52.037 -0.569 0.000 0.645 53 A CB -0.926 17.786 19.000 -0.479 0.000 0.807 53 A HN 0.893 nan 8.150 nan 0.000 0.453 54 A N -0.048 122.312 122.820 -0.768 0.000 2.304 54 A HA 0.645 4.965 4.320 0.000 0.000 0.323 54 A C -2.696 174.882 177.584 -0.010 0.000 1.195 54 A CA -1.782 50.080 52.037 -0.292 0.000 0.826 54 A CB 0.443 19.343 19.000 -0.167 0.000 1.184 54 A HN 0.157 nan 8.150 nan 0.000 0.496 55 P HA 0.383 nan 4.420 nan 0.000 0.272 55 P C -0.801 176.709 177.300 0.350 0.000 1.230 55 P CA 0.127 63.327 63.100 0.167 0.000 0.788 55 P CB 0.511 32.297 31.700 0.142 0.000 0.949 56 I N 0.849 121.611 120.570 0.321 0.000 2.569 56 I HA 0.276 4.446 4.170 0.000 0.000 0.296 56 I C 0.240 176.317 176.117 -0.067 0.000 1.028 56 I CA -0.858 60.568 61.300 0.210 0.000 1.082 56 I CB 2.029 40.093 38.000 0.106 0.000 1.264 56 I HN 0.241 nan 8.210 nan 0.000 0.429 57 Q N 4.345 123.853 119.800 -0.486 0.000 2.361 57 Q HA 0.217 4.557 4.340 0.000 0.000 0.250 57 Q C 0.289 176.040 176.000 -0.415 0.000 1.023 57 Q CA -0.160 55.029 55.803 -1.023 0.000 0.915 57 Q CB 0.898 28.826 28.738 -1.349 0.000 1.238 57 Q HN 0.645 nan 8.270 nan 0.000 0.451 58 I N 5.635 126.038 120.570 -0.278 0.000 3.059 58 I HA 0.094 4.264 4.170 0.000 0.000 0.270 58 I C -0.513 175.706 176.117 0.170 0.000 1.238 58 I CA 0.523 61.828 61.300 0.009 0.000 1.478 58 I CB 0.253 38.307 38.000 0.089 0.000 1.097 58 I HN 0.633 nan 8.210 nan 0.000 0.455 59 W N -0.836 120.360 121.300 -0.174 0.000 3.275 59 W HA 0.404 5.064 4.660 0.000 0.000 0.306 59 W C -1.890 174.535 176.519 -0.157 0.000 1.259 59 W CA -1.250 56.028 57.345 -0.112 0.000 1.194 59 W CB 0.323 29.755 29.460 -0.047 0.000 1.375 59 W HN -0.187 nan 8.180 nan 0.000 0.564 60 D N 1.084 121.524 120.400 0.067 0.000 2.308 60 D HA 0.350 4.990 4.640 0.000 0.000 0.242 60 D C 1.128 177.474 176.300 0.076 0.000 1.059 60 D CA -0.193 53.748 54.000 -0.097 0.000 0.830 60 D CB 2.248 43.028 40.800 -0.032 0.000 1.161 60 D HN 0.348 nan 8.370 nan 0.000 0.494 61 S N 2.980 118.609 115.700 -0.118 0.000 2.461 61 S HA -0.057 4.413 4.470 0.000 0.000 0.228 61 S C 1.911 176.574 174.600 0.106 0.000 1.005 61 S CA 0.232 58.492 58.200 0.099 0.000 0.942 61 S CB -0.288 62.889 63.200 -0.038 0.000 0.776 61 S HN 0.605 nan 8.310 nan 0.000 0.514 62 I N 2.561 123.159 120.570 0.046 0.000 2.162 62 I HA -0.122 4.048 4.170 0.000 0.000 0.238 62 I C 2.971 179.126 176.117 0.062 0.000 1.076 62 I CA 1.667 62.996 61.300 0.048 0.000 1.353 62 I CB -0.788 37.229 38.000 0.029 0.000 1.063 62 I HN 0.500 nan 8.210 nan 0.000 0.408 63 T N -2.309 112.284 114.554 0.064 0.000 3.057 63 T HA 0.265 4.615 4.350 0.000 0.000 0.254 63 T C 1.636 176.387 174.700 0.085 0.000 1.094 63 T CA 0.565 62.703 62.100 0.063 0.000 1.088 63 T CB 0.531 69.428 68.868 0.049 0.000 0.934 63 T HN 0.565 nan 8.240 nan 0.000 0.497 64 G N 1.643 110.524 108.800 0.135 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 0.100 175.086 174.900 0.145 0.000 0.982 64 G CA 0.157 45.349 45.100 0.153 0.000 0.632 64 G HN 0.669 nan 8.290 nan 0.000 0.529 65 K N 0.266 120.743 120.400 0.128 0.000 2.485 65 K HA 0.413 4.733 4.320 0.000 0.000 0.277 65 K C 0.238 176.939 176.600 0.167 0.000 0.990 65 K CA 0.231 56.584 56.287 0.110 0.000 0.994 65 K CB 1.309 33.855 32.500 0.077 0.000 0.906 65 K HN 0.117 nan 8.250 nan 0.000 0.488 66 V N 1.774 121.771 119.914 0.138 0.000 2.628 66 V HA 0.415 4.535 4.120 0.000 0.000 0.306 66 V C -0.118 176.082 176.094 0.176 0.000 1.045 66 V CA -1.120 61.292 62.300 0.188 0.000 0.905 66 V CB 1.678 33.593 31.823 0.154 0.000 0.997 66 V HN 0.910 nan 8.190 nan 0.000 0.436 67 A N 2.900 125.849 122.820 0.215 0.000 2.340 67 A HA 0.690 5.010 4.320 0.000 0.000 0.268 67 A C 0.303 178.065 177.584 0.296 0.000 1.100 67 A CA -0.131 52.027 52.037 0.202 0.000 0.803 67 A CB 0.521 19.628 19.000 0.179 0.000 1.043 67 A HN 0.743 nan 8.150 nan 0.000 0.488 68 S N 0.334 116.145 115.700 0.185 0.000 2.525 68 S HA 0.777 5.248 4.470 0.000 0.000 0.290 68 S C -0.716 173.976 174.600 0.154 0.000 1.152 68 S CA -0.263 58.008 58.200 0.120 0.000 1.072 68 S CB 0.582 63.760 63.200 -0.037 0.000 1.027 68 S HN 0.793 nan 8.310 nan 0.000 0.500 69 F N -0.060 119.916 119.950 0.044 0.000 2.643 69 F HA 0.943 5.470 4.527 0.000 0.000 0.314 69 F C -0.820 174.877 175.800 -0.172 0.000 1.096 69 F CA -1.393 56.505 58.000 -0.171 0.000 0.953 69 F CB 0.939 39.812 39.000 -0.212 0.000 1.345 69 F HN 0.611 nan 8.300 nan 0.000 0.468 70 A N 1.169 123.935 122.820 -0.090 0.000 2.486 70 A HA 0.765 5.085 4.320 0.000 0.000 0.300 70 A C -1.209 176.296 177.584 -0.130 0.000 1.048 70 A CA -0.540 51.452 52.037 -0.076 0.000 0.696 70 A CB 1.686 20.640 19.000 -0.078 0.000 1.278 70 A HN 1.136 nan 8.150 nan 0.000 0.405 71 T N 0.071 114.662 114.554 0.061 0.000 2.900 71 T HA 0.734 5.084 4.350 0.000 0.000 0.303 71 T C -1.149 173.700 174.700 0.249 0.000 1.142 71 T CA -0.195 62.001 62.100 0.161 0.000 1.007 71 T CB 1.506 70.570 68.868 0.326 0.000 1.156 71 T HN 1.346 nan 8.240 nan 0.000 0.490 72 S N 2.615 118.571 115.700 0.426 0.000 2.575 72 S HA 0.858 5.328 4.470 0.000 0.000 0.278 72 S C -1.580 173.352 174.600 0.553 0.000 1.139 72 S CA -0.704 57.683 58.200 0.311 0.000 0.954 72 S CB 0.331 63.672 63.200 0.236 0.000 1.054 72 S HN 0.641 nan 8.310 nan 0.000 0.483 73 F N 0.614 120.755 119.950 0.318 0.000 2.668 73 F HA 0.830 5.357 4.527 0.000 0.000 0.309 73 F C -0.729 175.202 175.800 0.218 0.000 1.117 73 F CA -0.885 57.315 58.000 0.333 0.000 0.951 73 F CB 1.205 40.415 39.000 0.350 0.000 1.323 73 F HN 0.307 nan 8.300 nan 0.000 0.451 74 S N 1.840 117.776 115.700 0.393 0.000 2.502 74 S HA 0.807 5.277 4.470 0.000 0.000 0.304 74 S C -1.251 173.558 174.600 0.347 0.000 1.097 74 S CA -0.613 57.722 58.200 0.225 0.000 1.045 74 S CB 1.281 64.561 63.200 0.133 0.000 1.019 74 S HN 0.721 nan 8.310 nan 0.000 0.481 75 F N 0.383 120.385 119.950 0.087 0.000 2.629 75 F HA 0.936 5.463 4.527 0.000 0.000 0.316 75 F C -1.437 174.433 175.800 0.117 0.000 1.081 75 F CA -1.203 56.844 58.000 0.080 0.000 0.954 75 F CB 0.869 39.890 39.000 0.036 0.000 1.337 75 F HN 0.269 nan 8.300 nan 0.000 0.474 76 V N 2.116 122.159 119.914 0.215 0.000 2.709 76 V HA 0.609 4.729 4.120 0.000 0.000 0.308 76 V C -1.130 175.143 176.094 0.298 0.000 1.062 76 V CA -0.830 61.562 62.300 0.154 0.000 0.901 76 V CB 1.861 33.754 31.823 0.116 0.000 1.003 76 V HN 0.789 nan 8.190 nan 0.000 0.425 77 V N 4.620 124.755 119.914 0.369 0.000 2.357 77 V HA 0.408 4.528 4.120 0.000 0.000 0.281 77 V C -0.096 176.221 176.094 0.373 0.000 1.015 77 V CA -0.687 61.840 62.300 0.379 0.000 0.827 77 V CB 1.436 33.621 31.823 0.604 0.000 1.018 77 V HN 0.825 nan 8.190 nan 0.000 0.432 78 K N 4.013 124.511 120.400 0.163 0.000 2.316 78 K HA 0.761 5.081 4.320 0.000 0.000 0.267 78 K C -0.078 176.595 176.600 0.122 0.000 1.025 78 K CA -0.306 56.075 56.287 0.157 0.000 0.896 78 K CB 1.299 33.860 32.500 0.101 0.000 1.124 78 K HN 0.727 nan 8.250 nan 0.000 0.451 79 A N 3.757 126.718 122.820 0.236 0.000 2.310 79 A HA 0.208 4.528 4.320 0.000 0.000 0.299 79 A C 0.261 177.955 177.584 0.182 0.000 1.147 79 A CA -0.614 51.531 52.037 0.181 0.000 0.818 79 A CB 0.636 19.792 19.000 0.261 0.000 1.096 79 A HN 0.882 nan 8.150 nan 0.000 0.495 80 D N 1.165 121.685 120.400 0.199 0.000 2.077 80 D HA -0.060 4.580 4.640 0.000 0.000 0.196 80 D C 0.878 177.251 176.300 0.123 0.000 0.986 80 D CA 1.503 55.605 54.000 0.170 0.000 0.829 80 D CB 0.058 40.971 40.800 0.188 0.000 0.983 80 D HN 0.627 nan 8.370 nan 0.000 0.453 81 K N 0.108 120.581 120.400 0.122 0.000 2.761 81 K HA 0.202 4.522 4.320 0.000 0.000 0.286 81 K C 1.654 178.332 176.600 0.129 0.000 1.019 81 K CA 0.065 56.411 56.287 0.099 0.000 1.070 81 K CB 0.297 32.846 32.500 0.082 0.000 1.387 81 K HN -0.042 nan 8.250 nan 0.000 0.509 82 S N -0.540 115.233 115.700 0.121 0.000 2.489 82 S HA -0.020 4.450 4.470 0.000 0.000 0.228 82 S C -0.044 174.720 174.600 0.272 0.000 0.995 82 S CA 0.640 58.937 58.200 0.162 0.000 0.934 82 S CB 0.013 63.279 63.200 0.111 0.000 0.771 82 S HN 0.463 nan 8.310 nan 0.000 0.522 83 D N -1.074 119.436 120.400 0.183 0.000 2.547 83 D HA 0.774 5.414 4.640 0.000 0.000 0.231 83 D C -0.195 176.122 176.300 0.028 0.000 1.099 83 D CA -0.078 53.986 54.000 0.106 0.000 0.901 83 D CB 2.054 42.892 40.800 0.063 0.000 1.478 83 D HN 0.310 nan 8.370 nan 0.000 0.471 84 G N -0.849 107.894 108.800 -0.095 0.000 2.687 84 G HA2 0.642 4.602 3.960 0.000 0.000 0.291 84 G HA3 0.642 4.602 3.960 0.000 0.000 0.291 84 G C -1.401 173.460 174.900 -0.066 0.000 1.420 84 G CA -0.578 44.471 45.100 -0.085 0.000 0.796 84 G HN 0.704 nan 8.290 nan 0.000 0.485 85 V N -2.795 117.106 119.914 -0.022 0.000 3.114 85 V HA 0.774 4.894 4.120 0.000 0.000 0.308 85 V C -0.429 175.768 176.094 0.170 0.000 1.168 85 V CA -0.661 61.669 62.300 0.050 0.000 1.015 85 V CB 2.059 33.811 31.823 -0.119 0.000 1.050 85 V HN 0.632 nan 8.190 nan 0.000 0.433 86 D N 0.587 121.130 120.400 0.239 0.000 2.455 86 D HA 0.565 5.205 4.640 0.000 0.000 0.228 86 D C 0.651 177.218 176.300 0.445 0.000 1.070 86 D CA 1.389 55.532 54.000 0.239 0.000 0.881 86 D CB 1.174 42.042 40.800 0.113 0.000 1.087 86 D HN 1.376 nan 8.370 nan 0.000 0.498 87 G N -0.174 108.845 108.800 0.365 0.000 2.369 87 G HA2 0.307 4.267 3.960 0.000 0.000 0.293 87 G HA3 0.307 4.267 3.960 0.000 0.000 0.293 87 G C -2.276 172.511 174.900 -0.189 0.000 1.301 87 G CA -0.857 44.431 45.100 0.312 0.000 0.913 87 G HN 0.155 nan 8.290 nan 0.000 0.540 88 L N -0.239 120.841 121.223 -0.238 0.000 2.350 88 L HA 1.023 5.363 4.340 0.000 0.000 0.260 88 L C -0.162 176.483 176.870 -0.376 0.000 1.015 88 L CA 0.068 54.728 54.840 -0.300 0.000 0.821 88 L CB 2.058 44.023 42.059 -0.157 0.000 1.370 88 L HN 2.168 nan 8.230 nan 0.000 0.416 89 A N 2.608 125.280 122.820 -0.247 0.000 2.520 89 A HA 0.691 5.011 4.320 0.000 0.000 0.298 89 A C -1.913 175.745 177.584 0.124 0.000 1.051 89 A CA -0.399 51.556 52.037 -0.137 0.000 0.690 89 A CB 1.053 19.836 19.000 -0.362 0.000 1.281 89 A HN 0.693 nan 8.150 nan 0.000 0.402 90 F N 2.974 122.943 119.950 0.031 0.000 2.436 90 F HA 0.807 5.334 4.527 0.000 0.000 0.340 90 F C -0.877 174.920 175.800 -0.005 0.000 1.113 90 F CA -1.223 56.673 58.000 -0.172 0.000 1.022 90 F CB 0.966 39.890 39.000 -0.127 0.000 1.128 90 F HN 0.643 nan 8.300 nan 0.000 0.466 91 F N 4.329 123.568 119.950 -1.184 0.000 2.662 91 F HA 0.822 5.349 4.527 0.000 0.000 0.312 91 F C -2.505 172.825 175.800 -0.784 0.000 1.113 91 F CA -1.743 55.801 58.000 -0.759 0.000 0.951 91 F CB 1.126 39.868 39.000 -0.430 0.000 1.344 91 F HN 0.258 nan 8.300 nan 0.000 0.462 92 L N 2.357 123.393 121.223 -0.312 0.000 2.356 92 L HA 0.919 5.259 4.340 0.000 0.000 0.277 92 L C -0.273 176.591 176.870 -0.011 0.000 0.996 92 L CA -0.465 54.210 54.840 -0.275 0.000 0.822 92 L CB 1.486 43.429 42.059 -0.194 0.000 1.256 92 L HN 1.113 nan 8.230 nan 0.000 0.413 93 A N 3.653 126.474 122.820 0.002 0.000 2.569 93 A HA 0.977 5.297 4.320 0.000 0.000 0.290 93 A C -2.893 174.711 177.584 0.033 0.000 1.136 93 A CA -1.793 50.286 52.037 0.070 0.000 0.710 93 A CB 1.390 20.493 19.000 0.171 0.000 1.303 93 A HN 0.423 nan 8.150 nan 0.000 0.413 94 P HA 0.242 nan 4.420 nan 0.000 0.265 94 P C -0.090 177.231 177.300 0.035 0.000 1.187 94 P CA 0.614 63.741 63.100 0.046 0.000 0.766 94 P CB 0.421 32.143 31.700 0.037 0.000 0.820 95 A N 3.855 126.708 122.820 0.055 0.000 2.580 95 A HA -0.040 4.280 4.320 0.000 0.000 0.244 95 A C 0.823 178.404 177.584 -0.005 0.000 1.045 95 A CA 0.256 52.314 52.037 0.034 0.000 0.761 95 A CB -1.043 17.994 19.000 0.060 0.000 0.962 95 A HN 0.761 nan 8.150 nan 0.000 0.512 96 N N 0.294 118.979 118.700 -0.024 0.000 2.735 96 N HA -0.156 4.584 4.740 0.000 0.000 0.248 96 N C 0.182 175.680 175.510 -0.021 0.000 1.083 96 N CA 1.259 54.287 53.050 -0.036 0.000 0.703 96 N CB -1.512 36.943 38.487 -0.053 0.000 1.005 96 N HN 0.912 nan 8.380 nan 0.000 0.550 97 S N -0.038 115.659 115.700 -0.004 0.000 2.562 97 S HA 0.130 4.600 4.470 0.000 0.000 0.281 97 S C 0.398 174.992 174.600 -0.010 0.000 1.333 97 S CA -0.034 58.164 58.200 -0.004 0.000 1.052 97 S CB 0.843 64.051 63.200 0.014 0.000 0.884 97 S HN 0.135 nan 8.310 nan 0.000 0.506 98 Q N 2.462 122.246 119.800 -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 -0.055 0.000 1.014 98 Q CA -0.742 55.043 55.803 -0.030 0.000 0.885 98 Q CB 1.196 29.919 28.738 -0.026 0.000 1.311 98 Q HN 0.756 nan 8.270 nan 0.000 0.461 99 I N 2.942 123.480 120.570 -0.054 0.000 2.598 99 I HA 0.030 4.200 4.170 0.000 0.000 0.284 99 I C -1.804 174.271 176.117 -0.070 0.000 1.140 99 I CA -1.323 59.929 61.300 -0.080 0.000 1.420 99 I CB 0.057 38.024 38.000 -0.056 0.000 1.387 99 I HN 0.195 nan 8.210 nan 0.000 0.553 100 P HA 0.064 nan 4.420 nan 0.000 0.269 100 P C -0.668 176.607 177.300 -0.041 0.000 1.215 100 P CA -0.173 62.889 63.100 -0.063 0.000 0.780 100 P CB 0.454 32.108 31.700 -0.076 0.000 0.898 101 S N 1.049 116.732 115.700 -0.027 0.000 2.564 101 S HA 0.387 4.857 4.470 0.000 0.000 0.278 101 S C 1.298 175.890 174.600 -0.013 0.000 1.333 101 S CA 0.539 58.729 58.200 -0.018 0.000 1.048 101 S CB 0.056 63.248 63.200 -0.013 0.000 0.900 101 S HN 0.926 nan 8.310 nan 0.000 0.505 102 G N 1.838 110.632 108.800 -0.009 0.000 2.198 102 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 102 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 102 G C 0.162 175.060 174.900 -0.004 0.000 1.025 102 G CA 0.434 45.532 45.100 -0.004 0.000 0.769 102 G HN 0.788 nan 8.290 nan 0.000 0.507 103 S N -0.648 115.044 115.700 -0.014 0.000 2.632 103 S HA 0.795 5.265 4.470 0.000 0.000 0.267 103 S C 0.712 175.305 174.600 -0.012 0.000 1.276 103 S CA 0.671 58.860 58.200 -0.018 0.000 0.998 103 S CB 1.041 64.213 63.200 -0.046 0.000 0.953 103 S HN 1.700 nan 8.310 nan 0.000 0.547 104 S N 1.595 117.287 115.700 -0.013 0.000 2.632 104 S HA 0.743 5.213 4.470 0.000 0.000 0.289 104 S C 0.907 175.480 174.600 -0.044 0.000 1.115 104 S CA -0.336 57.858 58.200 -0.009 0.000 0.889 104 S CB 1.074 64.290 63.200 0.025 0.000 1.116 104 S HN 0.959 nan 8.310 nan 0.000 0.486 105 A N 1.189 123.982 122.820 -0.044 0.000 1.940 105 A HA 0.128 4.448 4.320 0.000 0.000 0.219 105 A C 2.056 179.516 177.584 -0.206 0.000 1.176 105 A CA 1.890 53.884 52.037 -0.071 0.000 0.631 105 A CB -1.719 17.256 19.000 -0.042 0.000 0.814 105 A HN 1.351 nan 8.150 nan 0.000 0.446 106 G N -1.364 107.343 108.800 -0.156 0.000 2.559 106 G HA2 -0.024 3.936 3.960 0.000 0.000 0.216 106 G HA3 -0.024 3.936 3.960 0.000 0.000 0.216 106 G C 1.239 175.875 174.900 -0.441 0.000 1.126 106 G CA 0.884 45.870 45.100 -0.190 0.000 0.778 106 G HN 0.516 nan 8.290 nan 0.000 0.543 107 M N -0.509 118.876 119.600 -0.360 0.000 2.346 107 M HA 0.314 4.794 4.480 0.000 0.000 0.280 107 M C 0.020 176.224 176.300 -0.159 0.000 1.075 107 M CA -0.417 54.743 55.300 -0.234 0.000 0.989 107 M CB 0.552 33.142 32.600 -0.017 0.000 1.447 107 M HN 0.098 nan 8.290 nan 0.000 0.511 108 F N 1.032 120.990 119.950 0.013 0.000 3.100 108 F HA -0.248 4.279 4.527 0.000 0.000 0.283 108 F C 1.272 176.959 175.800 -0.189 0.000 0.900 108 F CA 0.961 58.909 58.000 -0.087 0.000 1.010 108 F CB -2.810 36.134 39.000 -0.093 0.000 1.029 108 F HN 0.546 nan 8.300 nan 0.000 0.637 109 G N -0.534 108.230 108.800 -0.060 0.000 2.203 109 G HA2 -0.318 3.642 3.960 0.000 0.000 0.263 109 G HA3 -0.318 3.642 3.960 0.000 0.000 0.263 109 G C 0.778 175.501 174.900 -0.295 0.000 1.012 109 G CA 0.511 45.529 45.100 -0.137 0.000 0.749 109 G HN 0.611 nan 8.290 nan 0.000 0.512 110 L N -2.427 118.561 121.223 -0.392 0.000 2.642 110 L HA 0.473 4.813 4.340 0.000 0.000 0.233 110 L C 0.490 176.787 176.870 -0.956 0.000 1.077 110 L CA 0.138 54.498 54.840 -0.800 0.000 0.879 110 L CB 0.250 41.670 42.059 -1.065 0.000 1.151 110 L HN 0.155 nan 8.230 nan 0.000 0.495 111 F N -2.066 117.791 119.950 -0.155 0.000 2.576 111 F HA 0.340 4.867 4.527 0.000 0.000 0.313 111 F C 1.122 176.848 175.800 -0.123 0.000 1.078 111 F CA -0.507 57.406 58.000 -0.145 0.000 0.921 111 F CB 1.775 40.664 39.000 -0.184 0.000 1.232 111 F HN -0.432 nan 8.300 nan 0.000 0.459 112 S N -0.163 115.594 115.700 0.094 0.000 2.478 112 S HA 0.108 4.578 4.470 0.000 0.000 0.222 112 S C 0.374 174.983 174.600 0.015 0.000 1.008 112 S CA 0.830 59.047 58.200 0.029 0.000 0.928 112 S CB -0.039 63.171 63.200 0.016 0.000 0.781 112 S HN 0.728 nan 8.310 nan 0.000 0.518 113 S N -0.582 115.119 115.700 0.002 0.000 2.727 113 S HA 0.369 4.839 4.470 0.000 0.000 0.278 113 S C 0.250 174.727 174.600 -0.204 0.000 1.186 113 S CA 0.019 58.179 58.200 -0.066 0.000 0.836 113 S CB 1.068 64.240 63.200 -0.046 0.000 1.186 113 S HN 0.142 nan 8.310 nan 0.000 0.499 114 S N -0.398 115.162 115.700 -0.234 0.000 2.577 114 S HA 0.256 4.726 4.470 0.000 0.000 0.219 114 S C -0.152 174.271 174.600 -0.295 0.000 0.962 114 S CA -0.371 57.589 58.200 -0.401 0.000 0.921 114 S CB -0.625 62.394 63.200 -0.302 0.000 0.789 114 S HN 0.637 nan 8.310 nan 0.000 0.497 115 D N 2.324 122.607 120.400 -0.195 0.000 2.358 115 D HA 0.148 4.788 4.640 0.000 0.000 0.244 115 D C -0.368 175.825 176.300 -0.178 0.000 1.163 115 D CA 0.138 54.053 54.000 -0.141 0.000 0.945 115 D CB 1.178 41.930 40.800 -0.079 0.000 1.152 115 D HN 0.192 nan 8.370 nan 0.000 0.451 116 S N 0.600 116.222 115.700 -0.128 0.000 3.158 116 S HA 0.112 4.582 4.470 0.000 0.000 0.215 116 S C -0.296 174.269 174.600 -0.058 0.000 1.359 116 S CA -0.726 57.404 58.200 -0.117 0.000 0.974 116 S CB -0.431 62.709 63.200 -0.099 0.000 1.336 116 S HN 0.141 nan 8.310 nan 0.000 0.488 117 K N 1.686 122.064 120.400 -0.037 0.000 2.234 117 K HA 0.170 4.490 4.320 0.000 0.000 0.282 117 K C 1.373 177.984 176.600 0.018 0.000 1.039 117 K CA -0.216 56.069 56.287 -0.004 0.000 0.928 117 K CB 1.012 33.517 32.500 0.009 0.000 1.039 117 K HN 0.577 nan 8.250 nan 0.000 0.470 118 S N 0.543 116.253 115.700 0.016 0.000 2.474 118 S HA -0.142 4.328 4.470 0.000 0.000 0.235 118 S C 1.661 176.284 174.600 0.038 0.000 0.997 118 S CA 1.212 59.427 58.200 0.026 0.000 0.949 118 S CB -0.217 62.994 63.200 0.019 0.000 0.766 118 S HN 0.615 nan 8.310 nan 0.000 0.517 119 S N 1.466 117.187 115.700 0.036 0.000 2.561 119 S HA 0.075 4.545 4.470 0.000 0.000 0.225 119 S C 1.322 175.948 174.600 0.044 0.000 0.977 119 S CA 0.412 58.634 58.200 0.038 0.000 0.926 119 S CB -0.817 62.400 63.200 0.028 0.000 0.769 119 S HN 0.704 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 -0.063 4.677 4.740 0.000 0.000 0.186 120 N C -0.203 175.338 175.510 0.053 0.000 1.023 120 N CA 0.774 53.870 53.050 0.077 0.000 0.852 120 N CB -0.300 38.298 38.487 0.185 0.000 0.998 120 N HN 0.419 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 4.172 4.340 0.000 0.000 0.318 121 Q C -1.248 174.784 176.000 0.054 0.000 1.386 121 Q CA 0.427 56.268 55.803 0.065 0.000 0.872 121 Q CB -1.509 27.268 28.738 0.065 0.000 1.151 121 Q HN 0.507 nan 8.270 nan 0.000 0.417 122 I N 0.902 121.516 120.570 0.073 0.000 2.533 122 I HA 0.514 4.685 4.170 0.000 0.000 0.290 122 I C -0.086 176.094 176.117 0.104 0.000 1.056 122 I CA -0.913 60.419 61.300 0.052 0.000 1.057 122 I CB 1.786 39.736 38.000 -0.083 0.000 1.240 122 I HN 0.106 nan 8.210 nan 0.000 0.423 123 I N 5.369 125.988 120.570 0.083 0.000 2.436 123 I HA 0.722 4.892 4.170 0.000 0.000 0.289 123 I C -0.296 175.885 176.117 0.107 0.000 1.010 123 I CA -0.354 61.005 61.300 0.099 0.000 1.098 123 I CB 1.966 40.011 38.000 0.075 0.000 1.266 123 I HN 0.628 nan 8.210 nan 0.000 0.434 124 A N 5.492 128.392 122.820 0.132 0.000 2.572 124 A HA 0.833 5.153 4.320 0.000 0.000 0.295 124 A C -1.451 176.202 177.584 0.115 0.000 1.072 124 A CA -0.528 51.585 52.037 0.126 0.000 0.691 124 A CB 2.049 21.108 19.000 0.098 0.000 1.291 124 A HN 0.346 nan 8.150 nan 0.000 0.404 125 V N 2.417 122.397 119.914 0.110 0.000 2.350 125 V HA 0.391 4.511 4.120 0.000 0.000 0.285 125 V C -0.115 175.808 176.094 -0.285 0.000 1.014 125 V CA -0.360 61.920 62.300 -0.033 0.000 0.831 125 V CB 1.000 32.878 31.823 0.091 0.000 1.000 125 V HN 0.994 nan 8.190 nan 0.000 0.433 126 E N 4.105 124.069 120.200 -0.392 0.000 2.242 126 E HA 0.636 4.986 4.350 0.000 0.000 0.275 126 E C -1.482 174.611 176.600 -0.845 0.000 1.002 126 E CA -0.688 55.394 56.400 -0.529 0.000 0.841 126 E CB 1.553 31.112 29.700 -0.236 0.000 1.109 126 E HN 0.428 nan 8.360 nan 0.000 0.394 127 F N 1.538 121.253 119.950 -0.393 0.000 2.453 127 F HA 0.211 4.738 4.527 0.000 0.000 0.358 127 F C -0.254 175.486 175.800 -0.100 0.000 1.129 127 F CA -0.963 56.727 58.000 -0.516 0.000 1.200 127 F CB 0.993 39.521 39.000 -0.787 0.000 1.431 127 F HN 0.438 nan 8.300 nan 0.000 0.503 128 D N 1.508 121.947 120.400 0.065 0.000 2.325 128 D HA 0.098 4.738 4.640 0.000 0.000 0.251 128 D C 1.222 177.733 176.300 0.351 0.000 1.196 128 D CA 0.245 54.359 54.000 0.190 0.000 0.866 128 D CB 1.386 42.015 40.800 -0.286 0.000 1.101 128 D HN 0.558 nan 8.370 nan 0.000 0.476 129 T N 1.057 115.850 114.554 0.400 0.000 3.037 129 T HA 0.005 4.355 4.350 0.000 0.000 0.252 129 T C 0.693 175.553 174.700 0.266 0.000 1.073 129 T CA 0.080 62.312 62.100 0.219 0.000 1.091 129 T CB -0.063 68.790 68.868 -0.025 0.000 0.935 129 T HN 0.337 nan 8.240 nan 0.000 0.488 130 Y N 2.245 122.650 120.300 0.176 0.000 2.331 130 Y HA 0.486 5.036 4.550 0.000 0.000 0.338 130 Y C -0.465 175.534 175.900 0.165 0.000 0.992 130 Y CA -2.680 55.443 58.100 0.039 0.000 1.121 130 Y CB 1.111 39.551 38.460 -0.033 0.000 1.184 130 Y HN 0.225 nan 8.280 nan 0.000 0.469 131 F N 2.293 121.895 119.950 -0.581 0.000 2.815 131 F HA 0.524 5.051 4.527 0.000 0.000 0.323 131 F C 0.651 176.032 175.800 -0.698 0.000 1.151 131 F CA -1.010 56.716 58.000 -0.458 0.000 1.191 131 F CB -0.278 38.627 39.000 -0.159 0.000 1.069 131 F HN 0.619 nan 8.300 nan 0.000 0.514 132 G N 2.121 109.951 108.800 -1.616 0.000 2.209 132 G HA2 -0.053 3.907 3.960 0.000 0.000 0.271 132 G HA3 -0.053 3.907 3.960 0.000 0.000 0.271 132 G C 0.922 175.593 174.900 -0.382 0.000 1.111 132 G CA -0.043 44.505 45.100 -0.919 0.000 1.092 132 G HN 0.499 nan 8.290 nan 0.000 0.416 133 K N 2.577 122.843 120.400 -0.223 0.000 2.127 133 K HA -0.213 4.107 4.320 0.000 0.000 0.208 133 K C 2.658 179.189 176.600 -0.116 0.000 1.047 133 K CA 2.092 58.285 56.287 -0.155 0.000 0.927 133 K CB -0.040 32.410 32.500 -0.084 0.000 0.716 133 K HN 0.541 nan 8.250 nan 0.000 0.450 134 A N -0.710 122.107 122.820 -0.006 0.000 1.930 134 A HA -0.111 4.209 4.320 0.000 0.000 0.217 134 A C 1.684 179.208 177.584 -0.099 0.000 1.175 134 A CA 1.319 53.349 52.037 -0.012 0.000 0.627 134 A CB -0.525 18.523 19.000 0.081 0.000 0.815 134 A HN 0.405 nan 8.150 nan 0.000 0.443 135 Y N -1.007 119.243 120.300 -0.084 0.000 2.479 135 Y HA 0.187 4.737 4.550 0.000 0.000 0.283 135 Y C 0.880 176.617 175.900 -0.272 0.000 1.109 135 Y CA 0.382 58.446 58.100 -0.060 0.000 1.239 135 Y CB 0.054 38.573 38.460 0.097 0.000 1.108 135 Y HN 0.281 nan 8.280 nan 0.000 0.548 136 N N 1.894 120.393 118.700 -0.335 0.000 2.886 136 N HA 0.131 4.871 4.740 0.000 0.000 0.285 136 N C -2.266 172.574 175.510 -1.116 0.000 1.706 136 N CA -1.096 51.241 53.050 -1.189 0.000 0.904 136 N CB 0.953 39.019 38.487 -0.701 0.000 1.224 136 N HN 0.050 nan 8.380 nan 0.000 0.488 137 P HA -0.146 nan 4.420 nan 0.000 0.221 137 P C 0.807 177.954 177.300 -0.254 0.000 1.145 137 P CA 1.020 63.898 63.100 -0.370 0.000 0.795 137 P CB -0.073 31.529 31.700 -0.164 0.000 0.775 138 W N -0.272 121.014 121.300 -0.024 0.000 2.678 138 W HA 0.224 4.884 4.660 0.000 0.000 0.256 138 W C 0.071 176.549 176.519 -0.070 0.000 1.280 138 W CA -0.330 56.987 57.345 -0.046 0.000 1.345 138 W CB -1.395 28.038 29.460 -0.047 0.000 1.118 138 W HN -0.247 nan 8.180 nan 0.000 0.629 139 D N 2.839 123.093 120.400 -0.244 0.000 2.313 139 D HA 0.152 4.792 4.640 0.000 0.000 0.247 139 D C -1.704 174.421 176.300 -0.293 0.000 1.094 139 D CA -1.625 52.275 54.000 -0.167 0.000 0.925 139 D CB 0.862 41.612 40.800 -0.083 0.000 1.188 139 D HN -0.101 nan 8.370 nan 0.000 0.430 140 P HA 0.150 nan 4.420 nan 0.000 0.277 140 P C -0.333 176.494 177.300 -0.788 0.000 1.271 140 P CA -0.419 62.262 63.100 -0.698 0.000 0.795 140 P CB 0.863 31.938 31.700 -1.041 0.000 1.101 141 D N 0.157 120.091 120.400 -0.775 0.000 2.856 141 D HA 0.211 4.851 4.640 0.000 0.000 0.242 141 D C -0.097 175.651 176.300 -0.920 0.000 1.226 141 D CA 0.677 54.343 54.000 -0.555 0.000 0.855 141 D CB -0.875 39.837 40.800 -0.147 0.000 1.065 141 D HN 0.273 nan 8.370 nan 0.000 0.462 142 F N -2.432 116.812 119.950 -1.176 0.000 2.770 142 F HA 0.365 4.892 4.527 0.000 0.000 0.313 142 F C -0.486 174.975 175.800 -0.566 0.000 1.154 142 F CA -1.610 55.720 58.000 -1.116 0.000 0.923 142 F CB 0.639 39.420 39.000 -0.365 0.000 1.301 142 F HN -0.465 nan 8.300 nan 0.000 0.449 143 K N 1.948 122.441 120.400 0.154 0.000 2.382 143 K HA 0.328 4.648 4.320 0.000 0.000 0.275 143 K C -0.584 176.452 176.600 0.728 0.000 1.009 143 K CA -0.141 56.423 56.287 0.462 0.000 0.970 143 K CB 0.169 32.849 32.500 0.301 0.000 0.934 143 K HN 0.851 nan 8.250 nan 0.000 0.479 144 H N 0.251 119.712 119.070 0.652 0.000 2.990 144 H HA 0.444 5.000 4.556 0.000 0.000 0.343 144 H C -0.952 174.618 175.328 0.404 0.000 1.270 144 H CA -1.030 55.373 56.048 0.592 0.000 1.118 144 H CB 0.855 30.881 29.762 0.440 0.000 1.861 144 H HN 0.341 nan 8.280 nan 0.000 0.544 145 I N 0.926 121.673 120.570 0.295 0.000 2.378 145 I HA 0.535 4.705 4.170 0.000 0.000 0.291 145 I C 0.294 176.451 176.117 0.067 0.000 0.992 145 I CA -0.497 60.755 61.300 -0.080 0.000 1.154 145 I CB 1.903 39.837 38.000 -0.111 0.000 1.315 145 I HN 0.771 nan 8.210 nan 0.000 0.448 146 G N 6.684 115.471 108.800 -0.022 0.000 2.620 146 G HA2 0.637 4.597 3.960 0.000 0.000 0.301 146 G HA3 0.637 4.597 3.960 0.000 0.000 0.301 146 G C -0.971 173.940 174.900 0.019 0.000 1.347 146 G CA -0.464 44.693 45.100 0.095 0.000 0.971 146 G HN 0.316 nan 8.290 nan 0.000 0.488 147 I N 2.055 122.660 120.570 0.057 0.000 2.304 147 I HA 0.281 4.451 4.170 0.000 0.000 0.291 147 I C -0.897 175.266 176.117 0.077 0.000 1.018 147 I CA -0.802 60.536 61.300 0.063 0.000 1.260 147 I CB 1.130 39.173 38.000 0.072 0.000 1.390 147 I HN 0.267 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 -0.333 176.037 176.300 0.117 0.000 1.062 148 D CA -0.189 53.874 54.000 0.106 0.000 0.832 148 D CB 2.712 43.619 40.800 0.179 0.000 1.135 148 D HN 0.096 nan 8.370 nan 0.000 0.484 149 V N 3.239 123.197 119.914 0.074 0.000 2.357 149 V HA 0.234 4.354 4.120 0.000 0.000 0.281 149 V C 0.453 176.582 176.094 0.057 0.000 1.015 149 V CA -0.793 61.552 62.300 0.075 0.000 0.827 149 V CB 0.382 32.233 31.823 0.047 0.000 1.018 149 V HN 0.713 nan 8.190 nan 0.000 0.432 150 N N 1.694 120.476 118.700 0.137 0.000 2.778 150 N HA -0.193 4.547 4.740 0.000 0.000 0.249 150 N C 0.106 175.590 175.510 -0.044 0.000 1.069 150 N CA 1.194 54.329 53.050 0.142 0.000 0.831 150 N CB -0.351 38.173 38.487 0.061 0.000 1.142 150 N HN 0.714 nan 8.380 nan 0.000 0.573 151 S N -1.176 114.342 115.700 -0.303 0.000 2.543 151 S HA 0.427 4.897 4.470 0.000 0.000 0.274 151 S C 0.051 174.082 174.600 -0.949 0.000 1.149 151 S CA -0.777 56.950 58.200 -0.789 0.000 0.866 151 S CB 1.305 64.262 63.200 -0.405 0.000 1.111 151 S HN 0.154 nan 8.310 nan 0.000 0.457 152 I N 3.028 122.829 120.570 -1.282 0.000 3.001 152 I HA 0.257 4.427 4.170 0.000 0.000 0.268 152 I C 0.936 176.715 176.117 -0.564 0.000 1.267 152 I CA 0.995 61.785 61.300 -0.850 0.000 1.472 152 I CB -0.331 37.046 38.000 -1.038 0.000 1.089 152 I HN 0.585 nan 8.210 nan 0.000 0.468 153 K N 1.207 121.320 120.400 -0.478 0.000 2.231 153 K HA 0.232 4.552 4.320 0.000 0.000 0.275 153 K C -0.039 176.518 176.600 -0.071 0.000 1.105 153 K CA -0.201 55.985 56.287 -0.169 0.000 0.931 153 K CB 0.272 32.700 32.500 -0.119 0.000 1.296 153 K HN 0.134 nan 8.250 nan 0.000 0.446 154 S N 3.864 119.579 115.700 0.025 0.000 2.558 154 S HA -0.059 4.411 4.470 0.000 0.000 0.287 154 S C 1.561 176.180 174.600 0.032 0.000 1.321 154 S CA -0.250 57.981 58.200 0.052 0.000 1.048 154 S CB 0.274 63.544 63.200 0.117 0.000 0.844 154 S HN 0.723 nan 8.310 nan 0.000 0.512 155 I N -1.426 119.164 120.570 0.033 0.000 2.876 155 I HA 0.309 4.479 4.170 0.000 0.000 0.264 155 I C 0.631 176.772 176.117 0.040 0.000 1.204 155 I CA 0.690 62.007 61.300 0.028 0.000 1.485 155 I CB -0.013 38.004 38.000 0.028 0.000 1.103 155 I HN 0.383 nan 8.210 nan 0.000 0.446 156 K N 1.421 121.855 120.400 0.056 0.000 2.561 156 K HA 0.407 4.727 4.320 0.000 0.000 0.254 156 K C -0.909 175.746 176.600 0.093 0.000 0.942 156 K CA -0.329 55.998 56.287 0.067 0.000 0.818 156 K CB 1.913 34.450 32.500 0.062 0.000 1.306 156 K HN 0.277 nan 8.250 nan 0.000 0.435 157 T N -1.049 113.574 114.554 0.115 0.000 2.887 157 T HA 0.749 5.099 4.350 0.000 0.000 0.292 157 T C -1.282 173.547 174.700 0.215 0.000 1.087 157 T CA -0.796 61.411 62.100 0.179 0.000 1.009 157 T CB 1.819 70.787 68.868 0.166 0.000 1.203 157 T HN 0.317 nan 8.240 nan 0.000 0.518 158 V N 0.586 120.672 119.914 0.288 0.000 2.969 158 V HA 0.666 4.786 4.120 0.000 0.000 0.304 158 V C -1.071 175.210 176.094 0.311 0.000 1.192 158 V CA -1.111 61.330 62.300 0.235 0.000 0.962 158 V CB 2.252 34.167 31.823 0.153 0.000 1.045 158 V HN 1.253 nan 8.190 nan 0.000 0.428 159 K N 4.743 125.171 120.400 0.046 0.000 2.472 159 K HA 0.054 4.374 4.320 0.000 0.000 0.280 159 K C -1.084 175.681 176.600 0.275 0.000 1.028 159 K CA 0.290 56.518 56.287 -0.099 0.000 1.045 159 K CB 0.247 32.455 32.500 -0.487 0.000 0.902 159 K HN 0.646 nan 8.250 nan 0.000 0.478 160 W N 6.406 127.836 121.300 0.217 0.000 2.294 160 W HA 0.292 4.952 4.660 0.000 0.000 0.314 160 W C -0.990 175.714 176.519 0.307 0.000 1.044 160 W CA -1.236 56.286 57.345 0.297 0.000 1.284 160 W CB 0.656 30.346 29.460 0.382 0.000 1.231 160 W HN 0.632 nan 8.180 nan 0.000 0.419 161 D N 6.070 126.679 120.400 0.348 0.000 2.688 161 D HA -0.074 4.566 4.640 0.000 0.000 0.228 161 D C 0.020 176.301 176.300 -0.033 0.000 1.116 161 D CA 0.027 54.096 54.000 0.116 0.000 1.023 161 D CB -0.424 40.456 40.800 0.134 0.000 1.100 161 D HN 0.469 nan 8.370 nan 0.000 0.487 162 W N 2.720 123.631 121.300 -0.648 0.000 2.257 162 W HA 0.002 4.662 4.660 0.000 0.000 0.337 162 W C -0.129 176.101 176.519 -0.482 0.000 1.321 162 W CA -0.271 56.592 57.345 -0.803 0.000 1.267 162 W CB 0.584 29.309 29.460 -1.224 0.000 1.187 162 W HN -0.032 nan 8.180 nan 0.000 0.565 163 R N 5.777 125.519 120.500 -1.264 0.000 2.360 163 R HA 0.125 4.465 4.340 0.000 0.000 0.318 163 R C -0.647 174.765 176.300 -1.480 0.000 0.950 163 R CA -1.125 54.184 56.100 -1.318 0.000 0.837 163 R CB 0.949 30.490 30.300 -1.265 0.000 1.165 163 R HN 0.716 nan 8.270 nan 0.000 0.458 164 N N 0.552 118.288 118.700 -1.606 0.000 2.411 164 N HA -0.015 4.725 4.740 0.000 0.000 0.265 164 N C 1.035 176.291 175.510 -0.422 0.000 1.266 164 N CA 1.234 53.657 53.050 -1.044 0.000 0.889 164 N CB 0.386 38.445 38.487 -0.713 0.000 1.069 164 N HN 0.783 nan 8.380 nan 0.000 0.476 165 G N 1.861 110.573 108.800 -0.147 0.000 2.220 165 G HA2 -0.264 3.696 3.960 0.000 0.000 0.269 165 G HA3 -0.264 3.696 3.960 0.000 0.000 0.269 165 G C -0.093 174.770 174.900 -0.062 0.000 0.977 165 G CA 0.180 45.247 45.100 -0.055 0.000 0.634 165 G HN 0.599 nan 8.290 nan 0.000 0.539 166 E N 0.116 120.234 120.200 -0.137 0.000 2.313 166 E HA 0.494 4.844 4.350 0.000 0.000 0.272 166 E C 0.557 177.208 176.600 0.086 0.000 1.038 166 E CA -0.593 55.769 56.400 -0.063 0.000 0.863 166 E CB 1.776 31.354 29.700 -0.202 0.000 1.060 166 E HN 0.155 nan 8.360 nan 0.000 0.402 167 V N 1.628 121.592 119.914 0.083 0.000 2.555 167 V HA 0.334 4.454 4.120 0.000 0.000 0.286 167 V C 0.272 176.347 176.094 -0.031 0.000 1.044 167 V CA -0.324 61.988 62.300 0.020 0.000 1.026 167 V CB 0.932 32.763 31.823 0.014 0.000 0.981 167 V HN 0.697 nan 8.190 nan 0.000 0.480 168 A N 4.276 126.881 122.820 -0.358 0.000 2.318 168 A HA 0.684 5.004 4.320 0.000 0.000 0.324 168 A C -0.670 176.648 177.584 -0.443 0.000 1.170 168 A CA -0.733 50.881 52.037 -0.704 0.000 0.810 168 A CB 0.674 18.944 19.000 -1.217 0.000 1.198 168 A HN 0.757 nan 8.150 nan 0.000 0.484 169 D N 1.534 121.737 120.400 -0.328 0.000 2.233 169 D HA 0.504 5.144 4.640 0.000 0.000 0.240 169 D C -0.592 175.553 176.300 -0.257 0.000 1.074 169 D CA 0.104 53.978 54.000 -0.210 0.000 0.838 169 D CB 1.861 42.585 40.800 -0.128 0.000 1.124 169 D HN 0.176 nan 8.370 nan 0.000 0.475 170 V N 1.908 121.606 119.914 -0.360 0.000 2.656 170 V HA 0.494 4.614 4.120 0.000 0.000 0.307 170 V C -0.062 175.803 176.094 -0.382 0.000 1.051 170 V CA -0.856 61.181 62.300 -0.439 0.000 0.893 170 V CB 2.353 33.689 31.823 -0.810 0.000 0.999 170 V HN 0.252 nan 8.190 nan 0.000 0.426 171 V N 5.527 125.326 119.914 -0.191 0.000 2.531 171 V HA 0.559 4.679 4.120 0.000 0.000 0.301 171 V C -0.546 175.525 176.094 -0.039 0.000 1.034 171 V CA -0.325 61.921 62.300 -0.090 0.000 0.865 171 V CB 1.873 33.667 31.823 -0.049 0.000 0.995 171 V HN 0.711 nan 8.190 nan 0.000 0.424 172 I N 4.513 125.085 120.570 0.004 0.000 2.436 172 I HA 0.570 4.740 4.170 0.000 0.000 0.289 172 I C 0.000 176.127 176.117 0.017 0.000 1.010 172 I CA -0.285 61.045 61.300 0.051 0.000 1.098 172 I CB 2.419 40.494 38.000 0.126 0.000 1.266 172 I HN 0.725 nan 8.210 nan 0.000 0.434 173 T N 2.258 116.783 114.554 -0.049 0.000 2.863 173 T HA 0.521 4.871 4.350 0.000 0.000 0.285 173 T C -1.121 173.429 174.700 -0.250 0.000 1.009 173 T CA -0.768 61.235 62.100 -0.161 0.000 0.989 173 T CB 1.894 70.685 68.868 -0.128 0.000 1.004 173 T HN 0.391 nan 8.240 nan 0.000 0.455 174 Y N 2.048 121.952 120.300 -0.660 0.000 2.326 174 Y HA 0.546 5.096 4.550 0.000 0.000 0.329 174 Y C -0.400 175.257 175.900 -0.406 0.000 0.973 174 Y CA -1.194 56.517 58.100 -0.648 0.000 1.162 174 Y CB 1.407 39.153 38.460 -1.189 0.000 1.147 174 Y HN 0.715 nan 8.280 nan 0.000 0.456 175 R N 5.099 125.104 120.500 -0.825 0.000 2.233 175 R HA 0.496 4.836 4.340 0.000 0.000 0.334 175 R C 0.931 176.775 176.300 -0.760 0.000 1.037 175 R CA 0.184 55.933 56.100 -0.586 0.000 0.920 175 R CB 1.198 31.285 30.300 -0.354 0.000 1.137 175 R HN 0.913 nan 8.270 nan 0.000 0.492 176 A N 6.120 128.604 122.820 -0.561 0.000 1.884 176 A HA -0.139 4.181 4.320 0.000 0.000 0.219 176 A C -0.337 177.125 177.584 -0.203 0.000 1.197 176 A CA 1.282 53.135 52.037 -0.306 0.000 0.637 176 A CB -1.147 17.847 19.000 -0.010 0.000 0.827 176 A HN 0.536 nan 8.150 nan 0.000 0.450 177 P HA -0.143 nan 4.420 nan 0.000 0.218 177 P C 1.083 178.312 177.300 -0.118 0.000 1.146 177 P CA 2.115 65.149 63.100 -0.109 0.000 0.813 177 P CB -0.434 31.212 31.700 -0.090 0.000 0.778 178 T N -5.354 109.098 114.554 -0.171 0.000 3.044 178 T HA 0.255 4.605 4.350 0.000 0.000 0.260 178 T C 0.667 175.276 174.700 -0.152 0.000 1.019 178 T CA -0.464 61.552 62.100 -0.140 0.000 0.921 178 T CB -0.482 68.308 68.868 -0.129 0.000 1.053 178 T HN 0.015 nan 8.240 nan 0.000 0.533 179 K N 0.775 121.040 120.400 -0.225 0.000 3.035 179 K HA -0.148 4.172 4.320 0.000 0.000 0.262 179 K C -0.120 176.410 176.600 -0.117 0.000 1.024 179 K CA 0.581 56.782 56.287 -0.144 0.000 0.748 179 K CB -2.049 30.458 32.500 0.013 0.000 1.247 179 K HN 0.465 nan 8.250 nan 0.000 0.482 180 S N 0.886 116.406 115.700 -0.300 0.000 2.429 180 S HA 0.506 4.976 4.470 0.000 0.000 0.302 180 S C -0.725 173.803 174.600 -0.120 0.000 1.115 180 S CA -0.950 57.156 58.200 -0.156 0.000 1.095 180 S CB 0.827 63.937 63.200 -0.150 0.000 0.987 180 S HN 0.301 nan 8.310 nan 0.000 0.474 181 L N 5.917 127.186 121.223 0.076 0.000 2.298 181 L HA 0.595 4.935 4.340 0.000 0.000 0.284 181 L C -0.458 176.449 176.870 0.061 0.000 1.013 181 L CA 0.283 55.209 54.840 0.144 0.000 0.824 181 L CB 1.482 43.684 42.059 0.238 0.000 1.221 181 L HN 0.616 nan 8.230 nan 0.000 0.418 182 T N 4.389 118.956 114.554 0.022 0.000 2.807 182 T HA 0.606 4.956 4.350 0.000 0.000 0.279 182 T C -0.739 173.982 174.700 0.035 0.000 0.993 182 T CA -0.413 61.698 62.100 0.017 0.000 0.970 182 T CB 1.613 70.472 68.868 -0.014 0.000 0.950 182 T HN 0.282 nan 8.240 nan 0.000 0.441 183 V N 2.501 122.444 119.914 0.048 0.000 2.357 183 V HA 0.365 4.485 4.120 0.000 0.000 0.284 183 V C -0.139 175.986 176.094 0.052 0.000 1.018 183 V CA -0.834 61.505 62.300 0.064 0.000 0.841 183 V CB 1.322 33.190 31.823 0.076 0.000 0.991 183 V HN 1.039 nan 8.190 nan 0.000 0.437 184 C N 7.171 126.489 119.300 0.031 0.000 2.271 184 C HA 0.724 5.184 4.460 0.000 0.000 0.323 184 C C -0.234 174.754 174.990 -0.004 0.000 1.245 184 C CA -0.547 58.478 59.018 0.012 0.000 1.548 184 C CB -0.237 27.495 27.740 -0.014 0.000 2.214 184 C HN 0.895 nan 8.230 nan 0.000 0.477 185 L N 6.330 127.566 121.223 0.021 0.000 2.365 185 L HA 0.864 5.205 4.340 0.000 0.000 0.273 185 L C -0.277 176.562 176.870 -0.050 0.000 1.000 185 L CA 0.323 55.148 54.840 -0.024 0.000 0.819 185 L CB 1.844 43.936 42.059 0.055 0.000 1.284 185 L HN 0.768 nan 8.230 nan 0.000 0.418 186 S N 2.214 117.818 115.700 -0.161 0.000 2.541 186 S HA 0.552 5.022 4.470 0.000 0.000 0.271 186 S C -1.499 172.944 174.600 -0.262 0.000 1.133 186 S CA -0.669 57.457 58.200 -0.124 0.000 0.876 186 S CB 1.341 64.513 63.200 -0.047 0.000 1.105 186 S HN 0.458 nan 8.310 nan 0.000 0.470 187 Y N 2.554 122.856 120.300 0.004 0.000 2.478 187 Y HA 0.419 4.969 4.550 0.000 0.000 0.329 187 Y C -1.616 174.266 175.900 -0.029 0.000 0.967 187 Y CA -2.011 56.072 58.100 -0.028 0.000 1.255 187 Y CB 1.615 40.057 38.460 -0.031 0.000 1.103 187 Y HN 0.536 nan 8.280 nan 0.000 0.497 188 P HA -0.209 nan 4.420 nan 0.000 0.219 188 P C 1.338 178.665 177.300 0.045 0.000 1.146 188 P CA 1.799 64.926 63.100 0.045 0.000 0.808 188 P CB 0.291 32.002 31.700 0.018 0.000 0.779 189 S N 0.927 116.662 115.700 0.057 0.000 2.368 189 S HA -0.161 4.309 4.470 0.000 0.000 0.225 189 S C 1.393 175.993 174.600 0.000 0.000 1.030 189 S CA 1.662 59.872 58.200 0.016 0.000 0.999 189 S CB -1.007 62.188 63.200 -0.008 0.000 0.844 189 S HN 0.271 nan 8.310 nan 0.000 0.459 190 D N -1.398 119.010 120.400 0.012 0.000 2.520 190 D HA 0.309 4.949 4.640 0.000 0.000 0.223 190 D C 1.203 177.515 176.300 0.021 0.000 1.186 190 D CA 0.372 54.369 54.000 -0.005 0.000 0.821 190 D CB -0.225 40.545 40.800 -0.049 0.000 1.072 190 D HN 0.588 nan 8.370 nan 0.000 0.518 191 G N 0.140 108.972 108.800 0.053 0.000 2.179 191 G HA2 -0.278 3.682 3.960 0.000 0.000 0.260 191 G HA3 -0.278 3.682 3.960 0.000 0.000 0.260 191 G C 0.400 175.350 174.900 0.082 0.000 0.977 191 G CA 0.363 45.496 45.100 0.055 0.000 0.641 191 G HN 0.431 nan 8.290 nan 0.000 0.533 192 T N 1.665 116.295 114.554 0.126 0.000 2.902 192 T HA 0.483 4.833 4.350 0.000 0.000 0.301 192 T C 0.325 175.150 174.700 0.209 0.000 1.012 192 T CA 1.122 63.324 62.100 0.170 0.000 1.151 192 T CB 1.061 70.052 68.868 0.205 0.000 0.946 192 T HN 0.456 nan 8.240 nan 0.000 0.542 193 S N 3.817 119.612 115.700 0.158 0.000 2.547 193 S HA 0.572 5.042 4.470 0.000 0.000 0.281 193 S C -0.715 173.973 174.600 0.146 0.000 1.118 193 S CA -1.082 57.196 58.200 0.129 0.000 0.947 193 S CB 1.375 64.619 63.200 0.074 0.000 1.053 193 S HN 0.615 nan 8.310 nan 0.000 0.482 194 N N 1.552 120.347 118.700 0.159 0.000 2.225 194 N HA 0.650 5.390 4.740 0.000 0.000 0.298 194 N C -1.317 174.265 175.510 0.119 0.000 1.076 194 N CA -0.454 52.698 53.050 0.170 0.000 0.792 194 N CB 2.321 40.977 38.487 0.282 0.000 1.498 194 N HN 0.671 nan 8.380 nan 0.000 0.474 195 I N 1.109 121.738 120.570 0.098 0.000 2.894 195 I HA 0.604 4.774 4.170 0.000 0.000 0.302 195 I C -1.736 174.422 176.117 0.068 0.000 1.188 195 I CA -0.884 60.459 61.300 0.071 0.000 1.014 195 I CB 2.117 40.146 38.000 0.048 0.000 1.242 195 I HN 0.453 nan 8.210 nan 0.000 0.430 196 I N 5.101 125.706 120.570 0.058 0.000 2.743 196 I HA 0.550 4.720 4.170 0.000 0.000 0.292 196 I C -1.156 174.989 176.117 0.046 0.000 1.343 196 I CA 0.241 61.575 61.300 0.056 0.000 1.038 196 I CB 2.257 40.297 38.000 0.066 0.000 1.311 196 I HN 0.667 nan 8.210 nan 0.000 0.426 197 T N 3.868 118.447 114.554 0.041 0.000 2.903 197 T HA 1.026 5.376 4.350 0.000 0.000 0.299 197 T C -0.956 173.769 174.700 0.041 0.000 1.093 197 T CA -0.179 61.943 62.100 0.036 0.000 1.002 197 T CB 1.802 70.680 68.868 0.016 0.000 1.127 197 T HN 1.360 nan 8.240 nan 0.000 0.488 198 A N 1.235 124.086 122.820 0.050 0.000 2.606 198 A HA 0.788 5.108 4.320 0.000 0.000 0.293 198 A C -0.428 177.194 177.584 0.063 0.000 1.082 198 A CA -0.921 51.148 52.037 0.053 0.000 0.685 198 A CB 1.591 20.629 19.000 0.063 0.000 1.284 198 A HN 0.846 nan 8.150 nan 0.000 0.408 199 S N -0.056 115.676 115.700 0.054 0.000 2.475 199 S HA 0.611 5.081 4.470 0.000 0.000 0.281 199 S C -0.641 174.012 174.600 0.089 0.000 1.198 199 S CA -0.300 57.937 58.200 0.062 0.000 1.063 199 S CB 0.736 63.955 63.200 0.031 0.000 0.972 199 S HN 0.847 nan 8.310 nan 0.000 0.486 200 V N 3.275 123.279 119.914 0.150 0.000 2.668 200 V HA 0.313 4.433 4.120 0.000 0.000 0.304 200 V C -0.965 175.232 176.094 0.172 0.000 1.071 200 V CA -0.958 61.424 62.300 0.136 0.000 0.894 200 V CB 2.214 34.111 31.823 0.125 0.000 1.008 200 V HN 0.754 nan 8.190 nan 0.000 0.425 201 D N 3.718 124.163 120.400 0.075 0.000 2.428 201 D HA 0.395 5.035 4.640 0.000 0.000 0.221 201 D C 1.054 177.335 176.300 -0.032 0.000 1.123 201 D CA -0.211 53.816 54.000 0.045 0.000 0.869 201 D CB 1.256 42.045 40.800 -0.017 0.000 1.032 201 D HN 0.436 nan 8.370 nan 0.000 0.506 202 L N 3.232 124.430 121.223 -0.041 0.000 2.079 202 L HA -0.156 4.184 4.340 0.000 0.000 0.210 202 L C 2.388 179.125 176.870 -0.221 0.000 1.081 202 L CA 0.949 55.723 54.840 -0.110 0.000 0.752 202 L CB -0.309 41.689 42.059 -0.103 0.000 0.896 202 L HN 0.442 nan 8.230 nan 0.000 0.433 203 K N 0.482 120.628 120.400 -0.425 0.000 2.147 203 K HA -0.182 4.138 4.320 0.000 0.000 0.205 203 K C 2.041 178.264 176.600 -0.630 0.000 1.049 203 K CA 1.350 57.039 56.287 -0.997 0.000 0.936 203 K CB 0.008 31.956 32.500 -0.921 0.000 0.722 203 K HN 0.303 nan 8.250 nan 0.000 0.446 204 A N 0.202 122.835 122.820 -0.311 0.000 2.016 204 A HA -0.006 4.314 4.320 0.000 0.000 0.217 204 A C 1.788 179.321 177.584 -0.085 0.000 1.162 204 A CA 0.873 52.807 52.037 -0.172 0.000 0.662 204 A CB -0.055 18.881 19.000 -0.107 0.000 0.812 204 A HN 0.237 nan 8.150 nan 0.000 0.450 205 I N -0.845 119.687 120.570 -0.063 0.000 2.729 205 I HA 0.166 4.336 4.170 0.000 0.000 0.256 205 I C 0.585 176.737 176.117 0.058 0.000 1.115 205 I CA 0.577 61.879 61.300 0.004 0.000 1.446 205 I CB -0.038 37.969 38.000 0.012 0.000 1.176 205 I HN 0.111 nan 8.210 nan 0.000 0.446 206 L N 1.559 122.836 121.223 0.090 0.000 2.358 206 L HA 0.432 4.772 4.340 0.000 0.000 0.268 206 L C -2.213 174.891 176.870 0.389 0.000 1.032 206 L CA -1.888 53.062 54.840 0.183 0.000 0.805 206 L CB 0.481 42.635 42.059 0.158 0.000 1.253 206 L HN -0.112 nan 8.230 nan 0.000 0.452 207 P HA 0.145 nan 4.420 nan 0.000 0.279 207 P C -0.196 177.153 177.300 0.082 0.000 1.282 207 P CA -0.418 62.846 63.100 0.273 0.000 0.788 207 P CB 0.861 32.644 31.700 0.139 0.000 1.139 208 E N -0.623 119.319 120.200 -0.429 0.000 2.110 208 E HA -0.142 4.208 4.350 0.000 0.000 0.193 208 E C -0.112 176.085 176.600 -0.671 0.000 0.988 208 E CA 1.449 57.255 56.400 -0.990 0.000 0.804 208 E CB -0.104 28.986 29.700 -1.017 0.000 0.745 208 E HN 0.463 nan 8.360 nan 0.000 0.458 209 W N 1.110 122.302 121.300 -0.180 0.000 2.376 209 W HA 0.341 5.002 4.660 0.000 0.000 0.312 209 W C -0.305 176.180 176.519 -0.058 0.000 1.060 209 W CA -0.789 56.496 57.345 -0.101 0.000 1.221 209 W CB 1.162 30.564 29.460 -0.097 0.000 1.281 209 W HN -0.235 nan 8.180 nan 0.000 0.456 210 V N 0.099 120.094 119.914 0.135 0.000 3.126 210 V HA 0.810 4.930 4.120 0.000 0.000 0.314 210 V C -0.390 175.719 176.094 0.024 0.000 1.138 210 V CA -1.116 61.218 62.300 0.056 0.000 1.034 210 V CB 1.859 33.676 31.823 -0.010 0.000 1.075 210 V HN 0.299 nan 8.190 nan 0.000 0.442 211 S N 0.807 116.474 115.700 -0.055 0.000 2.482 211 S HA 0.810 5.280 4.470 0.000 0.000 0.303 211 S C -0.405 174.011 174.600 -0.306 0.000 1.091 211 S CA -0.393 57.736 58.200 -0.118 0.000 1.057 211 S CB 1.549 64.693 63.200 -0.094 0.000 1.031 211 S HN 1.534 nan 8.310 nan 0.000 0.485 212 V N 0.519 120.217 119.914 -0.360 0.000 2.667 212 V HA 1.112 5.232 4.120 0.000 0.000 0.308 212 V C 0.299 176.010 176.094 -0.638 0.000 1.048 212 V CA -0.163 61.759 62.300 -0.629 0.000 0.928 212 V CB 1.006 32.499 31.823 -0.551 0.000 1.004 212 V HN 1.063 nan 8.190 nan 0.000 0.444 213 G N 1.904 109.937 108.800 -1.278 0.000 2.348 213 G HA2 0.546 4.506 3.960 0.000 0.000 0.296 213 G HA3 0.546 4.506 3.960 0.000 0.000 0.296 213 G C -1.974 172.016 174.900 -1.516 0.000 1.258 213 G CA -0.738 43.648 45.100 -1.191 0.000 0.868 213 G HN 0.737 nan 8.290 nan 0.000 0.488 214 F N 0.846 120.501 119.950 -0.493 0.000 2.561 214 F HA 0.821 5.348 4.527 0.000 0.000 0.321 214 F C 0.683 176.546 175.800 0.105 0.000 1.065 214 F CA -0.321 57.545 58.000 -0.222 0.000 0.934 214 F CB 2.669 41.440 39.000 -0.381 0.000 1.215 214 F HN 0.697 nan 8.300 nan 0.000 0.471 215 S N 0.422 116.278 115.700 0.259 0.000 2.618 215 S HA 1.000 5.470 4.470 0.000 0.000 0.277 215 S C -0.803 173.792 174.600 -0.009 0.000 1.138 215 S CA -0.447 57.805 58.200 0.087 0.000 0.844 215 S CB 2.088 65.209 63.200 -0.133 0.000 1.127 215 S HN 1.298 nan 8.310 nan 0.000 0.474 216 G N -0.969 107.830 108.800 -0.002 0.000 2.506 216 G HA2 0.740 4.700 3.960 0.000 0.000 0.292 216 G HA3 0.740 4.700 3.960 0.000 0.000 0.292 216 G C -0.617 174.277 174.900 -0.009 0.000 1.425 216 G CA -0.209 44.852 45.100 -0.064 0.000 0.788 216 G HN 1.543 nan 8.290 nan 0.000 0.490 217 G N -1.956 106.802 108.800 -0.070 0.000 2.677 217 G HA2 0.662 4.622 3.960 0.000 0.000 0.291 217 G HA3 0.662 4.622 3.960 0.000 0.000 0.291 217 G C -1.936 172.981 174.900 0.028 0.000 1.435 217 G CA -0.415 44.687 45.100 0.003 0.000 0.826 217 G HN 1.330 nan 8.290 nan 0.000 0.491 218 V N 1.163 121.119 119.914 0.070 0.000 2.445 218 V HA 0.512 4.632 4.120 0.000 0.000 0.283 218 V C 1.032 177.143 176.094 0.027 0.000 1.014 218 V CA 0.275 62.627 62.300 0.088 0.000 0.852 218 V CB 1.179 33.087 31.823 0.141 0.000 1.021 218 V HN 1.148 nan 8.190 nan 0.000 0.435 219 G N 3.149 111.922 108.800 -0.044 0.000 2.551 219 G HA2 -0.037 3.923 3.960 0.000 0.000 0.216 219 G HA3 -0.037 3.923 3.960 0.000 0.000 0.216 219 G C 0.521 175.365 174.900 -0.093 0.000 1.137 219 G CA 0.139 45.189 45.100 -0.083 0.000 0.798 219 G HN 0.606 nan 8.290 nan 0.000 0.536 220 N N -0.355 118.284 118.700 -0.101 0.000 2.540 220 N HA 0.409 5.149 4.740 0.000 0.000 0.275 220 N C 1.145 176.655 175.510 -0.000 0.000 1.053 220 N CA -0.106 52.892 53.050 -0.086 0.000 0.876 220 N CB 1.463 39.840 38.487 -0.182 0.000 1.284 220 N HN -0.052 nan 8.380 nan 0.000 0.518 221 A N 2.997 125.838 122.820 0.036 0.000 2.131 221 A HA -0.106 4.214 4.320 0.000 0.000 0.220 221 A C 1.998 179.630 177.584 0.079 0.000 1.158 221 A CA 1.837 53.927 52.037 0.089 0.000 0.665 221 A CB -0.336 18.691 19.000 0.046 0.000 0.795 221 A HN 0.739 nan 8.150 nan 0.000 0.460 222 A N -0.441 122.398 122.820 0.032 0.000 2.014 222 A HA -0.011 4.309 4.320 0.000 0.000 0.218 222 A C 1.285 178.898 177.584 0.048 0.000 1.163 222 A CA 1.084 53.136 52.037 0.024 0.000 0.652 222 A CB -0.119 18.876 19.000 -0.008 0.000 0.808 222 A HN 0.572 nan 8.150 nan 0.000 0.449 223 E N -0.765 119.462 120.200 0.045 0.000 3.269 223 E HA 0.251 4.601 4.350 0.000 0.000 0.221 223 E C -0.861 175.794 176.600 0.091 0.000 1.113 223 E CA -0.674 55.754 56.400 0.047 0.000 1.385 223 E CB 0.081 29.768 29.700 -0.022 0.000 1.345 223 E HN 0.522 nan 8.360 nan 0.000 0.435 224 F N 3.080 123.027 119.950 -0.004 0.000 2.553 224 F HA 0.008 4.535 4.527 0.000 0.000 0.356 224 F C 0.519 176.325 175.800 0.010 0.000 1.142 224 F CA 0.363 58.368 58.000 0.009 0.000 1.322 224 F CB 0.499 39.505 39.000 0.011 0.000 1.126 224 F HN 0.137 nan 8.300 nan 0.000 0.599 225 E N 2.209 121.814 120.200 -0.993 0.000 2.388 225 E HA 0.358 4.708 4.350 0.000 0.000 0.280 225 E C -1.631 174.279 176.600 -1.151 0.000 1.019 225 E CA -1.011 54.920 56.400 -0.781 0.000 0.806 225 E CB 1.334 30.804 29.700 -0.383 0.000 1.246 225 E HN 0.587 nan 8.360 nan 0.000 0.443 226 T N -0.570 113.566 114.554 -0.697 0.000 2.899 226 T HA 0.385 4.735 4.350 0.000 0.000 0.284 226 T C -0.174 174.184 174.700 -0.570 0.000 1.004 226 T CA -0.625 61.184 62.100 -0.486 0.000 1.043 226 T CB 0.767 69.567 68.868 -0.113 0.000 1.013 226 T HN 0.549 nan 8.240 nan 0.000 0.518 227 H N 1.253 120.331 119.070 0.013 0.000 2.429 227 H HA 0.309 4.865 4.556 0.000 0.000 0.231 227 H C -1.128 174.221 175.328 0.036 0.000 1.416 227 H CA -0.670 55.415 56.048 0.063 0.000 1.443 227 H CB 0.275 30.052 29.762 0.025 0.000 1.591 227 H HN 0.632 nan 8.280 nan 0.000 0.507 228 D N 2.092 122.577 120.400 0.142 0.000 2.193 228 D HA 0.163 4.803 4.640 0.000 0.000 0.244 228 D C 0.460 176.817 176.300 0.095 0.000 1.064 228 D CA -0.471 53.581 54.000 0.087 0.000 0.845 228 D CB 3.069 43.927 40.800 0.096 0.000 1.148 228 D HN 0.244 nan 8.370 nan 0.000 0.464 229 V N 1.523 121.410 119.914 -0.045 0.000 2.398 229 V HA 0.211 4.331 4.120 0.000 0.000 0.286 229 V C 0.250 176.458 176.094 0.190 0.000 1.026 229 V CA -0.507 61.770 62.300 -0.038 0.000 0.868 229 V CB 1.302 32.786 31.823 -0.565 0.000 0.982 229 V HN 0.322 nan 8.190 nan 0.000 0.443 230 L N 4.838 126.242 121.223 0.302 0.000 2.202 230 L HA 0.340 4.680 4.340 0.000 0.000 0.205 230 L C 1.261 178.403 176.870 0.455 0.000 1.083 230 L CA 1.598 56.652 54.840 0.356 0.000 0.790 230 L CB -0.535 41.662 42.059 0.230 0.000 0.942 230 L HN 1.091 nan 8.230 nan 0.000 0.452 231 S N -3.447 112.542 115.700 0.482 0.000 2.625 231 S HA 0.573 5.043 4.470 0.000 0.000 0.271 231 S C -1.964 173.051 174.600 0.691 0.000 1.161 231 S CA -0.785 57.664 58.200 0.416 0.000 0.820 231 S CB 2.039 65.405 63.200 0.276 0.000 1.137 231 S HN 0.080 nan 8.310 nan 0.000 0.470 232 W N 1.457 123.024 121.300 0.445 0.000 3.544 232 W HA 0.609 5.269 4.660 0.000 0.000 0.326 232 W C -2.739 174.040 176.519 0.433 0.000 1.137 232 W CA -1.261 56.444 57.345 0.601 0.000 1.252 232 W CB 0.970 30.974 29.460 0.906 0.000 1.302 232 W HN 0.858 nan 8.180 nan 0.000 0.467 233 Y N 7.304 127.803 120.300 0.332 0.000 2.393 233 Y HA 0.759 5.309 4.550 0.000 0.000 0.341 233 Y C -1.940 173.811 175.900 -0.248 0.000 0.988 233 Y CA -1.843 56.197 58.100 -0.100 0.000 1.078 233 Y CB 1.409 39.858 38.460 -0.018 0.000 1.203 233 Y HN 0.262 nan 8.280 nan 0.000 0.453 234 F N 3.901 122.828 119.950 -1.705 0.000 2.596 234 F HA 0.685 5.212 4.527 0.000 0.000 0.311 234 F C -1.544 173.398 175.800 -1.431 0.000 1.116 234 F CA -0.230 56.870 58.000 -1.499 0.000 0.957 234 F CB 1.980 39.901 39.000 -1.799 0.000 1.250 234 F HN 0.533 nan 8.300 nan 0.000 0.444 235 T N 2.587 116.234 114.554 -1.511 0.000 2.933 235 T HA 0.652 5.002 4.350 0.000 0.000 0.305 235 T C -1.112 173.097 174.700 -0.818 0.000 1.092 235 T CA -0.904 60.655 62.100 -0.901 0.000 1.008 235 T CB 1.573 70.131 68.868 -0.517 0.000 1.102 235 T HN 0.708 nan 8.240 nan 0.000 0.469 236 S N 2.074 117.552 115.700 -0.371 0.000 2.569 236 S HA 0.773 5.243 4.470 0.000 0.000 0.280 236 S C -1.414 173.164 174.600 -0.036 0.000 1.111 236 S CA -0.819 57.309 58.200 -0.120 0.000 0.887 236 S CB 2.093 65.336 63.200 0.071 0.000 1.095 236 S HN 0.852 nan 8.310 nan 0.000 0.476 237 N N 1.671 120.381 118.700 0.016 0.000 2.493 237 N HA 0.269 5.009 4.740 0.000 0.000 0.279 237 N C -1.828 173.702 175.510 0.035 0.000 1.082 237 N CA -0.490 52.567 53.050 0.012 0.000 0.963 237 N CB 1.379 39.859 38.487 -0.011 0.000 1.627 237 N HN 0.694 nan 8.380 nan 0.000 0.499 238 L N 2.728 123.967 121.223 0.027 0.000 2.281 238 L HA 0.535 4.875 4.340 0.000 0.000 0.285 238 L C 0.585 177.471 176.870 0.027 0.000 1.074 238 L CA 0.547 55.407 54.840 0.033 0.000 0.817 238 L CB 0.808 42.876 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