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 1qot_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 0.000 174.598 174.600 -0.003 0.000 1.055 3 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 3 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 4 D N 1.048 121.442 120.400 -0.011 0.000 2.357 4 D HA 0.271 4.911 4.640 0.000 0.000 0.242 4 D C -0.064 176.232 176.300 -0.007 0.000 1.153 4 D CA -0.127 53.862 54.000 -0.018 0.000 0.918 4 D CB 0.789 41.564 40.800 -0.043 0.000 1.181 4 D HN 0.540 nan 8.370 nan 0.000 0.435 5 D N -0.651 119.748 120.400 -0.001 0.000 2.158 5 D HA -0.054 4.586 4.640 0.000 0.000 0.197 5 D C 0.192 176.513 176.300 0.034 0.000 0.995 5 D CA 1.229 55.241 54.000 0.020 0.000 0.846 5 D CB 0.178 40.989 40.800 0.018 0.000 0.941 5 D HN 0.166 nan 8.370 nan 0.000 0.456 6 L N -1.464 119.763 121.223 0.007 0.000 2.612 6 L HA 0.450 4.790 4.340 0.000 0.000 0.256 6 L C -1.926 174.881 176.870 -0.105 0.000 0.949 6 L CA -0.451 54.397 54.840 0.012 0.000 0.867 6 L CB 2.113 44.234 42.059 0.104 0.000 1.417 6 L HN -0.123 nan 8.230 nan 0.000 0.414 7 S N 2.912 118.531 115.700 -0.136 0.000 2.584 7 S HA 0.718 5.189 4.470 0.000 0.000 0.282 7 S C -1.245 173.192 174.600 -0.272 0.000 1.138 7 S CA -0.630 57.373 58.200 -0.330 0.000 0.987 7 S CB 0.477 63.548 63.200 -0.216 0.000 1.137 7 S HN 1.090 nan 8.310 nan 0.000 0.457 8 F N 1.092 120.758 119.950 -0.473 0.000 2.593 8 F HA 0.930 5.458 4.527 0.000 0.000 0.320 8 F C -0.743 174.683 175.800 -0.624 0.000 1.060 8 F CA -1.174 56.484 58.000 -0.570 0.000 0.940 8 F CB 1.299 39.798 39.000 -0.835 0.000 1.268 8 F HN 0.680 nan 8.300 nan 0.000 0.475 9 N N 0.808 119.357 118.700 -0.252 0.000 2.369 9 N HA 0.575 5.315 4.740 0.000 0.000 0.287 9 N C -2.387 172.964 175.510 -0.265 0.000 1.067 9 N CA -0.440 52.519 53.050 -0.152 0.000 0.888 9 N CB 1.320 39.884 38.487 0.128 0.000 1.616 9 N HN 0.530 nan 8.380 nan 0.000 0.482 10 F N 1.734 121.752 119.950 0.113 0.000 2.445 10 F HA 0.384 4.911 4.527 0.000 0.000 0.348 10 F C 0.808 176.549 175.800 -0.098 0.000 1.125 10 F CA -1.012 56.940 58.000 -0.080 0.000 0.983 10 F CB 1.715 40.531 39.000 -0.307 0.000 1.198 10 F HN 0.501 nan 8.300 nan 0.000 0.436 11 D N 1.659 122.120 120.400 0.101 0.000 2.333 11 D HA -0.018 4.622 4.640 0.000 0.000 0.208 11 D C 0.824 177.140 176.300 0.027 0.000 0.984 11 D CA 0.851 54.894 54.000 0.071 0.000 0.873 11 D CB 0.756 41.596 40.800 0.066 0.000 0.935 11 D HN 0.346 nan 8.370 nan 0.000 0.521 12 K N 0.133 120.498 120.400 -0.058 0.000 2.579 12 K HA 0.265 4.585 4.320 0.000 0.000 0.284 12 K C -1.968 174.506 176.600 -0.210 0.000 0.990 12 K CA -0.628 55.633 56.287 -0.044 0.000 0.880 12 K CB 0.776 33.312 32.500 0.061 0.000 1.488 12 K HN -0.243 nan 8.250 nan 0.000 0.425 13 F N 0.403 120.424 119.950 0.118 0.000 2.507 13 F HA 0.522 5.049 4.527 0.000 0.000 0.327 13 F C 0.345 176.179 175.800 0.056 0.000 1.068 13 F CA -0.787 57.247 58.000 0.057 0.000 0.965 13 F CB 2.139 41.181 39.000 0.070 0.000 1.192 13 F HN 0.351 nan 8.300 nan 0.000 0.476 14 V N -0.064 119.983 119.914 0.221 0.000 2.630 14 V HA 0.650 4.770 4.120 0.000 0.000 0.305 14 V C -2.838 173.334 176.094 0.131 0.000 1.046 14 V CA -3.164 59.221 62.300 0.142 0.000 0.934 14 V CB 1.378 33.260 31.823 0.099 0.000 1.003 14 V HN 0.474 nan 8.190 nan 0.000 0.451 15 P HA 0.185 nan 4.420 nan 0.000 0.263 15 P C -0.173 177.139 177.300 0.021 0.000 1.195 15 P CA 0.719 63.829 63.100 0.018 0.000 0.762 15 P CB -0.221 31.482 31.700 0.004 0.000 0.799 16 N N 0.350 119.036 118.700 -0.024 0.000 2.746 16 N HA -0.227 4.513 4.740 0.000 0.000 0.250 16 N C -0.286 175.321 175.510 0.161 0.000 1.055 16 N CA 0.357 53.431 53.050 0.041 0.000 0.699 16 N CB -1.062 37.427 38.487 0.003 0.000 0.919 16 N HN 0.556 nan 8.380 nan 0.000 0.548 17 Q N 0.790 120.749 119.800 0.265 0.000 2.255 17 Q HA 0.030 4.370 4.340 0.000 0.000 0.280 17 Q C 0.693 176.788 176.000 0.158 0.000 1.068 17 Q CA 0.342 56.255 55.803 0.183 0.000 0.911 17 Q CB 0.603 29.443 28.738 0.169 0.000 1.157 17 Q HN 0.287 nan 8.270 nan 0.000 0.380 18 K N 2.141 122.591 120.400 0.083 0.000 2.525 18 K HA -0.055 4.265 4.320 0.000 0.000 0.192 18 K C 0.345 176.933 176.600 -0.021 0.000 1.029 18 K CA 0.640 56.953 56.287 0.044 0.000 1.029 18 K CB 0.222 32.742 32.500 0.033 0.000 0.814 18 K HN 0.611 nan 8.250 nan 0.000 0.503 19 N N 0.212 118.893 118.700 -0.032 0.000 2.238 19 N HA 0.044 4.784 4.740 0.000 0.000 0.222 19 N C -0.462 174.957 175.510 -0.152 0.000 1.133 19 N CA -0.025 52.968 53.050 -0.094 0.000 0.854 19 N CB 0.485 38.996 38.487 0.040 0.000 1.041 19 N HN -0.086 nan 8.380 nan 0.000 0.510 20 I N 1.401 121.853 120.570 -0.197 0.000 2.447 20 I HA 0.382 4.552 4.170 0.000 0.000 0.287 20 I C -0.338 175.446 176.117 -0.555 0.000 1.023 20 I CA -0.815 60.269 61.300 -0.361 0.000 1.083 20 I CB 1.990 39.685 38.000 -0.508 0.000 1.245 20 I HN -0.038 nan 8.210 nan 0.000 0.434 21 I N 6.137 126.445 120.570 -0.437 0.000 2.325 21 I HA 0.235 4.405 4.170 0.000 0.000 0.291 21 I C -0.599 175.283 176.117 -0.391 0.000 1.019 21 I CA -0.327 60.786 61.300 -0.311 0.000 1.302 21 I CB 0.571 38.470 38.000 -0.168 0.000 1.401 21 I HN 0.262 nan 8.210 nan 0.000 0.485 22 F N 5.141 125.081 119.950 -0.016 0.000 2.410 22 F HA 0.432 4.959 4.527 0.000 0.000 0.349 22 F C 0.380 176.173 175.800 -0.011 0.000 1.117 22 F CA -0.405 57.587 58.000 -0.014 0.000 1.104 22 F CB 0.959 39.947 39.000 -0.020 0.000 1.122 22 F HN 0.387 nan 8.300 nan 0.000 0.483 23 Q N 1.617 121.509 119.800 0.154 0.000 2.394 23 Q HA 0.637 4.977 4.340 0.000 0.000 0.273 23 Q C 0.441 176.488 176.000 0.078 0.000 1.089 23 Q CA -0.635 55.218 55.803 0.085 0.000 0.812 23 Q CB 2.535 31.297 28.738 0.040 0.000 1.353 23 Q HN 0.907 nan 8.270 nan 0.000 0.438 24 G N 2.098 110.927 108.800 0.048 0.000 2.547 24 G HA2 -0.292 3.669 3.960 0.000 0.000 0.271 24 G HA3 -0.292 3.669 3.960 0.000 0.000 0.271 24 G C -0.157 174.770 174.900 0.044 0.000 1.209 24 G CA 0.199 45.321 45.100 0.036 0.000 0.959 24 G HN 0.755 nan 8.290 nan 0.000 0.563 25 D N 1.838 122.263 120.400 0.042 0.000 2.328 25 D HA 0.407 5.047 4.640 0.000 0.000 0.226 25 D C 1.470 177.794 176.300 0.041 0.000 1.066 25 D CA 0.896 54.917 54.000 0.036 0.000 0.861 25 D CB -0.206 40.620 40.800 0.043 0.000 0.912 25 D HN 0.869 nan 8.370 nan 0.000 0.521 26 A N 1.079 123.947 122.820 0.080 0.000 2.483 26 A HA 0.430 4.750 4.320 0.000 0.000 0.238 26 A C 0.713 178.316 177.584 0.031 0.000 1.070 26 A CA 0.094 52.206 52.037 0.123 0.000 0.770 26 A CB 0.302 19.443 19.000 0.234 0.000 1.008 26 A HN 0.207 nan 8.150 nan 0.000 0.497 27 S N -0.415 115.247 115.700 -0.063 0.000 2.645 27 S HA 0.454 4.924 4.470 0.000 0.000 0.268 27 S C -1.084 173.387 174.600 -0.214 0.000 1.110 27 S CA -0.085 57.868 58.200 -0.411 0.000 0.823 27 S CB 0.737 63.755 63.200 -0.302 0.000 1.091 27 S HN 2.125 nan 8.310 nan 0.000 0.466 28 V N 2.220 121.975 119.914 -0.265 0.000 2.384 28 V HA 0.783 4.903 4.120 0.000 0.000 0.287 28 V C 0.376 176.441 176.094 -0.047 0.000 1.020 28 V CA 0.333 62.587 62.300 -0.076 0.000 0.850 28 V CB 1.028 32.878 31.823 0.045 0.000 0.987 28 V HN 1.589 nan 8.190 nan 0.000 0.436 29 S N 3.967 119.666 115.700 -0.002 0.000 2.596 29 S HA 0.078 4.548 4.470 0.000 0.000 0.260 29 S C 1.389 176.008 174.600 0.032 0.000 1.336 29 S CA 0.342 58.550 58.200 0.013 0.000 0.993 29 S CB 0.847 64.067 63.200 0.034 0.000 0.923 29 S HN 1.376 nan 8.310 nan 0.000 0.567 30 T N -2.566 112.005 114.554 0.028 0.000 3.072 30 T HA -0.035 4.315 4.350 0.000 0.000 0.266 30 T C 1.368 176.099 174.700 0.052 0.000 1.127 30 T CA 1.035 63.156 62.100 0.035 0.000 1.107 30 T CB -1.286 67.596 68.868 0.024 0.000 0.910 30 T HN 0.771 nan 8.240 nan 0.000 0.513 31 T N -0.545 114.046 114.554 0.061 0.000 3.148 31 T HA 0.431 4.781 4.350 0.000 0.000 0.253 31 T C 1.718 176.477 174.700 0.100 0.000 1.134 31 T CA 0.154 62.297 62.100 0.072 0.000 1.051 31 T CB -0.360 68.549 68.868 0.070 0.000 0.959 31 T HN 0.791 nan 8.240 nan 0.000 0.525 32 G N 0.989 109.860 108.800 0.118 0.000 2.149 32 G HA2 -0.161 3.799 3.960 0.000 0.000 0.235 32 G HA3 -0.161 3.799 3.960 0.000 0.000 0.235 32 G C 0.035 175.097 174.900 0.269 0.000 1.018 32 G CA 0.032 45.239 45.100 0.178 0.000 0.728 32 G HN 1.058 nan 8.290 nan 0.000 0.508 33 V N -0.228 119.808 119.914 0.203 0.000 2.513 33 V HA 0.844 4.964 4.120 0.000 0.000 0.299 33 V C 0.289 176.420 176.094 0.062 0.000 1.035 33 V CA -1.247 61.176 62.300 0.205 0.000 0.889 33 V CB 1.704 33.614 31.823 0.145 0.000 0.988 33 V HN 0.953 nan 8.190 nan 0.000 0.440 34 L N 6.369 127.518 121.223 -0.122 0.000 2.342 34 L HA 0.456 4.796 4.340 0.000 0.000 0.285 34 L C 0.260 177.044 176.870 -0.144 0.000 1.095 34 L CA 0.610 55.252 54.840 -0.330 0.000 0.843 34 L CB 0.570 42.089 42.059 -0.901 0.000 1.201 34 L HN 0.815 nan 8.230 nan 0.000 0.445 35 Q N 4.310 124.078 119.800 -0.053 0.000 2.503 35 Q HA 0.131 4.471 4.340 0.000 0.000 0.227 35 Q C 1.266 177.278 176.000 0.021 0.000 1.109 35 Q CA -0.047 55.760 55.803 0.007 0.000 0.922 35 Q CB 1.331 30.091 28.738 0.037 0.000 1.249 35 Q HN 0.803 nan 8.270 nan 0.000 0.530 36 V N 0.206 120.127 119.914 0.010 0.000 2.594 36 V HA -0.081 4.039 4.120 0.000 0.000 0.253 36 V C 0.713 176.845 176.094 0.064 0.000 1.069 36 V CA 1.377 63.696 62.300 0.032 0.000 1.082 36 V CB 0.293 32.114 31.823 -0.003 0.000 0.680 36 V HN 0.487 nan 8.190 nan 0.000 0.469 37 T N 1.292 115.908 114.554 0.103 0.000 2.797 37 T HA 0.323 4.673 4.350 0.000 0.000 0.279 37 T C -0.381 174.410 174.700 0.152 0.000 0.991 37 T CA -0.556 61.627 62.100 0.138 0.000 0.979 37 T CB 1.324 70.344 68.868 0.253 0.000 0.943 37 T HN 0.602 nan 8.240 nan 0.000 0.444 38 K N 3.039 123.527 120.400 0.146 0.000 2.484 38 K HA 0.237 4.557 4.320 0.000 0.000 0.280 38 K C -0.315 176.441 176.600 0.261 0.000 1.013 38 K CA -0.221 56.155 56.287 0.149 0.000 1.029 38 K CB 0.255 32.820 32.500 0.108 0.000 0.902 38 K HN 0.394 nan 8.250 nan 0.000 0.481 39 V N 3.637 123.681 119.914 0.216 0.000 2.349 39 V HA 0.514 4.634 4.120 0.000 0.000 0.284 39 V C -0.824 175.317 176.094 0.077 0.000 1.014 39 V CA -0.052 62.417 62.300 0.282 0.000 0.826 39 V CB 1.039 33.062 31.823 0.333 0.000 1.009 39 V HN 0.888 nan 8.190 nan 0.000 0.431 40 S N 4.143 119.816 115.700 -0.045 0.000 2.704 40 S HA 0.821 5.291 4.470 0.000 0.000 0.296 40 S C 1.081 175.600 174.600 -0.135 0.000 1.138 40 S CA -0.148 58.010 58.200 -0.071 0.000 0.875 40 S CB 1.687 64.860 63.200 -0.046 0.000 1.151 40 S HN 1.329 nan 8.310 nan 0.000 0.500 41 K N 0.184 120.531 120.400 -0.089 0.000 1.977 41 K HA 0.065 4.385 4.320 0.000 0.000 0.218 41 K C -1.679 174.848 176.600 -0.122 0.000 1.051 41 K CA 1.755 57.988 56.287 -0.089 0.000 0.953 41 K CB -2.668 29.798 32.500 -0.056 0.000 0.727 41 K HN 0.736 nan 8.250 nan 0.000 0.445 42 P HA 0.249 nan 4.420 nan 0.000 0.291 42 P C -0.850 176.360 177.300 -0.151 0.000 1.378 42 P CA -0.372 62.661 63.100 -0.111 0.000 0.853 42 P CB 0.951 32.610 31.700 -0.069 0.000 1.002 43 T N 0.654 115.057 114.554 -0.251 0.000 2.866 43 T HA 0.170 4.520 4.350 0.000 0.000 0.293 43 T C 0.287 174.921 174.700 -0.111 0.000 1.005 43 T CA 0.090 61.987 62.100 -0.339 0.000 1.162 43 T CB -0.112 68.362 68.868 -0.656 0.000 0.968 43 T HN 0.320 nan 8.240 nan 0.000 0.530 44 T N 2.222 116.762 114.554 -0.022 0.000 2.930 44 T HA 0.476 4.826 4.350 0.000 0.000 0.290 44 T C 0.220 174.971 174.700 0.086 0.000 1.052 44 T CA -0.589 61.528 62.100 0.028 0.000 1.017 44 T CB 1.478 70.352 68.868 0.011 0.000 1.137 44 T HN 0.813 nan 8.240 nan 0.000 0.511 45 T N 2.582 117.168 114.554 0.053 0.000 2.937 45 T HA 0.435 4.785 4.350 0.000 0.000 0.316 45 T C -0.331 174.405 174.700 0.060 0.000 1.079 45 T CA 0.303 62.432 62.100 0.048 0.000 1.131 45 T CB 0.419 69.294 68.868 0.013 0.000 1.000 45 T HN 0.619 nan 8.240 nan 0.000 0.549 46 S N 1.939 117.677 115.700 0.063 0.000 2.547 46 S HA 0.705 5.175 4.470 0.000 0.000 0.270 46 S C -1.759 172.866 174.600 0.042 0.000 1.150 46 S CA -0.828 57.410 58.200 0.063 0.000 0.850 46 S CB 0.793 64.057 63.200 0.106 0.000 1.118 46 S HN 0.582 nan 8.310 nan 0.000 0.461 47 I N 2.179 122.768 120.570 0.032 0.000 2.607 47 I HA 0.665 4.835 4.170 0.000 0.000 0.290 47 I C 0.066 176.197 176.117 0.022 0.000 1.129 47 I CA -0.606 60.704 61.300 0.017 0.000 1.042 47 I CB 2.335 40.335 38.000 0.000 0.000 1.242 47 I HN 0.803 nan 8.210 nan 0.000 0.421 48 G N 5.156 113.969 108.800 0.021 0.000 2.718 48 G HA2 0.758 4.718 3.960 0.000 0.000 0.295 48 G HA3 0.758 4.718 3.960 0.000 0.000 0.295 48 G C -1.604 173.318 174.900 0.037 0.000 1.421 48 G CA -0.712 44.411 45.100 0.039 0.000 0.902 48 G HN 0.500 nan 8.290 nan 0.000 0.501 49 R N -0.376 120.162 120.500 0.062 0.000 2.651 49 R HA 0.748 5.088 4.340 0.000 0.000 0.278 49 R C -1.172 175.179 176.300 0.085 0.000 1.010 49 R CA -0.952 55.200 56.100 0.087 0.000 0.896 49 R CB 2.659 32.999 30.300 0.067 0.000 1.211 49 R HN 0.817 nan 8.270 nan 0.000 0.456 50 A N 3.783 126.638 122.820 0.058 0.000 2.353 50 A HA 0.647 4.967 4.320 0.000 0.000 0.299 50 A C -0.887 176.628 177.584 -0.115 0.000 1.089 50 A CA -0.675 51.308 52.037 -0.091 0.000 0.736 50 A CB 0.905 19.840 19.000 -0.108 0.000 1.195 50 A HN 0.555 nan 8.150 nan 0.000 0.447 51 L N 1.535 122.669 121.223 -0.148 0.000 2.333 51 L HA 0.469 4.809 4.340 0.000 0.000 0.269 51 L C -0.416 176.443 176.870 -0.018 0.000 1.010 51 L CA -1.087 53.688 54.840 -0.110 0.000 0.818 51 L CB 1.510 43.495 42.059 -0.124 0.000 1.306 51 L HN 0.756 nan 8.230 nan 0.000 0.430 52 Y N 1.225 121.505 120.300 -0.033 0.000 2.442 52 Y HA 0.180 4.730 4.550 0.000 0.000 0.330 52 Y C 1.136 176.949 175.900 -0.144 0.000 1.129 52 Y CA -0.080 57.953 58.100 -0.111 0.000 1.365 52 Y CB 1.481 39.781 38.460 -0.267 0.000 1.233 52 Y HN 0.725 nan 8.280 nan 0.000 0.529 53 A N 5.191 127.584 122.820 -0.713 0.000 2.032 53 A HA 0.057 4.377 4.320 0.000 0.000 0.221 53 A C 1.147 178.406 177.584 -0.543 0.000 1.165 53 A CA 1.449 53.143 52.037 -0.572 0.000 0.645 53 A CB -0.960 17.759 19.000 -0.469 0.000 0.807 53 A HN 0.923 nan 8.150 nan 0.000 0.453 54 A N -0.389 121.950 122.820 -0.800 0.000 2.324 54 A HA 0.659 4.979 4.320 0.000 0.000 0.330 54 A C -2.728 174.823 177.584 -0.055 0.000 1.165 54 A CA -1.816 50.024 52.037 -0.329 0.000 0.813 54 A CB 0.533 19.405 19.000 -0.214 0.000 1.197 54 A HN 0.157 nan 8.150 nan 0.000 0.484 55 P HA 0.460 nan 4.420 nan 0.000 0.274 55 P C -0.913 176.600 177.300 0.354 0.000 1.237 55 P CA 0.016 63.216 63.100 0.167 0.000 0.793 55 P CB 0.555 32.348 31.700 0.154 0.000 0.977 56 I N 0.796 121.553 120.570 0.312 0.000 2.545 56 I HA 0.257 4.427 4.170 0.000 0.000 0.292 56 I C 0.243 176.296 176.117 -0.105 0.000 1.040 56 I CA -0.751 60.662 61.300 0.188 0.000 1.068 56 I CB 1.970 40.029 38.000 0.100 0.000 1.251 56 I HN 0.233 nan 8.210 nan 0.000 0.424 57 Q N 4.649 124.109 119.800 -0.566 0.000 2.344 57 Q HA 0.194 4.534 4.340 0.000 0.000 0.253 57 Q C 0.426 176.157 176.000 -0.449 0.000 1.050 57 Q CA -0.075 55.067 55.803 -1.100 0.000 0.912 57 Q CB 0.792 28.667 28.738 -1.438 0.000 1.258 57 Q HN 0.656 nan 8.270 nan 0.000 0.443 58 I N 5.830 126.219 120.570 -0.302 0.000 3.059 58 I HA 0.088 4.258 4.170 0.000 0.000 0.270 58 I C -0.488 175.725 176.117 0.160 0.000 1.238 58 I CA 0.511 61.804 61.300 -0.011 0.000 1.478 58 I CB 0.255 38.297 38.000 0.071 0.000 1.097 58 I HN 0.630 nan 8.210 nan 0.000 0.455 59 W N -1.017 120.177 121.300 -0.177 0.000 3.153 59 W HA 0.413 5.073 4.660 0.000 0.000 0.316 59 W C -1.889 174.540 176.519 -0.150 0.000 1.255 59 W CA -1.157 56.122 57.345 -0.109 0.000 1.192 59 W CB 0.326 29.759 29.460 -0.046 0.000 1.400 59 W HN -0.228 nan 8.180 nan 0.000 0.568 60 D N 0.995 121.455 120.400 0.100 0.000 2.408 60 D HA 0.331 4.971 4.640 0.000 0.000 0.243 60 D C 1.129 177.483 176.300 0.090 0.000 1.075 60 D CA -0.212 53.741 54.000 -0.079 0.000 0.832 60 D CB 2.296 43.082 40.800 -0.023 0.000 1.162 60 D HN 0.352 nan 8.370 nan 0.000 0.515 61 S N 3.133 118.768 115.700 -0.109 0.000 2.428 61 S HA -0.085 4.385 4.470 0.000 0.000 0.230 61 S C 2.001 176.664 174.600 0.104 0.000 1.014 61 S CA 0.341 58.600 58.200 0.099 0.000 0.957 61 S CB -0.293 62.887 63.200 -0.032 0.000 0.784 61 S HN 0.604 nan 8.310 nan 0.000 0.499 62 I N 2.665 123.262 120.570 0.044 0.000 2.110 62 I HA -0.160 4.010 4.170 0.000 0.000 0.236 62 I C 3.069 179.223 176.117 0.061 0.000 1.068 62 I CA 1.744 63.072 61.300 0.046 0.000 1.333 62 I CB -1.058 36.959 38.000 0.028 0.000 1.054 62 I HN 0.489 nan 8.210 nan 0.000 0.402 63 T N -1.983 112.609 114.554 0.062 0.000 2.978 63 T HA 0.222 4.572 4.350 0.000 0.000 0.262 63 T C 1.669 176.421 174.700 0.086 0.000 1.063 63 T CA 0.749 62.887 62.100 0.063 0.000 1.140 63 T CB 0.267 69.165 68.868 0.049 0.000 0.886 63 T HN 0.600 nan 8.240 nan 0.000 0.470 64 G N 1.458 110.340 108.800 0.137 0.000 2.213 64 G HA2 -0.228 3.732 3.960 0.000 0.000 0.236 64 G HA3 -0.228 3.732 3.960 0.000 0.000 0.236 64 G C 0.078 175.067 174.900 0.148 0.000 0.991 64 G CA -0.081 45.112 45.100 0.155 0.000 0.629 64 G HN 0.653 nan 8.290 nan 0.000 0.517 65 K N 0.420 120.896 120.400 0.128 0.000 2.527 65 K HA 0.395 4.715 4.320 0.000 0.000 0.278 65 K C 0.156 176.858 176.600 0.169 0.000 0.981 65 K CA 0.341 56.694 56.287 0.111 0.000 1.009 65 K CB 1.278 33.825 32.500 0.078 0.000 0.895 65 K HN 0.112 nan 8.250 nan 0.000 0.493 66 V N 2.003 122.002 119.914 0.142 0.000 2.555 66 V HA 0.401 4.521 4.120 0.000 0.000 0.302 66 V C -0.113 176.090 176.094 0.180 0.000 1.038 66 V CA -1.082 61.334 62.300 0.193 0.000 0.887 66 V CB 1.686 33.603 31.823 0.157 0.000 0.991 66 V HN 0.920 nan 8.190 nan 0.000 0.434 67 A N 3.171 126.119 122.820 0.214 0.000 2.388 67 A HA 0.673 4.993 4.320 0.000 0.000 0.257 67 A C 0.321 178.085 177.584 0.301 0.000 1.095 67 A CA -0.081 52.077 52.037 0.201 0.000 0.791 67 A CB 0.458 19.562 19.000 0.174 0.000 1.029 67 A HN 0.741 nan 8.150 nan 0.000 0.489 68 S N 0.370 116.189 115.700 0.199 0.000 2.509 68 S HA 0.781 5.251 4.470 0.000 0.000 0.297 68 S C -0.712 173.984 174.600 0.160 0.000 1.118 68 S CA -0.288 58.001 58.200 0.149 0.000 1.074 68 S CB 0.614 63.806 63.200 -0.013 0.000 1.038 68 S HN 0.776 nan 8.310 nan 0.000 0.498 69 F N 0.030 120.017 119.950 0.060 0.000 2.643 69 F HA 0.962 5.489 4.527 0.000 0.000 0.314 69 F C -0.752 174.960 175.800 -0.147 0.000 1.096 69 F CA -1.378 56.529 58.000 -0.156 0.000 0.953 69 F CB 0.924 39.806 39.000 -0.195 0.000 1.345 69 F HN 0.622 nan 8.300 nan 0.000 0.468 70 A N 0.903 123.669 122.820 -0.090 0.000 2.549 70 A HA 0.789 5.109 4.320 0.000 0.000 0.297 70 A C -1.212 176.317 177.584 -0.091 0.000 1.061 70 A CA -0.547 51.450 52.037 -0.067 0.000 0.690 70 A CB 1.714 20.670 19.000 -0.074 0.000 1.287 70 A HN 1.145 nan 8.150 nan 0.000 0.402 71 T N -0.102 114.505 114.554 0.089 0.000 2.894 71 T HA 0.722 5.072 4.350 0.000 0.000 0.309 71 T C -1.210 173.637 174.700 0.245 0.000 1.208 71 T CA -0.133 62.080 62.100 0.188 0.000 1.016 71 T CB 1.519 70.591 68.868 0.340 0.000 1.192 71 T HN 1.410 nan 8.240 nan 0.000 0.491 72 S N 2.418 118.368 115.700 0.416 0.000 2.548 72 S HA 0.903 5.373 4.470 0.000 0.000 0.276 72 S C -1.709 173.215 174.600 0.539 0.000 1.129 72 S CA -0.671 57.699 58.200 0.284 0.000 0.931 72 S CB 0.491 63.831 63.200 0.232 0.000 1.068 72 S HN 0.694 nan 8.310 nan 0.000 0.480 73 F N 0.268 120.411 119.950 0.322 0.000 2.703 73 F HA 0.765 5.292 4.527 0.000 0.000 0.308 73 F C -0.964 174.966 175.800 0.218 0.000 1.126 73 F CA -0.868 57.339 58.000 0.344 0.000 0.959 73 F CB 1.012 40.246 39.000 0.391 0.000 1.297 73 F HN 0.301 nan 8.300 nan 0.000 0.441 74 S N 2.208 118.147 115.700 0.398 0.000 2.478 74 S HA 0.806 5.276 4.470 0.000 0.000 0.312 74 S C -1.163 173.631 174.600 0.323 0.000 1.094 74 S CA -0.620 57.713 58.200 0.221 0.000 1.081 74 S CB 1.187 64.458 63.200 0.118 0.000 1.007 74 S HN 0.740 nan 8.310 nan 0.000 0.475 75 F N 0.497 120.489 119.950 0.070 0.000 2.620 75 F HA 0.955 5.482 4.527 0.000 0.000 0.320 75 F C -1.322 174.529 175.800 0.085 0.000 1.069 75 F CA -1.272 56.758 58.000 0.050 0.000 0.953 75 F CB 0.871 39.867 39.000 -0.006 0.000 1.322 75 F HN 0.273 nan 8.300 nan 0.000 0.479 76 V N 1.903 121.921 119.914 0.173 0.000 2.760 76 V HA 0.598 4.718 4.120 0.000 0.000 0.309 76 V C -1.206 175.054 176.094 0.277 0.000 1.077 76 V CA -0.814 61.561 62.300 0.125 0.000 0.910 76 V CB 1.886 33.769 31.823 0.100 0.000 1.008 76 V HN 0.795 nan 8.190 nan 0.000 0.424 77 V N 4.521 124.647 119.914 0.353 0.000 2.357 77 V HA 0.435 4.555 4.120 0.000 0.000 0.281 77 V C -0.172 176.133 176.094 0.352 0.000 1.015 77 V CA -0.693 61.806 62.300 0.332 0.000 0.827 77 V CB 1.557 33.697 31.823 0.528 0.000 1.018 77 V HN 0.829 nan 8.190 nan 0.000 0.432 78 K N 4.080 124.566 120.400 0.143 0.000 2.316 78 K HA 0.779 5.099 4.320 0.000 0.000 0.267 78 K C -0.154 176.512 176.600 0.110 0.000 1.025 78 K CA -0.327 56.050 56.287 0.150 0.000 0.896 78 K CB 1.387 33.945 32.500 0.097 0.000 1.124 78 K HN 0.740 nan 8.250 nan 0.000 0.451 79 A N 3.677 126.633 122.820 0.227 0.000 2.306 79 A HA 0.223 4.543 4.320 0.000 0.000 0.314 79 A C 0.180 177.873 177.584 0.183 0.000 1.164 79 A CA -0.606 51.538 52.037 0.178 0.000 0.822 79 A CB 0.660 19.820 19.000 0.267 0.000 1.130 79 A HN 0.882 nan 8.150 nan 0.000 0.496 80 D N 1.073 121.595 120.400 0.203 0.000 2.084 80 D HA -0.049 4.591 4.640 0.000 0.000 0.196 80 D C 0.921 177.298 176.300 0.129 0.000 0.985 80 D CA 1.453 55.559 54.000 0.177 0.000 0.826 80 D CB 0.082 41.002 40.800 0.200 0.000 0.978 80 D HN 0.608 nan 8.370 nan 0.000 0.456 81 K N 0.165 120.644 120.400 0.131 0.000 2.731 81 K HA 0.203 4.523 4.320 0.000 0.000 0.284 81 K C 1.628 178.308 176.600 0.133 0.000 1.027 81 K CA 0.092 56.444 56.287 0.107 0.000 1.040 81 K CB 0.203 32.759 32.500 0.094 0.000 1.334 81 K HN -0.025 nan 8.250 nan 0.000 0.498 82 S N -0.538 115.238 115.700 0.126 0.000 2.527 82 S HA -0.011 4.459 4.470 0.000 0.000 0.222 82 S C -0.047 174.718 174.600 0.275 0.000 0.985 82 S CA 0.550 58.846 58.200 0.161 0.000 0.921 82 S CB 0.064 63.331 63.200 0.113 0.000 0.772 82 S HN 0.464 nan 8.310 nan 0.000 0.529 83 D N -1.045 119.476 120.400 0.202 0.000 2.547 83 D HA 0.770 5.410 4.640 0.000 0.000 0.231 83 D C -0.192 176.144 176.300 0.060 0.000 1.099 83 D CA -0.086 53.999 54.000 0.142 0.000 0.901 83 D CB 2.046 42.907 40.800 0.102 0.000 1.478 83 D HN 0.310 nan 8.370 nan 0.000 0.471 84 G N -0.800 107.962 108.800 -0.064 0.000 2.727 84 G HA2 0.675 4.635 3.960 0.000 0.000 0.289 84 G HA3 0.675 4.635 3.960 0.000 0.000 0.289 84 G C -1.352 173.529 174.900 -0.032 0.000 1.418 84 G CA -0.597 44.466 45.100 -0.061 0.000 0.818 84 G HN 0.732 nan 8.290 nan 0.000 0.486 85 V N -3.354 116.566 119.914 0.009 0.000 3.147 85 V HA 0.683 4.803 4.120 0.000 0.000 0.306 85 V C -0.621 175.582 176.094 0.182 0.000 1.209 85 V CA -0.669 61.680 62.300 0.082 0.000 1.023 85 V CB 2.256 34.039 31.823 -0.067 0.000 1.059 85 V HN 0.678 nan 8.190 nan 0.000 0.435 86 D N 0.687 121.233 120.400 0.244 0.000 2.455 86 D HA 0.466 5.106 4.640 0.000 0.000 0.228 86 D C 0.656 177.238 176.300 0.469 0.000 1.070 86 D CA 1.400 55.551 54.000 0.251 0.000 0.881 86 D CB 1.820 42.692 40.800 0.120 0.000 1.087 86 D HN 1.294 nan 8.370 nan 0.000 0.498 87 G N 0.665 109.710 108.800 0.409 0.000 2.368 87 G HA2 0.271 4.231 3.960 0.000 0.000 0.302 87 G HA3 0.271 4.231 3.960 0.000 0.000 0.302 87 G C -2.309 172.492 174.900 -0.164 0.000 1.329 87 G CA -0.736 44.575 45.100 0.352 0.000 0.935 87 G HN 0.098 nan 8.290 nan 0.000 0.590 88 L N -0.094 121.000 121.223 -0.216 0.000 2.350 88 L HA 1.030 5.371 4.340 0.000 0.000 0.260 88 L C -0.091 176.554 176.870 -0.376 0.000 1.015 88 L CA -0.035 54.630 54.840 -0.292 0.000 0.821 88 L CB 1.989 43.951 42.059 -0.163 0.000 1.370 88 L HN 2.183 nan 8.230 nan 0.000 0.416 89 A N 2.756 125.429 122.820 -0.244 0.000 2.547 89 A HA 0.671 4.991 4.320 0.000 0.000 0.297 89 A C -1.936 175.748 177.584 0.167 0.000 1.056 89 A CA -0.397 51.569 52.037 -0.119 0.000 0.688 89 A CB 0.979 19.770 19.000 -0.349 0.000 1.282 89 A HN 0.684 nan 8.150 nan 0.000 0.400 90 F N 3.238 123.232 119.950 0.075 0.000 2.436 90 F HA 0.805 5.332 4.527 0.000 0.000 0.340 90 F C -0.914 174.905 175.800 0.032 0.000 1.113 90 F CA -1.253 56.694 58.000 -0.089 0.000 1.022 90 F CB 0.921 39.896 39.000 -0.040 0.000 1.128 90 F HN 0.631 nan 8.300 nan 0.000 0.466 91 F N 4.427 123.732 119.950 -1.074 0.000 2.643 91 F HA 0.823 5.350 4.527 0.000 0.000 0.314 91 F C -2.457 172.871 175.800 -0.786 0.000 1.096 91 F CA -1.810 55.757 58.000 -0.722 0.000 0.953 91 F CB 1.120 39.872 39.000 -0.413 0.000 1.345 91 F HN 0.253 nan 8.300 nan 0.000 0.468 92 L N 2.424 123.426 121.223 -0.369 0.000 2.356 92 L HA 0.904 5.244 4.340 0.000 0.000 0.277 92 L C -0.224 176.619 176.870 -0.046 0.000 0.996 92 L CA -0.467 54.175 54.840 -0.330 0.000 0.822 92 L CB 1.474 43.393 42.059 -0.234 0.000 1.256 92 L HN 1.090 nan 8.230 nan 0.000 0.413 93 A N 3.857 126.661 122.820 -0.027 0.000 2.532 93 A HA 0.976 5.296 4.320 0.000 0.000 0.290 93 A C -2.855 174.742 177.584 0.022 0.000 1.143 93 A CA -1.854 50.221 52.037 0.063 0.000 0.728 93 A CB 1.382 20.495 19.000 0.189 0.000 1.317 93 A HN 0.426 nan 8.150 nan 0.000 0.414 94 P HA 0.249 nan 4.420 nan 0.000 0.265 94 P C -0.031 177.286 177.300 0.028 0.000 1.187 94 P CA 0.604 63.727 63.100 0.038 0.000 0.766 94 P CB 0.423 32.142 31.700 0.032 0.000 0.820 95 A N 3.844 126.693 122.820 0.048 0.000 2.598 95 A HA -0.089 4.231 4.320 0.000 0.000 0.239 95 A C 0.800 178.379 177.584 -0.009 0.000 1.032 95 A CA 0.283 52.339 52.037 0.031 0.000 0.760 95 A CB -1.024 18.010 19.000 0.056 0.000 0.946 95 A HN 0.749 nan 8.150 nan 0.000 0.512 96 N N 0.207 118.890 118.700 -0.029 0.000 2.714 96 N HA -0.161 4.579 4.740 0.000 0.000 0.252 96 N C 0.219 175.713 175.510 -0.026 0.000 1.014 96 N CA 1.315 54.340 53.050 -0.042 0.000 0.735 96 N CB -1.375 37.076 38.487 -0.059 0.000 0.924 96 N HN 0.965 nan 8.380 nan 0.000 0.540 97 S N -0.354 115.340 115.700 -0.009 0.000 2.572 97 S HA 0.165 4.635 4.470 0.000 0.000 0.279 97 S C 0.299 174.891 174.600 -0.014 0.000 1.341 97 S CA -0.075 58.120 58.200 -0.008 0.000 1.043 97 S CB 1.114 64.321 63.200 0.010 0.000 0.887 97 S HN 0.186 nan 8.310 nan 0.000 0.516 98 Q N 1.975 121.756 119.800 -0.030 0.000 2.297 98 Q HA 0.455 4.795 4.340 0.000 0.000 0.269 98 Q C -0.291 175.673 176.000 -0.059 0.000 1.051 98 Q CA -0.732 55.051 55.803 -0.035 0.000 0.869 98 Q CB 1.579 30.300 28.738 -0.029 0.000 1.346 98 Q HN 0.785 nan 8.270 nan 0.000 0.457 99 I N 3.227 123.761 120.570 -0.060 0.000 2.662 99 I HA 0.017 4.187 4.170 0.000 0.000 0.285 99 I C -1.795 174.277 176.117 -0.075 0.000 1.161 99 I CA -1.284 59.965 61.300 -0.086 0.000 1.415 99 I CB 0.052 38.014 38.000 -0.065 0.000 1.385 99 I HN 0.196 nan 8.210 nan 0.000 0.552 100 P HA -0.033 nan 4.420 nan 0.000 0.265 100 P C -0.252 177.022 177.300 -0.044 0.000 1.187 100 P CA 0.059 63.118 63.100 -0.068 0.000 0.766 100 P CB 0.497 32.148 31.700 -0.082 0.000 0.820 101 S N 2.181 117.863 115.700 -0.029 0.000 2.516 101 S HA 0.377 4.847 4.470 0.000 0.000 0.282 101 S C 0.971 175.563 174.600 -0.014 0.000 1.286 101 S CA 0.769 58.958 58.200 -0.019 0.000 1.066 101 S CB -0.976 62.216 63.200 -0.014 0.000 0.884 101 S HN 0.879 nan 8.310 nan 0.000 0.491 102 G N 3.599 112.393 108.800 -0.011 0.000 2.353 102 G HA2 -0.201 3.759 3.960 0.000 0.000 0.294 102 G HA3 -0.201 3.759 3.960 0.000 0.000 0.294 102 G C -0.076 174.821 174.900 -0.004 0.000 1.077 102 G CA 0.296 45.394 45.100 -0.004 0.000 1.098 102 G HN 0.798 nan 8.290 nan 0.000 0.511 103 S N -0.386 115.307 115.700 -0.013 0.000 2.489 103 S HA 0.759 5.229 4.470 0.000 0.000 0.291 103 S C 0.818 175.411 174.600 -0.011 0.000 1.151 103 S CA 0.057 58.246 58.200 -0.017 0.000 1.082 103 S CB 1.026 64.200 63.200 -0.044 0.000 1.019 103 S HN 0.660 nan 8.310 nan 0.000 0.492 104 S N 2.584 118.281 115.700 -0.005 0.000 2.652 104 S HA 0.449 4.919 4.470 0.000 0.000 0.270 104 S C 1.374 175.950 174.600 -0.041 0.000 1.243 104 S CA -0.292 57.907 58.200 -0.002 0.000 0.999 104 S CB 1.346 64.572 63.200 0.043 0.000 0.973 104 S HN 0.869 nan 8.310 nan 0.000 0.544 105 A N 1.596 124.386 122.820 -0.049 0.000 1.968 105 A HA 0.139 4.459 4.320 0.000 0.000 0.217 105 A C 2.029 179.502 177.584 -0.185 0.000 1.169 105 A CA 1.327 53.322 52.037 -0.070 0.000 0.638 105 A CB -1.147 17.820 19.000 -0.054 0.000 0.812 105 A HN 0.881 nan 8.150 nan 0.000 0.446 106 G N -1.524 107.178 108.800 -0.164 0.000 2.679 106 G HA2 0.033 3.993 3.960 0.000 0.000 0.212 106 G HA3 0.033 3.993 3.960 0.000 0.000 0.212 106 G C 1.204 175.850 174.900 -0.422 0.000 1.137 106 G CA 0.830 45.796 45.100 -0.223 0.000 0.787 106 G HN 0.450 nan 8.290 nan 0.000 0.534 107 M N -0.721 118.689 119.600 -0.317 0.000 2.371 107 M HA 0.357 4.837 4.480 0.000 0.000 0.246 107 M C 0.142 176.368 176.300 -0.123 0.000 1.103 107 M CA -0.227 54.956 55.300 -0.196 0.000 1.010 107 M CB 0.297 32.880 32.600 -0.029 0.000 1.457 107 M HN 0.102 nan 8.290 nan 0.000 0.486 108 F N 0.168 120.127 119.950 0.015 0.000 3.084 108 F HA -0.251 4.276 4.527 0.000 0.000 0.286 108 F C 1.243 176.932 175.800 -0.185 0.000 0.855 108 F CA 0.901 58.851 58.000 -0.084 0.000 1.091 108 F CB -2.679 36.270 39.000 -0.085 0.000 1.177 108 F HN 0.414 nan 8.300 nan 0.000 0.542 109 G N -0.487 108.286 108.800 -0.045 0.000 2.179 109 G HA2 -0.322 3.638 3.960 0.000 0.000 0.257 109 G HA3 -0.322 3.638 3.960 0.000 0.000 0.257 109 G C 0.787 175.514 174.900 -0.288 0.000 1.010 109 G CA 0.478 45.499 45.100 -0.132 0.000 0.736 109 G HN 0.596 nan 8.290 nan 0.000 0.513 110 L N -2.280 118.722 121.223 -0.368 0.000 2.575 110 L HA 0.472 4.812 4.340 0.000 0.000 0.228 110 L C 0.405 176.717 176.870 -0.930 0.000 1.075 110 L CA 0.153 54.531 54.840 -0.770 0.000 0.867 110 L CB 0.270 41.717 42.059 -1.019 0.000 1.097 110 L HN 0.152 nan 8.230 nan 0.000 0.485 111 F N -1.874 117.985 119.950 -0.153 0.000 2.556 111 F HA 0.324 4.852 4.527 0.000 0.000 0.314 111 F C 1.189 176.916 175.800 -0.122 0.000 1.106 111 F CA -0.476 57.438 58.000 -0.143 0.000 0.911 111 F CB 1.780 40.671 39.000 -0.181 0.000 1.190 111 F HN -0.403 nan 8.300 nan 0.000 0.448 112 S N 0.278 116.032 115.700 0.090 0.000 2.428 112 S HA -0.009 4.461 4.470 0.000 0.000 0.230 112 S C 0.723 175.334 174.600 0.019 0.000 1.014 112 S CA 1.170 59.387 58.200 0.029 0.000 0.957 112 S CB -0.057 63.154 63.200 0.017 0.000 0.784 112 S HN 0.763 nan 8.310 nan 0.000 0.499 113 S N -0.610 115.097 115.700 0.011 0.000 2.973 113 S HA 0.436 4.906 4.470 0.000 0.000 0.317 113 S C 0.153 174.649 174.600 -0.173 0.000 1.196 113 S CA 0.068 58.237 58.200 -0.050 0.000 0.894 113 S CB 1.152 64.328 63.200 -0.041 0.000 1.292 113 S HN 0.189 nan 8.310 nan 0.000 0.614 114 S N -0.302 115.277 115.700 -0.202 0.000 2.593 114 S HA 0.360 4.830 4.470 0.000 0.000 0.236 114 S C -0.349 174.076 174.600 -0.291 0.000 0.991 114 S CA -0.532 57.449 58.200 -0.366 0.000 0.963 114 S CB -0.480 62.579 63.200 -0.235 0.000 0.865 114 S HN 0.565 nan 8.310 nan 0.000 0.488 115 D N 2.133 122.408 120.400 -0.209 0.000 2.425 115 D HA 0.256 4.896 4.640 0.000 0.000 0.274 115 D C 0.002 176.181 176.300 -0.201 0.000 1.242 115 D CA -0.266 53.641 54.000 -0.155 0.000 1.060 115 D CB 0.597 41.345 40.800 -0.087 0.000 1.112 115 D HN 0.217 nan 8.370 nan 0.000 0.561 116 S N -0.889 114.734 115.700 -0.129 0.000 2.558 116 S HA 0.113 4.583 4.470 0.000 0.000 0.238 116 S C -0.499 174.067 174.600 -0.056 0.000 1.183 116 S CA -0.558 57.572 58.200 -0.117 0.000 1.185 116 S CB -0.396 62.748 63.200 -0.094 0.000 1.003 116 S HN 0.140 nan 8.310 nan 0.000 0.478 117 K N 1.094 121.471 120.400 -0.038 0.000 2.447 117 K HA 0.079 4.399 4.320 0.000 0.000 0.281 117 K C 1.210 177.821 176.600 0.019 0.000 1.031 117 K CA -0.055 56.230 56.287 -0.003 0.000 1.019 117 K CB 0.704 33.210 32.500 0.009 0.000 0.918 117 K HN 0.248 nan 8.250 nan 0.000 0.476 118 S N 2.022 117.731 115.700 0.016 0.000 2.419 118 S HA -0.133 4.337 4.470 0.000 0.000 0.233 118 S C 1.713 176.335 174.600 0.038 0.000 1.016 118 S CA 1.768 59.984 58.200 0.025 0.000 0.974 118 S CB -0.060 63.151 63.200 0.019 0.000 0.786 118 S HN 0.728 nan 8.310 nan 0.000 0.492 119 S N 0.667 116.388 115.700 0.036 0.000 2.515 119 S HA 0.029 4.499 4.470 0.000 0.000 0.231 119 S C 1.396 176.023 174.600 0.046 0.000 0.987 119 S CA 0.898 59.121 58.200 0.038 0.000 0.936 119 S CB -0.752 62.465 63.200 0.029 0.000 0.766 119 S HN 0.648 nan 8.310 nan 0.000 0.528 120 N N 1.679 120.417 118.700 0.064 0.000 2.069 120 N HA -0.112 4.628 4.740 0.000 0.000 0.191 120 N C 0.044 175.587 175.510 0.056 0.000 1.031 120 N CA 1.217 54.318 53.050 0.084 0.000 0.852 120 N CB -0.361 38.246 38.487 0.199 0.000 1.018 120 N HN 0.444 nan 8.380 nan 0.000 0.423 121 Q N -0.888 118.954 119.800 0.071 0.000 2.463 121 Q HA -0.200 4.140 4.340 0.000 0.000 0.299 121 Q C -1.375 174.656 176.000 0.051 0.000 1.353 121 Q CA 0.186 56.027 55.803 0.064 0.000 0.828 121 Q CB -1.518 27.257 28.738 0.062 0.000 1.157 121 Q HN 0.386 nan 8.270 nan 0.000 0.436 122 I N 0.445 121.056 120.570 0.069 0.000 2.569 122 I HA 0.513 4.683 4.170 0.000 0.000 0.296 122 I C -0.163 176.015 176.117 0.101 0.000 1.028 122 I CA -0.523 60.801 61.300 0.039 0.000 1.082 122 I CB 1.862 39.784 38.000 -0.130 0.000 1.264 122 I HN 0.118 nan 8.210 nan 0.000 0.429 123 I N 5.333 125.952 120.570 0.082 0.000 2.468 123 I HA 0.730 4.900 4.170 0.000 0.000 0.285 123 I C -0.649 175.532 176.117 0.107 0.000 1.039 123 I CA -0.425 60.936 61.300 0.100 0.000 1.074 123 I CB 1.695 39.739 38.000 0.073 0.000 1.228 123 I HN 0.642 nan 8.210 nan 0.000 0.436 124 A N 5.649 128.553 122.820 0.140 0.000 2.515 124 A HA 0.857 5.178 4.320 0.000 0.000 0.296 124 A C -1.403 176.257 177.584 0.127 0.000 1.094 124 A CA -0.536 51.582 52.037 0.136 0.000 0.718 124 A CB 2.190 21.259 19.000 0.116 0.000 1.307 124 A HN 0.335 nan 8.150 nan 0.000 0.408 125 V N 2.407 122.393 119.914 0.119 0.000 2.326 125 V HA 0.345 4.465 4.120 0.000 0.000 0.281 125 V C -0.118 175.801 176.094 -0.291 0.000 1.015 125 V CA -0.367 61.917 62.300 -0.027 0.000 0.823 125 V CB 0.922 32.806 31.823 0.103 0.000 1.009 125 V HN 0.992 nan 8.190 nan 0.000 0.436 126 E N 4.100 124.085 120.200 -0.358 0.000 2.277 126 E HA 0.600 4.950 4.350 0.000 0.000 0.274 126 E C -1.424 174.690 176.600 -0.809 0.000 1.022 126 E CA -0.649 55.461 56.400 -0.483 0.000 0.853 126 E CB 1.402 31.026 29.700 -0.126 0.000 1.086 126 E HN 0.423 nan 8.360 nan 0.000 0.397 127 F N 1.509 121.245 119.950 -0.358 0.000 2.453 127 F HA 0.208 4.735 4.527 0.000 0.000 0.358 127 F C -0.232 175.527 175.800 -0.068 0.000 1.129 127 F CA -0.943 56.768 58.000 -0.482 0.000 1.200 127 F CB 0.932 39.459 39.000 -0.789 0.000 1.431 127 F HN 0.434 nan 8.300 nan 0.000 0.503 128 D N 1.459 121.912 120.400 0.089 0.000 2.339 128 D HA 0.082 4.723 4.640 0.000 0.000 0.256 128 D C 1.254 177.753 176.300 0.331 0.000 1.214 128 D CA 0.319 54.436 54.000 0.195 0.000 0.877 128 D CB 1.378 41.976 40.800 -0.337 0.000 1.111 128 D HN 0.551 nan 8.370 nan 0.000 0.478 129 T N 0.991 115.782 114.554 0.395 0.000 3.037 129 T HA 0.003 4.353 4.350 0.000 0.000 0.252 129 T C 0.672 175.551 174.700 0.298 0.000 1.073 129 T CA 0.059 62.289 62.100 0.218 0.000 1.091 129 T CB -0.012 68.841 68.868 -0.025 0.000 0.935 129 T HN 0.335 nan 8.240 nan 0.000 0.488 130 Y N 2.180 122.612 120.300 0.220 0.000 2.341 130 Y HA 0.489 5.039 4.550 0.000 0.000 0.337 130 Y C -0.563 175.474 175.900 0.229 0.000 1.014 130 Y CA -2.564 55.609 58.100 0.121 0.000 1.111 130 Y CB 1.184 39.648 38.460 0.007 0.000 1.194 130 Y HN 0.213 nan 8.280 nan 0.000 0.462 131 F N 2.374 121.897 119.950 -0.711 0.000 2.837 131 F HA 0.553 5.080 4.527 0.000 0.000 0.328 131 F C 0.453 175.831 175.800 -0.703 0.000 1.173 131 F CA -1.069 56.621 58.000 -0.516 0.000 1.160 131 F CB -0.400 38.482 39.000 -0.196 0.000 1.115 131 F HN 0.597 nan 8.300 nan 0.000 0.512 132 G N 1.609 109.447 108.800 -1.604 0.000 2.340 132 G HA2 0.133 4.093 3.960 0.000 0.000 0.245 132 G HA3 0.133 4.093 3.960 0.000 0.000 0.245 132 G C 0.654 175.348 174.900 -0.343 0.000 1.294 132 G CA -0.240 44.362 45.100 -0.831 0.000 0.896 132 G HN 0.163 nan 8.290 nan 0.000 0.522 133 K N 2.432 122.702 120.400 -0.216 0.000 2.147 133 K HA -0.055 4.265 4.320 0.000 0.000 0.205 133 K C 2.785 179.311 176.600 -0.124 0.000 1.049 133 K CA 1.529 57.719 56.287 -0.161 0.000 0.936 133 K CB -0.374 32.060 32.500 -0.109 0.000 0.722 133 K HN 0.545 nan 8.250 nan 0.000 0.446 134 A N -0.452 122.341 122.820 -0.046 0.000 1.873 134 A HA -0.199 4.121 4.320 0.000 0.000 0.218 134 A C 1.755 179.208 177.584 -0.218 0.000 1.193 134 A CA 1.829 53.811 52.037 -0.092 0.000 0.629 134 A CB -0.673 18.348 19.000 0.035 0.000 0.826 134 A HN 0.377 nan 8.150 nan 0.000 0.447 135 Y N -1.681 118.597 120.300 -0.036 0.000 2.524 135 Y HA 0.234 4.784 4.550 0.000 0.000 0.270 135 Y C 0.887 176.641 175.900 -0.242 0.000 1.094 135 Y CA 0.209 58.277 58.100 -0.052 0.000 1.276 135 Y CB 0.271 38.733 38.460 0.003 0.000 1.130 135 Y HN 0.271 nan 8.280 nan 0.000 0.536 136 N N 2.024 120.568 118.700 -0.259 0.000 2.886 136 N HA 0.131 4.871 4.740 0.000 0.000 0.285 136 N C -2.284 172.608 175.510 -1.029 0.000 1.706 136 N CA -1.030 51.388 53.050 -1.053 0.000 0.904 136 N CB 0.955 39.084 38.487 -0.598 0.000 1.224 136 N HN 0.067 nan 8.380 nan 0.000 0.488 137 P HA -0.131 nan 4.420 nan 0.000 0.222 137 P C 0.978 178.130 177.300 -0.247 0.000 1.147 137 P CA 0.934 63.819 63.100 -0.359 0.000 0.790 137 P CB -0.057 31.548 31.700 -0.158 0.000 0.780 138 W N 0.127 121.415 121.300 -0.020 0.000 2.467 138 W HA 0.145 4.805 4.660 0.000 0.000 0.275 138 W C 0.240 176.722 176.519 -0.062 0.000 1.239 138 W CA -0.123 57.197 57.345 -0.041 0.000 1.266 138 W CB -1.749 27.684 29.460 -0.045 0.000 1.112 138 W HN -0.249 nan 8.180 nan 0.000 0.576 139 D N 2.917 123.170 120.400 -0.245 0.000 2.368 139 D HA 0.077 4.717 4.640 0.000 0.000 0.240 139 D C -1.544 174.595 176.300 -0.269 0.000 1.169 139 D CA -1.394 52.521 54.000 -0.142 0.000 0.906 139 D CB 0.435 41.203 40.800 -0.052 0.000 1.187 139 D HN -0.049 nan 8.370 nan 0.000 0.435 140 P HA 0.158 nan 4.420 nan 0.000 0.293 140 P C -0.425 176.476 177.300 -0.665 0.000 1.304 140 P CA -0.407 62.301 63.100 -0.653 0.000 0.767 140 P CB 0.873 31.938 31.700 -1.058 0.000 1.247 141 D N -0.167 119.822 120.400 -0.686 0.000 2.870 141 D HA 0.240 4.880 4.640 0.000 0.000 0.241 141 D C -0.260 175.664 176.300 -0.626 0.000 1.234 141 D CA 0.557 54.348 54.000 -0.348 0.000 0.844 141 D CB -0.618 40.164 40.800 -0.029 0.000 1.051 141 D HN 0.276 nan 8.370 nan 0.000 0.469 142 F N -2.430 116.920 119.950 -0.999 0.000 2.799 142 F HA 0.319 4.846 4.527 0.000 0.000 0.316 142 F C -0.748 174.631 175.800 -0.701 0.000 1.155 142 F CA -1.603 55.705 58.000 -1.152 0.000 0.916 142 F CB 0.534 39.304 39.000 -0.382 0.000 1.294 142 F HN -0.451 nan 8.300 nan 0.000 0.447 143 K N 2.429 122.774 120.400 -0.092 0.000 2.451 143 K HA 0.267 4.587 4.320 0.000 0.000 0.280 143 K C -0.484 176.498 176.600 0.637 0.000 1.020 143 K CA 0.042 56.500 56.287 0.284 0.000 1.008 143 K CB 0.026 32.632 32.500 0.177 0.000 0.917 143 K HN 0.814 nan 8.250 nan 0.000 0.478 144 H N 0.943 120.364 119.070 0.585 0.000 2.977 144 H HA 0.475 5.031 4.556 0.000 0.000 0.350 144 H C -0.797 174.784 175.328 0.421 0.000 1.238 144 H CA -1.069 55.323 56.048 0.574 0.000 1.124 144 H CB 0.976 30.987 29.762 0.414 0.000 1.866 144 H HN 0.317 nan 8.280 nan 0.000 0.550 145 I N 0.758 121.534 120.570 0.343 0.000 2.404 145 I HA 0.528 4.698 4.170 0.000 0.000 0.293 145 I C 0.227 176.409 176.117 0.107 0.000 0.992 145 I CA -0.530 60.752 61.300 -0.030 0.000 1.149 145 I CB 1.967 39.933 38.000 -0.057 0.000 1.315 145 I HN 0.786 nan 8.210 nan 0.000 0.446 146 G N 6.590 115.395 108.800 0.007 0.000 2.667 146 G HA2 0.602 4.562 3.960 0.000 0.000 0.298 146 G HA3 0.602 4.562 3.960 0.000 0.000 0.298 146 G C -1.024 173.901 174.900 0.041 0.000 1.377 146 G CA -0.450 44.722 45.100 0.120 0.000 0.964 146 G HN 0.300 nan 8.290 nan 0.000 0.493 147 I N 2.211 122.824 120.570 0.072 0.000 2.301 147 I HA 0.268 4.438 4.170 0.000 0.000 0.292 147 I C -0.799 175.372 176.117 0.091 0.000 1.046 147 I CA -0.832 60.515 61.300 0.078 0.000 1.282 147 I CB 0.987 39.038 38.000 0.085 0.000 1.409 147 I HN 0.270 nan 8.210 nan 0.000 0.484 148 D N 6.204 126.670 120.400 0.110 0.000 2.193 148 D HA 0.436 5.076 4.640 0.000 0.000 0.244 148 D C -0.318 176.061 176.300 0.131 0.000 1.064 148 D CA -0.190 53.883 54.000 0.121 0.000 0.845 148 D CB 2.695 43.613 40.800 0.197 0.000 1.148 148 D HN 0.105 nan 8.370 nan 0.000 0.464 149 V N 3.120 123.085 119.914 0.086 0.000 2.398 149 V HA 0.230 4.350 4.120 0.000 0.000 0.282 149 V C 0.509 176.642 176.094 0.066 0.000 1.014 149 V CA -0.796 61.555 62.300 0.086 0.000 0.838 149 V CB 0.441 32.297 31.823 0.056 0.000 1.018 149 V HN 0.716 nan 8.190 nan 0.000 0.432 150 N N 1.559 120.350 118.700 0.152 0.000 2.857 150 N HA -0.201 4.539 4.740 0.000 0.000 0.242 150 N C 0.242 175.726 175.510 -0.043 0.000 0.983 150 N CA 1.285 54.428 53.050 0.156 0.000 0.934 150 N CB -0.329 38.199 38.487 0.069 0.000 1.115 150 N HN 0.710 nan 8.380 nan 0.000 0.593 151 S N -1.146 114.369 115.700 -0.308 0.000 2.537 151 S HA 0.484 4.954 4.470 0.000 0.000 0.270 151 S C 0.158 174.202 174.600 -0.926 0.000 1.142 151 S CA -0.782 56.960 58.200 -0.764 0.000 0.870 151 S CB 1.553 64.516 63.200 -0.395 0.000 1.112 151 S HN 0.169 nan 8.310 nan 0.000 0.466 152 I N 3.042 122.859 120.570 -1.255 0.000 3.001 152 I HA 0.237 4.407 4.170 0.000 0.000 0.268 152 I C 0.951 176.738 176.117 -0.551 0.000 1.267 152 I CA 1.007 61.793 61.300 -0.858 0.000 1.472 152 I CB -0.301 37.048 38.000 -1.086 0.000 1.089 152 I HN 0.601 nan 8.210 nan 0.000 0.468 153 K N 1.359 121.482 120.400 -0.461 0.000 2.250 153 K HA 0.206 4.526 4.320 0.000 0.000 0.285 153 K C -0.085 176.478 176.600 -0.062 0.000 1.097 153 K CA -0.184 56.016 56.287 -0.145 0.000 0.913 153 K CB 0.275 32.719 32.500 -0.094 0.000 1.179 153 K HN 0.159 nan 8.250 nan 0.000 0.462 154 S N 4.179 119.901 115.700 0.035 0.000 2.558 154 S HA -0.044 4.426 4.470 0.000 0.000 0.291 154 S C 1.571 176.193 174.600 0.037 0.000 1.306 154 S CA -0.341 57.894 58.200 0.059 0.000 1.056 154 S CB 0.320 63.594 63.200 0.123 0.000 0.836 154 S HN 0.730 nan 8.310 nan 0.000 0.504 155 I N -1.375 119.218 120.570 0.038 0.000 2.928 155 I HA 0.283 4.453 4.170 0.000 0.000 0.266 155 I C 0.617 176.760 176.117 0.044 0.000 1.234 155 I CA 0.749 62.069 61.300 0.033 0.000 1.483 155 I CB -0.024 37.996 38.000 0.034 0.000 1.097 155 I HN 0.396 nan 8.210 nan 0.000 0.455 156 K N 1.267 121.703 120.400 0.060 0.000 2.557 156 K HA 0.408 4.728 4.320 0.000 0.000 0.257 156 K C -0.916 175.741 176.600 0.096 0.000 0.933 156 K CA -0.326 56.003 56.287 0.070 0.000 0.820 156 K CB 1.865 34.405 32.500 0.067 0.000 1.330 156 K HN 0.277 nan 8.250 nan 0.000 0.432 157 T N -1.287 113.335 114.554 0.114 0.000 2.864 157 T HA 0.789 5.139 4.350 0.000 0.000 0.289 157 T C -1.022 173.813 174.700 0.224 0.000 1.082 157 T CA -0.785 61.422 62.100 0.178 0.000 1.009 157 T CB 1.806 70.751 68.868 0.128 0.000 1.234 157 T HN 0.228 nan 8.240 nan 0.000 0.526 158 V N 0.811 120.915 119.914 0.316 0.000 3.000 158 V HA 0.472 4.592 4.120 0.000 0.000 0.300 158 V C -0.786 175.518 176.094 0.349 0.000 1.251 158 V CA -1.166 61.291 62.300 0.262 0.000 0.972 158 V CB 2.365 34.294 31.823 0.177 0.000 1.065 158 V HN 1.014 nan 8.190 nan 0.000 0.431 159 K N 2.780 123.217 120.400 0.061 0.000 2.472 159 K HA -0.009 4.311 4.320 0.000 0.000 0.280 159 K C -0.945 175.827 176.600 0.287 0.000 1.028 159 K CA -0.051 56.182 56.287 -0.090 0.000 1.045 159 K CB 0.403 32.609 32.500 -0.491 0.000 0.902 159 K HN 0.647 nan 8.250 nan 0.000 0.478 160 W N 6.473 127.911 121.300 0.230 0.000 2.294 160 W HA 0.230 4.890 4.660 0.000 0.000 0.314 160 W C -0.666 176.032 176.519 0.299 0.000 1.044 160 W CA -1.288 56.238 57.345 0.301 0.000 1.284 160 W CB 0.561 30.255 29.460 0.390 0.000 1.231 160 W HN 0.486 nan 8.180 nan 0.000 0.419 161 D N 6.084 126.687 120.400 0.338 0.000 2.767 161 D HA -0.083 4.557 4.640 0.000 0.000 0.231 161 D C 0.118 176.380 176.300 -0.064 0.000 1.105 161 D CA 0.053 54.111 54.000 0.097 0.000 1.024 161 D CB -0.537 40.327 40.800 0.107 0.000 1.123 161 D HN 0.473 nan 8.370 nan 0.000 0.470 162 W N 2.544 123.447 121.300 -0.662 0.000 2.314 162 W HA -0.046 4.614 4.660 0.000 0.000 0.339 162 W C -0.109 176.100 176.519 -0.515 0.000 1.293 162 W CA -0.170 56.674 57.345 -0.834 0.000 1.288 162 W CB 0.544 29.253 29.460 -1.252 0.000 1.186 162 W HN -0.035 nan 8.180 nan 0.000 0.566 163 R N 5.754 125.478 120.500 -1.294 0.000 2.360 163 R HA 0.135 4.475 4.340 0.000 0.000 0.318 163 R C -0.651 174.762 176.300 -1.478 0.000 0.950 163 R CA -1.167 54.135 56.100 -1.329 0.000 0.837 163 R CB 1.005 30.555 30.300 -1.249 0.000 1.165 163 R HN 0.705 nan 8.270 nan 0.000 0.458 164 N N 0.522 118.280 118.700 -1.569 0.000 2.440 164 N HA 0.012 4.752 4.740 0.000 0.000 0.265 164 N C 0.990 176.263 175.510 -0.395 0.000 1.239 164 N CA 1.166 53.611 53.050 -1.008 0.000 0.909 164 N CB 0.395 38.468 38.487 -0.691 0.000 1.066 164 N HN 0.781 nan 8.380 nan 0.000 0.474 165 G N 1.812 110.537 108.800 -0.124 0.000 2.189 165 G HA2 -0.261 3.699 3.960 0.000 0.000 0.267 165 G HA3 -0.261 3.699 3.960 0.000 0.000 0.267 165 G C -0.108 174.765 174.900 -0.045 0.000 0.975 165 G CA 0.182 45.260 45.100 -0.038 0.000 0.644 165 G HN 0.595 nan 8.290 nan 0.000 0.537 166 E N 0.028 120.168 120.200 -0.101 0.000 2.313 166 E HA 0.498 4.848 4.350 0.000 0.000 0.272 166 E C 0.552 177.219 176.600 0.112 0.000 1.038 166 E CA -0.621 55.766 56.400 -0.022 0.000 0.863 166 E CB 1.810 31.428 29.700 -0.136 0.000 1.060 166 E HN 0.132 nan 8.360 nan 0.000 0.402 167 V N 1.758 121.720 119.914 0.080 0.000 2.555 167 V HA 0.340 4.460 4.120 0.000 0.000 0.286 167 V C 0.290 176.313 176.094 -0.118 0.000 1.044 167 V CA -0.271 62.019 62.300 -0.016 0.000 1.026 167 V CB 0.960 32.779 31.823 -0.008 0.000 0.981 167 V HN 0.706 nan 8.190 nan 0.000 0.480 168 A N 4.246 126.781 122.820 -0.475 0.000 2.330 168 A HA 0.702 5.022 4.320 0.000 0.000 0.327 168 A C -0.729 176.561 177.584 -0.490 0.000 1.155 168 A CA -0.728 50.817 52.037 -0.820 0.000 0.803 168 A CB 0.806 19.000 19.000 -1.344 0.000 1.208 168 A HN 0.747 nan 8.150 nan 0.000 0.477 169 D N 1.494 121.679 120.400 -0.360 0.000 2.303 169 D HA 0.494 5.134 4.640 0.000 0.000 0.236 169 D C -0.680 175.469 176.300 -0.252 0.000 1.068 169 D CA 0.114 53.981 54.000 -0.222 0.000 0.830 169 D CB 1.821 42.538 40.800 -0.137 0.000 1.109 169 D HN 0.172 nan 8.370 nan 0.000 0.496 170 V N 2.093 121.796 119.914 -0.352 0.000 2.555 170 V HA 0.501 4.621 4.120 0.000 0.000 0.302 170 V C 0.012 175.877 176.094 -0.382 0.000 1.038 170 V CA -0.840 61.206 62.300 -0.424 0.000 0.887 170 V CB 2.328 33.673 31.823 -0.797 0.000 0.991 170 V HN 0.242 nan 8.190 nan 0.000 0.434 171 V N 5.728 125.529 119.914 -0.189 0.000 2.483 171 V HA 0.542 4.662 4.120 0.000 0.000 0.297 171 V C -0.533 175.539 176.094 -0.037 0.000 1.027 171 V CA -0.292 61.951 62.300 -0.094 0.000 0.855 171 V CB 1.811 33.604 31.823 -0.051 0.000 0.995 171 V HN 0.710 nan 8.190 nan 0.000 0.424 172 I N 4.695 125.268 120.570 0.004 0.000 2.418 172 I HA 0.576 4.746 4.170 0.000 0.000 0.287 172 I C 0.058 176.189 176.117 0.023 0.000 1.008 172 I CA -0.261 61.074 61.300 0.058 0.000 1.104 172 I CB 2.366 40.451 38.000 0.143 0.000 1.264 172 I HN 0.718 nan 8.210 nan 0.000 0.438 173 T N 2.351 116.880 114.554 -0.042 0.000 2.863 173 T HA 0.524 4.874 4.350 0.000 0.000 0.285 173 T C -1.132 173.432 174.700 -0.227 0.000 1.009 173 T CA -0.768 61.242 62.100 -0.151 0.000 0.989 173 T CB 1.874 70.671 68.868 -0.119 0.000 1.004 173 T HN 0.395 nan 8.240 nan 0.000 0.455 174 Y N 2.172 122.104 120.300 -0.613 0.000 2.326 174 Y HA 0.537 5.087 4.550 0.000 0.000 0.329 174 Y C -0.420 175.256 175.900 -0.374 0.000 0.973 174 Y CA -1.161 56.591 58.100 -0.581 0.000 1.162 174 Y CB 1.407 39.230 38.460 -1.062 0.000 1.147 174 Y HN 0.718 nan 8.280 nan 0.000 0.456 175 R N 5.224 125.271 120.500 -0.755 0.000 2.233 175 R HA 0.496 4.836 4.340 0.000 0.000 0.334 175 R C 0.941 176.816 176.300 -0.709 0.000 1.037 175 R CA 0.183 55.960 56.100 -0.538 0.000 0.920 175 R CB 1.241 31.347 30.300 -0.323 0.000 1.137 175 R HN 0.915 nan 8.270 nan 0.000 0.492 176 A N 6.275 128.783 122.820 -0.519 0.000 1.884 176 A HA -0.158 4.162 4.320 0.000 0.000 0.219 176 A C -0.288 177.181 177.584 -0.192 0.000 1.197 176 A CA 1.369 53.241 52.037 -0.274 0.000 0.637 176 A CB -1.195 17.820 19.000 0.025 0.000 0.827 176 A HN 0.549 nan 8.150 nan 0.000 0.450 177 P HA -0.141 nan 4.420 nan 0.000 0.219 177 P C 1.091 178.322 177.300 -0.116 0.000 1.146 177 P CA 2.124 65.161 63.100 -0.104 0.000 0.808 177 P CB -0.428 31.221 31.700 -0.087 0.000 0.779 178 T N -5.248 109.204 114.554 -0.170 0.000 3.044 178 T HA 0.246 4.596 4.350 0.000 0.000 0.260 178 T C 0.707 175.311 174.700 -0.160 0.000 1.019 178 T CA -0.436 61.579 62.100 -0.142 0.000 0.921 178 T CB -0.473 68.317 68.868 -0.131 0.000 1.053 178 T HN 0.029 nan 8.240 nan 0.000 0.533 179 K N 0.816 121.069 120.400 -0.245 0.000 3.016 179 K HA -0.148 4.172 4.320 0.000 0.000 0.262 179 K C -0.094 176.410 176.600 -0.161 0.000 1.043 179 K CA 0.595 56.771 56.287 -0.185 0.000 0.761 179 K CB -2.094 30.405 32.500 -0.002 0.000 1.230 179 K HN 0.461 nan 8.250 nan 0.000 0.485 180 S N 1.059 116.565 115.700 -0.322 0.000 2.422 180 S HA 0.436 4.906 4.470 0.000 0.000 0.298 180 S C -0.604 173.913 174.600 -0.139 0.000 1.118 180 S CA -0.931 57.165 58.200 -0.173 0.000 1.083 180 S CB 0.668 63.775 63.200 -0.156 0.000 0.971 180 S HN 0.301 nan 8.310 nan 0.000 0.478 181 L N 6.331 127.589 121.223 0.057 0.000 2.262 181 L HA 0.565 4.905 4.340 0.000 0.000 0.288 181 L C -0.347 176.563 176.870 0.066 0.000 1.035 181 L CA 0.350 55.272 54.840 0.137 0.000 0.820 181 L CB 1.186 43.394 42.059 0.249 0.000 1.204 181 L HN 0.595 nan 8.230 nan 0.000 0.424 182 T N 4.423 118.994 114.554 0.028 0.000 2.797 182 T HA 0.617 4.967 4.350 0.000 0.000 0.279 182 T C -0.680 174.047 174.700 0.044 0.000 0.991 182 T CA -0.432 61.683 62.100 0.025 0.000 0.979 182 T CB 1.613 70.476 68.868 -0.007 0.000 0.943 182 T HN 0.281 nan 8.240 nan 0.000 0.444 183 V N 2.328 122.277 119.914 0.058 0.000 2.378 183 V HA 0.365 4.485 4.120 0.000 0.000 0.288 183 V C -0.151 175.980 176.094 0.062 0.000 1.016 183 V CA -0.856 61.489 62.300 0.076 0.000 0.840 183 V CB 1.386 33.264 31.823 0.093 0.000 0.994 183 V HN 1.045 nan 8.190 nan 0.000 0.431 184 C N 7.176 126.500 119.300 0.039 0.000 2.264 184 C HA 0.695 5.155 4.460 0.000 0.000 0.322 184 C C -0.181 174.812 174.990 0.006 0.000 1.210 184 C CA -0.532 58.498 59.018 0.020 0.000 1.539 184 C CB -0.429 27.306 27.740 -0.008 0.000 2.167 184 C HN 0.889 nan 8.230 nan 0.000 0.463 185 L N 6.243 127.489 121.223 0.038 0.000 2.346 185 L HA 0.870 5.210 4.340 0.000 0.000 0.276 185 L C -0.203 176.657 176.870 -0.017 0.000 1.006 185 L CA 0.376 55.215 54.840 -0.001 0.000 0.817 185 L CB 1.738 43.843 42.059 0.078 0.000 1.272 185 L HN 0.744 nan 8.230 nan 0.000 0.421 186 S N 2.271 117.896 115.700 -0.126 0.000 2.537 186 S HA 0.531 5.001 4.470 0.000 0.000 0.270 186 S C -1.508 172.971 174.600 -0.201 0.000 1.142 186 S CA -0.682 57.472 58.200 -0.077 0.000 0.870 186 S CB 1.213 64.399 63.200 -0.023 0.000 1.112 186 S HN 0.467 nan 8.310 nan 0.000 0.466 187 Y N 2.616 122.919 120.300 0.005 0.000 2.402 187 Y HA 0.423 4.973 4.550 0.000 0.000 0.332 187 Y C -1.572 174.310 175.900 -0.029 0.000 0.960 187 Y CA -1.961 56.122 58.100 -0.028 0.000 1.228 187 Y CB 1.800 40.240 38.460 -0.033 0.000 1.120 187 Y HN 0.543 nan 8.280 nan 0.000 0.491 188 P HA -0.150 nan 4.420 nan 0.000 0.222 188 P C 1.033 178.361 177.300 0.046 0.000 1.147 188 P CA 1.267 64.394 63.100 0.045 0.000 0.790 188 P CB 0.443 32.153 31.700 0.016 0.000 0.780 189 S N 1.351 117.089 115.700 0.063 0.000 2.359 189 S HA -0.171 4.299 4.470 0.000 0.000 0.223 189 S C 1.284 175.884 174.600 -0.000 0.000 1.039 189 S CA 2.086 60.298 58.200 0.020 0.000 1.042 189 S CB -0.854 62.346 63.200 -0.001 0.000 0.915 189 S HN 0.418 nan 8.310 nan 0.000 0.439 190 D N -1.513 118.890 120.400 0.005 0.000 2.527 190 D HA 0.348 4.988 4.640 0.000 0.000 0.224 190 D C 0.902 177.210 176.300 0.013 0.000 1.217 190 D CA 0.386 54.378 54.000 -0.013 0.000 0.819 190 D CB -0.328 40.437 40.800 -0.058 0.000 1.061 190 D HN 0.388 nan 8.370 nan 0.000 0.515 191 G N 0.083 108.911 108.800 0.046 0.000 2.143 191 G HA2 -0.279 3.681 3.960 0.000 0.000 0.248 191 G HA3 -0.279 3.681 3.960 0.000 0.000 0.248 191 G C 0.314 175.260 174.900 0.076 0.000 0.991 191 G CA 0.418 45.549 45.100 0.052 0.000 0.689 191 G HN 0.425 nan 8.290 nan 0.000 0.522 192 T N 1.369 115.993 114.554 0.118 0.000 2.870 192 T HA 0.528 4.878 4.350 0.000 0.000 0.300 192 T C 0.340 175.168 174.700 0.213 0.000 0.989 192 T CA 0.871 63.063 62.100 0.155 0.000 1.139 192 T CB 1.195 70.156 68.868 0.156 0.000 0.920 192 T HN 0.437 nan 8.240 nan 0.000 0.537 193 S N 3.704 119.503 115.700 0.164 0.000 2.547 193 S HA 0.590 5.060 4.470 0.000 0.000 0.281 193 S C -0.785 173.911 174.600 0.161 0.000 1.118 193 S CA -1.098 57.190 58.200 0.146 0.000 0.947 193 S CB 1.361 64.612 63.200 0.085 0.000 1.053 193 S HN 0.609 nan 8.310 nan 0.000 0.482 194 N N 1.508 120.315 118.700 0.178 0.000 2.249 194 N HA 0.642 5.382 4.740 0.000 0.000 0.296 194 N C -1.327 174.263 175.510 0.134 0.000 1.051 194 N CA -0.441 52.721 53.050 0.186 0.000 0.815 194 N CB 2.187 40.853 38.487 0.300 0.000 1.487 194 N HN 0.674 nan 8.380 nan 0.000 0.475 195 I N 1.250 121.885 120.570 0.108 0.000 2.769 195 I HA 0.605 4.775 4.170 0.000 0.000 0.298 195 I C -1.673 174.492 176.117 0.079 0.000 1.128 195 I CA -0.927 60.421 61.300 0.081 0.000 1.031 195 I CB 2.059 40.092 38.000 0.055 0.000 1.235 195 I HN 0.448 nan 8.210 nan 0.000 0.423 196 I N 4.681 125.293 120.570 0.069 0.000 2.787 196 I HA 0.542 4.712 4.170 0.000 0.000 0.294 196 I C -1.465 174.685 176.117 0.055 0.000 1.365 196 I CA 0.246 61.586 61.300 0.066 0.000 1.029 196 I CB 2.421 40.468 38.000 0.079 0.000 1.313 196 I HN 0.530 nan 8.210 nan 0.000 0.431 197 T N 5.742 120.326 114.554 0.048 0.000 2.912 197 T HA 0.983 5.333 4.350 0.000 0.000 0.299 197 T C -1.179 173.548 174.700 0.046 0.000 1.052 197 T CA -0.328 61.797 62.100 0.041 0.000 0.996 197 T CB 1.693 70.573 68.868 0.021 0.000 1.070 197 T HN 0.900 nan 8.240 nan 0.000 0.465 198 A N 1.493 124.346 122.820 0.054 0.000 2.587 198 A HA 0.807 5.127 4.320 0.000 0.000 0.293 198 A C -0.636 176.987 177.584 0.065 0.000 1.087 198 A CA -0.733 51.339 52.037 0.058 0.000 0.692 198 A CB 1.640 20.683 19.000 0.071 0.000 1.291 198 A HN 0.617 nan 8.150 nan 0.000 0.407 199 S N -0.047 115.686 115.700 0.056 0.000 2.475 199 S HA 0.611 5.081 4.470 0.000 0.000 0.281 199 S C -0.607 174.048 174.600 0.092 0.000 1.198 199 S CA -0.291 57.945 58.200 0.061 0.000 1.063 199 S CB 0.709 63.927 63.200 0.031 0.000 0.972 199 S HN 0.820 nan 8.310 nan 0.000 0.486 200 V N 3.236 123.243 119.914 0.155 0.000 2.733 200 V HA 0.338 4.458 4.120 0.000 0.000 0.306 200 V C -0.999 175.213 176.094 0.196 0.000 1.084 200 V CA -0.950 61.444 62.300 0.158 0.000 0.905 200 V CB 2.263 34.186 31.823 0.168 0.000 1.010 200 V HN 0.756 nan 8.190 nan 0.000 0.424 201 D N 3.533 123.987 120.400 0.090 0.000 2.443 201 D HA 0.416 5.056 4.640 0.000 0.000 0.221 201 D C 1.012 177.300 176.300 -0.020 0.000 1.097 201 D CA -0.262 53.772 54.000 0.056 0.000 0.865 201 D CB 1.270 42.064 40.800 -0.010 0.000 1.034 201 D HN 0.430 nan 8.370 nan 0.000 0.511 202 L N 3.067 124.272 121.223 -0.029 0.000 2.079 202 L HA -0.147 4.193 4.340 0.000 0.000 0.210 202 L C 2.363 179.102 176.870 -0.219 0.000 1.081 202 L CA 0.919 55.696 54.840 -0.105 0.000 0.752 202 L CB -0.264 41.728 42.059 -0.112 0.000 0.896 202 L HN 0.417 nan 8.230 nan 0.000 0.433 203 K N 0.410 120.559 120.400 -0.420 0.000 2.097 203 K HA -0.169 4.151 4.320 0.000 0.000 0.206 203 K C 2.006 178.230 176.600 -0.627 0.000 1.049 203 K CA 1.362 57.065 56.287 -0.974 0.000 0.933 203 K CB -0.027 31.983 32.500 -0.816 0.000 0.717 203 K HN 0.308 nan 8.250 nan 0.000 0.442 204 A N -0.114 122.521 122.820 -0.308 0.000 2.123 204 A HA 0.065 4.385 4.320 0.000 0.000 0.214 204 A C 1.682 179.219 177.584 -0.079 0.000 1.152 204 A CA 0.727 52.664 52.037 -0.168 0.000 0.728 204 A CB -0.006 18.930 19.000 -0.106 0.000 0.814 204 A HN 0.269 nan 8.150 nan 0.000 0.464 205 I N -1.400 119.134 120.570 -0.060 0.000 3.565 205 I HA 0.205 4.375 4.170 0.000 0.000 0.287 205 I C 0.188 176.340 176.117 0.059 0.000 1.193 205 I CA 0.270 61.575 61.300 0.007 0.000 1.402 205 I CB 0.272 38.281 38.000 0.014 0.000 1.284 205 I HN 0.062 nan 8.210 nan 0.000 0.454 206 L N 2.105 123.382 121.223 0.089 0.000 2.352 206 L HA 0.456 4.796 4.340 0.000 0.000 0.269 206 L C -2.267 174.833 176.870 0.384 0.000 1.034 206 L CA -1.902 53.046 54.840 0.180 0.000 0.806 206 L CB 0.711 42.861 42.059 0.152 0.000 1.244 206 L HN -0.171 nan 8.230 nan 0.000 0.447 207 P HA 0.082 nan 4.420 nan 0.000 0.275 207 P C 0.054 177.415 177.300 0.101 0.000 1.266 207 P CA -0.348 62.910 63.100 0.263 0.000 0.793 207 P CB 0.971 32.751 31.700 0.134 0.000 1.074 208 E N -0.428 119.557 120.200 -0.358 0.000 2.085 208 E HA -0.152 4.198 4.350 0.000 0.000 0.194 208 E C -0.175 176.038 176.600 -0.646 0.000 0.994 208 E CA 1.366 57.191 56.400 -0.960 0.000 0.801 208 E CB -0.036 29.139 29.700 -0.875 0.000 0.743 208 E HN 0.436 nan 8.360 nan 0.000 0.453 209 W N 0.647 121.830 121.300 -0.196 0.000 2.417 209 W HA 0.340 5.000 4.660 0.000 0.000 0.315 209 W C -0.437 176.042 176.519 -0.068 0.000 1.045 209 W CA -0.818 56.459 57.345 -0.113 0.000 1.221 209 W CB 1.224 30.621 29.460 -0.105 0.000 1.309 209 W HN -0.225 nan 8.180 nan 0.000 0.453 210 V N 0.160 120.149 119.914 0.124 0.000 3.113 210 V HA 0.818 4.938 4.120 0.000 0.000 0.316 210 V C -0.461 175.641 176.094 0.014 0.000 1.125 210 V CA -1.080 61.247 62.300 0.045 0.000 1.026 210 V CB 1.883 33.692 31.823 -0.024 0.000 1.080 210 V HN 0.299 nan 8.190 nan 0.000 0.444 211 S N 0.705 116.365 115.700 -0.068 0.000 2.502 211 S HA 0.790 5.260 4.470 0.000 0.000 0.304 211 S C -0.487 173.917 174.600 -0.327 0.000 1.097 211 S CA -0.393 57.730 58.200 -0.130 0.000 1.045 211 S CB 1.503 64.645 63.200 -0.097 0.000 1.019 211 S HN 1.514 nan 8.310 nan 0.000 0.481 212 V N 1.052 120.737 119.914 -0.382 0.000 2.769 212 V HA 1.115 5.235 4.120 0.000 0.000 0.312 212 V C 0.363 176.061 176.094 -0.660 0.000 1.058 212 V CA -0.169 61.729 62.300 -0.669 0.000 0.952 212 V CB 0.993 32.459 31.823 -0.596 0.000 1.019 212 V HN 1.048 nan 8.190 nan 0.000 0.445 213 G N 1.639 109.678 108.800 -1.269 0.000 2.325 213 G HA2 0.543 4.503 3.960 0.000 0.000 0.295 213 G HA3 0.543 4.503 3.960 0.000 0.000 0.295 213 G C -1.954 172.101 174.900 -1.408 0.000 1.274 213 G CA -0.764 43.648 45.100 -1.146 0.000 0.857 213 G HN 0.724 nan 8.290 nan 0.000 0.499 214 F N 0.799 120.484 119.950 -0.441 0.000 2.538 214 F HA 0.839 5.366 4.527 0.000 0.000 0.325 214 F C 0.730 176.593 175.800 0.106 0.000 1.066 214 F CA -0.286 57.600 58.000 -0.190 0.000 0.946 214 F CB 2.643 41.418 39.000 -0.374 0.000 1.199 214 F HN 0.721 nan 8.300 nan 0.000 0.473 215 S N 0.117 115.964 115.700 0.244 0.000 2.607 215 S HA 0.993 5.463 4.470 0.000 0.000 0.273 215 S C -0.818 173.755 174.600 -0.046 0.000 1.148 215 S CA -0.492 57.741 58.200 0.055 0.000 0.833 215 S CB 2.003 65.106 63.200 -0.162 0.000 1.130 215 S HN 1.321 nan 8.310 nan 0.000 0.470 216 G N -1.091 107.684 108.800 -0.042 0.000 2.523 216 G HA2 0.723 4.683 3.960 0.000 0.000 0.291 216 G HA3 0.723 4.683 3.960 0.000 0.000 0.291 216 G C -0.660 174.213 174.900 -0.045 0.000 1.450 216 G CA -0.179 44.858 45.100 -0.106 0.000 0.790 216 G HN 1.519 nan 8.290 nan 0.000 0.496 217 G N -1.833 106.913 108.800 -0.088 0.000 2.698 217 G HA2 0.654 4.614 3.960 0.000 0.000 0.293 217 G HA3 0.654 4.614 3.960 0.000 0.000 0.293 217 G C -1.852 173.035 174.900 -0.021 0.000 1.437 217 G CA -0.461 44.623 45.100 -0.027 0.000 0.852 217 G HN 1.262 nan 8.290 nan 0.000 0.499 218 V N 1.451 121.387 119.914 0.037 0.000 2.357 218 V HA 0.492 4.612 4.120 0.000 0.000 0.281 218 V C 1.147 177.246 176.094 0.009 0.000 1.015 218 V CA 0.335 62.676 62.300 0.068 0.000 0.827 218 V CB 1.076 32.983 31.823 0.140 0.000 1.018 218 V HN 1.095 nan 8.190 nan 0.000 0.432 219 G N 3.400 112.162 108.800 -0.064 0.000 2.464 219 G HA2 -0.067 3.893 3.960 0.000 0.000 0.217 219 G HA3 -0.067 3.893 3.960 0.000 0.000 0.217 219 G C 0.560 175.374 174.900 -0.142 0.000 1.138 219 G CA 0.174 45.199 45.100 -0.126 0.000 0.793 219 G HN 0.606 nan 8.290 nan 0.000 0.539 220 N N -0.514 118.106 118.700 -0.134 0.000 2.519 220 N HA 0.399 5.140 4.740 0.000 0.000 0.286 220 N C 1.157 176.658 175.510 -0.015 0.000 1.079 220 N CA -0.051 52.930 53.050 -0.115 0.000 0.878 220 N CB 1.592 39.954 38.487 -0.208 0.000 1.375 220 N HN -0.051 nan 8.380 nan 0.000 0.514 221 A N 3.150 125.981 122.820 0.019 0.000 2.084 221 A HA -0.144 4.176 4.320 0.000 0.000 0.221 221 A C 1.978 179.609 177.584 0.078 0.000 1.161 221 A CA 2.038 54.120 52.037 0.074 0.000 0.653 221 A CB -0.407 18.610 19.000 0.029 0.000 0.802 221 A HN 0.749 nan 8.150 nan 0.000 0.457 222 A N -0.731 122.108 122.820 0.032 0.000 2.067 222 A HA 0.017 4.337 4.320 0.000 0.000 0.217 222 A C 1.298 178.918 177.584 0.060 0.000 1.156 222 A CA 0.989 53.044 52.037 0.031 0.000 0.683 222 A CB -0.106 18.893 19.000 -0.001 0.000 0.808 222 A HN 0.573 nan 8.150 nan 0.000 0.455 223 E N -0.714 119.521 120.200 0.059 0.000 3.105 223 E HA 0.223 4.573 4.350 0.000 0.000 0.219 223 E C -0.878 175.786 176.600 0.108 0.000 1.064 223 E CA -0.674 55.765 56.400 0.065 0.000 1.342 223 E CB 0.059 29.760 29.700 0.002 0.000 1.295 223 E HN 0.534 nan 8.360 nan 0.000 0.438 224 F N 3.118 123.075 119.950 0.012 0.000 2.553 224 F HA -0.001 4.526 4.527 0.000 0.000 0.356 224 F C 0.494 176.314 175.800 0.033 0.000 1.142 224 F CA 0.358 58.375 58.000 0.028 0.000 1.322 224 F CB 0.495 39.510 39.000 0.024 0.000 1.126 224 F HN 0.113 nan 8.300 nan 0.000 0.599 225 E N 2.145 121.720 120.200 -1.041 0.000 2.388 225 E HA 0.371 4.721 4.350 0.000 0.000 0.280 225 E C -1.604 174.313 176.600 -1.138 0.000 1.019 225 E CA -1.034 54.873 56.400 -0.822 0.000 0.806 225 E CB 1.321 30.787 29.700 -0.390 0.000 1.246 225 E HN 0.583 nan 8.360 nan 0.000 0.443 226 T N -0.712 113.425 114.554 -0.694 0.000 2.899 226 T HA 0.389 4.739 4.350 0.000 0.000 0.284 226 T C -0.180 174.188 174.700 -0.553 0.000 1.004 226 T CA -0.628 61.204 62.100 -0.447 0.000 1.043 226 T CB 0.758 69.565 68.868 -0.102 0.000 1.013 226 T HN 0.555 nan 8.240 nan 0.000 0.518 227 H N 1.239 120.313 119.070 0.007 0.000 2.429 227 H HA 0.298 4.854 4.556 0.000 0.000 0.231 227 H C -1.229 174.110 175.328 0.018 0.000 1.416 227 H CA -0.667 55.409 56.048 0.047 0.000 1.443 227 H CB 0.362 30.128 29.762 0.007 0.000 1.591 227 H HN 0.622 nan 8.280 nan 0.000 0.507 228 D N 2.162 122.636 120.400 0.123 0.000 2.233 228 D HA 0.158 4.798 4.640 0.000 0.000 0.240 228 D C 0.426 176.770 176.300 0.073 0.000 1.074 228 D CA -0.456 53.587 54.000 0.071 0.000 0.838 228 D CB 2.875 43.727 40.800 0.087 0.000 1.124 228 D HN 0.252 nan 8.370 nan 0.000 0.475 229 V N 1.500 121.374 119.914 -0.067 0.000 2.427 229 V HA 0.237 4.357 4.120 0.000 0.000 0.286 229 V C 0.162 176.361 176.094 0.175 0.000 1.034 229 V CA -0.466 61.798 62.300 -0.060 0.000 0.893 229 V CB 1.319 32.788 31.823 -0.591 0.000 0.982 229 V HN 0.324 nan 8.190 nan 0.000 0.452 230 L N 4.724 126.124 121.223 0.295 0.000 2.253 230 L HA 0.363 4.703 4.340 0.000 0.000 0.205 230 L C 1.266 178.409 176.870 0.456 0.000 1.078 230 L CA 1.540 56.593 54.840 0.355 0.000 0.805 230 L CB -0.566 41.629 42.059 0.226 0.000 0.963 230 L HN 1.084 nan 8.230 nan 0.000 0.459 231 S N -3.177 112.808 115.700 0.475 0.000 2.607 231 S HA 0.590 5.060 4.470 0.000 0.000 0.273 231 S C -1.934 173.085 174.600 0.698 0.000 1.148 231 S CA -0.719 57.733 58.200 0.421 0.000 0.833 231 S CB 2.217 65.588 63.200 0.286 0.000 1.130 231 S HN 0.091 nan 8.310 nan 0.000 0.470 232 W N 1.750 123.321 121.300 0.453 0.000 3.544 232 W HA 0.590 5.250 4.660 0.000 0.000 0.326 232 W C -2.688 174.109 176.519 0.463 0.000 1.137 232 W CA -1.288 56.429 57.345 0.620 0.000 1.252 232 W CB 0.963 30.975 29.460 0.921 0.000 1.302 232 W HN 0.849 nan 8.180 nan 0.000 0.467 233 Y N 7.375 127.879 120.300 0.339 0.000 2.429 233 Y HA 0.761 5.311 4.550 0.000 0.000 0.342 233 Y C -1.891 173.864 175.900 -0.242 0.000 1.004 233 Y CA -1.775 56.274 58.100 -0.085 0.000 1.075 233 Y CB 1.394 39.844 38.460 -0.016 0.000 1.214 233 Y HN 0.263 nan 8.280 nan 0.000 0.455 234 F N 4.150 123.058 119.950 -1.737 0.000 2.628 234 F HA 0.571 5.098 4.527 0.000 0.000 0.309 234 F C -1.516 173.386 175.800 -1.497 0.000 1.108 234 F CA -0.219 56.880 58.000 -1.501 0.000 0.971 234 F CB 1.967 39.942 39.000 -1.709 0.000 1.279 234 F HN 0.569 nan 8.300 nan 0.000 0.441 235 T N 3.425 116.986 114.554 -1.654 0.000 3.041 235 T HA 0.665 5.015 4.350 0.000 0.000 0.321 235 T C -1.575 172.584 174.700 -0.902 0.000 1.184 235 T CA -0.066 61.423 62.100 -1.019 0.000 1.050 235 T CB 1.162 69.679 68.868 -0.585 0.000 1.159 235 T HN 1.106 nan 8.240 nan 0.000 0.469 236 S N 3.738 119.165 115.700 -0.456 0.000 2.632 236 S HA 0.763 5.233 4.470 0.000 0.000 0.289 236 S C -1.262 173.304 174.600 -0.058 0.000 1.115 236 S CA -0.771 57.330 58.200 -0.164 0.000 0.889 236 S CB 2.088 65.305 63.200 0.028 0.000 1.116 236 S HN 0.904 nan 8.310 nan 0.000 0.486 237 N N 1.140 119.844 118.700 0.006 0.000 2.554 237 N HA 0.218 4.958 4.740 0.000 0.000 0.271 237 N C -1.940 173.587 175.510 0.029 0.000 1.081 237 N CA -0.426 52.627 53.050 0.005 0.000 0.994 237 N CB 1.402 39.879 38.487 -0.017 0.000 1.641 237 N HN 0.718 nan 8.380 nan 0.000 0.511 238 L N 2.817 124.051 121.223 0.019 0.000 2.295 238 L HA 0.511 4.851 4.340 0.000 0.000 0.288 238 L C 0.537 177.420 176.870 0.022 0.000 1.079 238 L CA 0.520 55.375 54.840 0.026 0.000 0.830 238 L CB 0.546 42.607 42.059 0.004 0.000 1.200 238 L HN 0.870 nan 8.230 nan 0.000 0.438 239 E N 0.000 120.217 120.200 0.028 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