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 1izd_1_A DATA FIRST_RESID 1 DATA SEQUENCE AATGSVTTNP TSNDEEYITQ VTVGDDTLGL DFDTGSADLW VFSSQTPSSE DATA SEQUENCE RSGHDYYTPG SSAQKIDGAT WSISYGDGSS ASGDVYKDKV TVGGVSYDSQ DATA SEQUENCE AVESAEKVSS EFTQDTANDG LLGLAFSSIN TVQPTPQKTF FDNVKSSLSE DATA SEQUENCE PIFAVALKHN APGVYDFGYT DSSKYTGSIT YTDVDNSQGF WGFTADGYSI DATA SEQUENCE GSDSSSDSIT GIADTGTTLL LLDDSIVDAY YEQVNGASYD SSQGGYVFPS DATA SEQUENCE SASLPDFSVT IGDYTATVPG EYISFADVGN GQTFGGIQSN SGIGFSIFGD DATA SEQUENCE VFLKSQYVVF DASGPRLGFA AQA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.616 177.584 0.053 0.000 1.274 1 A CA 0.000 52.059 52.037 0.037 0.000 0.836 1 A CB 0.000 19.021 19.000 0.036 0.000 0.831 2 A N 0.066 122.912 122.820 0.044 0.000 2.167 2 A HA 0.482 4.802 4.320 -0.001 0.000 0.214 2 A C 1.076 178.723 177.584 0.104 0.000 1.151 2 A CA 2.029 54.104 52.037 0.064 0.000 0.735 2 A CB -0.491 18.536 19.000 0.044 0.000 0.802 2 A HN 2.263 nan 8.150 nan 0.000 0.467 3 T N -4.659 109.945 114.554 0.083 0.000 2.868 3 T HA 0.670 5.020 4.350 -0.001 0.000 0.306 3 T C -0.417 174.370 174.700 0.145 0.000 1.224 3 T CA -0.139 62.035 62.100 0.123 0.000 1.012 3 T CB 1.641 70.414 68.868 -0.157 0.000 1.221 3 T HN 1.240 nan 8.240 nan 0.000 0.499 4 G N 0.144 109.142 108.800 0.331 0.000 2.547 4 G HA2 0.626 4.585 3.960 -0.001 0.000 0.291 4 G HA3 0.626 4.585 3.960 -0.001 0.000 0.291 4 G C -1.145 174.067 174.900 0.519 0.000 1.471 4 G CA -0.270 45.023 45.100 0.321 0.000 0.798 4 G HN 1.557 nan 8.290 nan 0.000 0.504 5 S N -1.645 114.290 115.700 0.392 0.000 2.588 5 S HA 0.876 5.346 4.470 -0.001 0.000 0.275 5 S C -0.591 174.170 174.600 0.268 0.000 1.130 5 S CA -0.219 58.219 58.200 0.396 0.000 0.855 5 S CB 1.747 65.162 63.200 0.358 0.000 1.116 5 S HN 2.155 nan 8.310 nan 0.000 0.472 6 V N -1.278 118.789 119.914 0.256 0.000 2.925 6 V HA 0.784 4.903 4.120 -0.001 0.000 0.311 6 V C -0.343 175.807 176.094 0.094 0.000 1.104 6 V CA -0.726 61.653 62.300 0.132 0.000 0.954 6 V CB 1.239 33.102 31.823 0.067 0.000 1.022 6 V HN 0.939 nan 8.190 nan 0.000 0.427 7 T N 2.453 117.029 114.554 0.036 0.000 2.856 7 T HA 0.546 4.896 4.350 -0.001 0.000 0.292 7 T C -0.021 174.674 174.700 -0.007 0.000 0.980 7 T CA 0.106 62.222 62.100 0.026 0.000 1.091 7 T CB 1.163 70.041 68.868 0.017 0.000 0.936 7 T HN 1.048 nan 8.240 nan 0.000 0.503 8 T N 3.199 117.771 114.554 0.031 0.000 2.848 8 T HA 0.535 4.885 4.350 -0.001 0.000 0.285 8 T C -0.934 173.838 174.700 0.119 0.000 0.995 8 T CA -0.858 61.276 62.100 0.055 0.000 0.970 8 T CB 0.382 69.338 68.868 0.147 0.000 0.976 8 T HN 0.589 nan 8.240 nan 0.000 0.441 9 N N 4.896 123.643 118.700 0.079 0.000 2.269 9 N HA 0.593 5.332 4.740 -0.001 0.000 0.304 9 N C -2.782 172.645 175.510 -0.137 0.000 1.072 9 N CA -1.443 51.617 53.050 0.016 0.000 0.802 9 N CB 2.302 40.765 38.487 -0.040 0.000 1.348 9 N HN 0.393 nan 8.380 nan 0.000 0.484 10 P HA 0.153 nan 4.420 nan 0.000 0.281 10 P C -0.519 176.552 177.300 -0.382 0.000 1.249 10 P CA -0.302 62.332 63.100 -0.777 0.000 0.810 10 P CB 0.939 32.075 31.700 -0.941 0.000 1.008 11 T N -1.659 112.698 114.554 -0.328 0.000 2.852 11 T HA 0.301 4.651 4.350 -0.001 0.000 0.281 11 T C 0.491 175.083 174.700 -0.179 0.000 0.993 11 T CA -0.606 61.381 62.100 -0.189 0.000 0.933 11 T CB -0.482 68.311 68.868 -0.125 0.000 1.187 11 T HN 0.478 nan 8.240 nan 0.000 0.559 12 S N 0.299 115.918 115.700 -0.135 0.000 2.573 12 S HA 0.017 4.486 4.470 -0.001 0.000 0.297 12 S C 0.509 175.015 174.600 -0.156 0.000 1.280 12 S CA 0.141 58.260 58.200 -0.135 0.000 1.061 12 S CB -1.079 62.054 63.200 -0.112 0.000 0.812 12 S HN 0.949 nan 8.310 nan 0.000 0.500 13 N N 0.905 119.491 118.700 -0.190 0.000 2.713 13 N HA -0.184 4.555 4.740 -0.001 0.000 0.251 13 N C -1.024 174.389 175.510 -0.162 0.000 1.117 13 N CA 0.577 53.455 53.050 -0.287 0.000 0.770 13 N CB -1.205 36.961 38.487 -0.535 0.000 1.137 13 N HN 0.872 nan 8.380 nan 0.000 0.566 14 D N -1.083 119.255 120.400 -0.103 0.000 2.772 14 D HA -0.190 4.449 4.640 -0.001 0.000 0.233 14 D C 1.046 177.423 176.300 0.127 0.000 1.143 14 D CA 1.511 55.472 54.000 -0.064 0.000 0.700 14 D CB -0.975 39.926 40.800 0.168 0.000 1.076 14 D HN 0.657 nan 8.370 nan 0.000 0.430 15 E N 1.112 121.364 120.200 0.086 0.000 2.077 15 E HA -0.147 4.203 4.350 -0.001 0.000 0.193 15 E C 0.726 177.420 176.600 0.157 0.000 0.989 15 E CA 1.876 58.399 56.400 0.205 0.000 0.800 15 E CB 0.347 30.115 29.700 0.114 0.000 0.746 15 E HN 0.744 nan 8.360 nan 0.000 0.452 16 E N -2.674 117.551 120.200 0.042 0.000 2.445 16 E HA 0.314 4.663 4.350 -0.001 0.000 0.279 16 E C -1.312 175.258 176.600 -0.049 0.000 1.018 16 E CA -0.974 55.502 56.400 0.127 0.000 0.816 16 E CB 0.530 30.296 29.700 0.109 0.000 1.356 16 E HN -0.043 nan 8.360 nan 0.000 0.462 17 Y N 0.419 120.762 120.300 0.071 0.000 2.376 17 Y HA 0.454 5.003 4.550 -0.001 0.000 0.340 17 Y C -0.375 175.533 175.900 0.014 0.000 0.965 17 Y CA -1.031 57.094 58.100 0.043 0.000 1.078 17 Y CB 1.635 40.136 38.460 0.068 0.000 1.193 17 Y HN 0.393 nan 8.280 nan 0.000 0.452 18 I N 2.739 123.344 120.570 0.058 0.000 2.493 18 I HA 0.486 4.655 4.170 -0.001 0.000 0.298 18 I C -0.274 175.792 176.117 -0.085 0.000 0.998 18 I CA -0.659 60.633 61.300 -0.013 0.000 1.137 18 I CB 1.796 39.771 38.000 -0.041 0.000 1.310 18 I HN 0.561 nan 8.210 nan 0.000 0.445 19 T N 4.723 119.167 114.554 -0.183 0.000 2.879 19 T HA 0.313 4.663 4.350 -0.001 0.000 0.290 19 T C -0.206 174.380 174.700 -0.189 0.000 0.993 19 T CA -0.720 61.185 62.100 -0.325 0.000 0.975 19 T CB 1.950 70.232 68.868 -0.977 0.000 0.981 19 T HN 0.314 nan 8.240 nan 0.000 0.439 20 Q N 2.300 122.020 119.800 -0.133 0.000 2.313 20 Q HA 0.499 4.839 4.340 -0.001 0.000 0.266 20 Q C 0.112 176.073 176.000 -0.066 0.000 0.989 20 Q CA -0.234 55.521 55.803 -0.081 0.000 0.890 20 Q CB 1.414 30.114 28.738 -0.064 0.000 1.200 20 Q HN 0.683 nan 8.270 nan 0.000 0.396 21 V N -1.064 118.814 119.914 -0.060 0.000 3.114 21 V HA 0.797 4.917 4.120 -0.001 0.000 0.308 21 V C -0.445 175.591 176.094 -0.096 0.000 1.168 21 V CA -0.987 61.261 62.300 -0.085 0.000 1.015 21 V CB 2.080 33.832 31.823 -0.119 0.000 1.050 21 V HN 0.799 nan 8.190 nan 0.000 0.433 22 T N 0.145 114.635 114.554 -0.107 0.000 2.794 22 T HA 0.798 5.147 4.350 -0.001 0.000 0.280 22 T C -0.620 174.011 174.700 -0.114 0.000 0.987 22 T CA -0.644 61.405 62.100 -0.084 0.000 0.993 22 T CB 1.288 70.124 68.868 -0.055 0.000 0.939 22 T HN 1.147 nan 8.240 nan 0.000 0.449 23 V N 3.882 123.732 119.914 -0.106 0.000 2.376 23 V HA 0.698 4.818 4.120 -0.001 0.000 0.287 23 V C 1.230 177.300 176.094 -0.041 0.000 1.015 23 V CA 0.327 62.517 62.300 -0.184 0.000 0.834 23 V CB 0.321 31.923 31.823 -0.367 0.000 1.001 23 V HN 1.501 nan 8.190 nan 0.000 0.428 24 G N 4.863 113.662 108.800 -0.001 0.000 2.591 24 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.298 24 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.298 24 G C 0.341 175.281 174.900 0.068 0.000 1.195 24 G CA 0.622 45.792 45.100 0.117 0.000 0.989 24 G HN 0.621 nan 8.290 nan 0.000 0.551 25 D N 2.190 122.636 120.400 0.075 0.000 2.340 25 D HA 0.195 4.834 4.640 -0.001 0.000 0.217 25 D C 0.100 176.402 176.300 0.005 0.000 1.081 25 D CA 0.391 54.403 54.000 0.021 0.000 0.842 25 D CB 0.181 40.981 40.800 0.000 0.000 0.934 25 D HN 0.426 nan 8.370 nan 0.000 0.511 26 D N 0.487 120.909 120.400 0.035 0.000 2.217 26 D HA 0.284 4.923 4.640 -0.001 0.000 0.248 26 D C -0.013 176.277 176.300 -0.017 0.000 1.008 26 D CA -0.027 53.972 54.000 -0.002 0.000 0.914 26 D CB 2.051 42.867 40.800 0.027 0.000 1.182 26 D HN -0.242 nan 8.370 nan 0.000 0.451 27 T N 1.681 116.210 114.554 -0.041 0.000 2.812 27 T HA 0.592 4.941 4.350 -0.001 0.000 0.282 27 T C -0.036 174.637 174.700 -0.045 0.000 0.990 27 T CA -0.738 61.335 62.100 -0.045 0.000 0.960 27 T CB 0.779 69.621 68.868 -0.045 0.000 0.948 27 T HN 0.311 nan 8.240 nan 0.000 0.438 28 L N -0.034 121.162 121.223 -0.046 0.000 2.469 28 L HA 0.994 5.333 4.340 -0.001 0.000 0.256 28 L C -0.245 176.594 176.870 -0.052 0.000 1.006 28 L CA -1.395 53.421 54.840 -0.039 0.000 0.832 28 L CB 1.803 43.857 42.059 -0.008 0.000 1.421 28 L HN 0.677 nan 8.230 nan 0.000 0.410 29 G N 2.093 110.860 108.800 -0.055 0.000 2.333 29 G HA2 0.588 4.548 3.960 -0.001 0.000 0.290 29 G HA3 0.588 4.548 3.960 -0.001 0.000 0.290 29 G C -0.713 174.151 174.900 -0.061 0.000 1.150 29 G CA -0.481 44.582 45.100 -0.061 0.000 0.895 29 G HN 0.515 nan 8.290 nan 0.000 0.444 30 L N 1.622 122.824 121.223 -0.035 0.000 2.319 30 L HA 0.431 4.771 4.340 -0.001 0.000 0.267 30 L C -0.618 176.291 176.870 0.064 0.000 1.011 30 L CA -1.191 53.630 54.840 -0.033 0.000 0.818 30 L CB 2.387 44.413 42.059 -0.055 0.000 1.316 30 L HN 0.346 nan 8.230 nan 0.000 0.432 31 D N 1.492 121.915 120.400 0.038 0.000 2.411 31 D HA 0.193 4.832 4.640 -0.001 0.000 0.225 31 D C -0.733 175.689 176.300 0.202 0.000 1.156 31 D CA -0.348 53.728 54.000 0.126 0.000 0.874 31 D CB 0.421 41.284 40.800 0.105 0.000 1.034 31 D HN 0.020 nan 8.370 nan 0.000 0.502 32 F N 2.554 122.422 119.950 -0.138 0.000 2.533 32 F HA 0.135 4.662 4.527 -0.001 0.000 0.378 32 F C 1.042 176.798 175.800 -0.072 0.000 1.070 32 F CA -0.377 57.470 58.000 -0.255 0.000 1.172 32 F CB 0.387 38.977 39.000 -0.684 0.000 1.085 32 F HN 0.215 nan 8.300 nan 0.000 0.552 33 D N 2.533 122.971 120.400 0.062 0.000 2.454 33 D HA 0.109 4.748 4.640 -0.001 0.000 0.247 33 D C 0.915 177.296 176.300 0.136 0.000 1.129 33 D CA -0.194 53.893 54.000 0.145 0.000 0.877 33 D CB 1.124 42.038 40.800 0.190 0.000 1.082 33 D HN 0.569 nan 8.370 nan 0.000 0.537 34 T N -0.121 114.532 114.554 0.165 0.000 3.160 34 T HA 0.112 4.461 4.350 -0.001 0.000 0.257 34 T C 1.441 176.430 174.700 0.480 0.000 1.147 34 T CA 0.322 62.564 62.100 0.236 0.000 1.064 34 T CB 0.197 69.121 68.868 0.093 0.000 0.949 34 T HN 0.299 nan 8.240 nan 0.000 0.526 35 G N 0.085 109.137 108.800 0.421 0.000 3.126 35 G HA2 0.372 4.331 3.960 -0.001 0.000 0.224 35 G HA3 0.372 4.331 3.960 -0.001 0.000 0.224 35 G C 0.185 175.416 174.900 0.553 0.000 1.142 35 G CA -0.122 45.290 45.100 0.519 0.000 0.759 35 G HN 0.572 nan 8.290 nan 0.000 0.550 36 S N -1.047 114.893 115.700 0.400 0.000 2.568 36 S HA 0.640 5.109 4.470 -0.001 0.000 0.293 36 S C 0.218 174.953 174.600 0.225 0.000 1.089 36 S CA 0.137 58.531 58.200 0.323 0.000 0.945 36 S CB 1.854 65.236 63.200 0.303 0.000 1.077 36 S HN 0.411 nan 8.310 nan 0.000 0.485 37 A N 2.702 125.627 122.820 0.175 0.000 2.535 37 A HA 0.458 4.777 4.320 -0.001 0.000 0.273 37 A C -0.509 177.114 177.584 0.066 0.000 1.267 37 A CA -0.247 51.857 52.037 0.112 0.000 0.940 37 A CB -0.278 18.783 19.000 0.102 0.000 1.101 37 A HN 0.724 nan 8.150 nan 0.000 0.521 38 D N -0.585 119.861 120.400 0.076 0.000 2.252 38 D HA 0.513 5.152 4.640 -0.001 0.000 0.245 38 D C -0.860 175.423 176.300 -0.030 0.000 1.009 38 D CA -0.015 53.999 54.000 0.023 0.000 0.870 38 D CB 2.017 42.857 40.800 0.067 0.000 1.251 38 D HN 0.162 nan 8.370 nan 0.000 0.460 39 L N 4.069 125.221 121.223 -0.119 0.000 2.353 39 L HA 0.484 4.823 4.340 -0.001 0.000 0.270 39 L C -1.366 175.371 176.870 -0.221 0.000 1.003 39 L CA -0.592 54.131 54.840 -0.195 0.000 0.862 39 L CB 0.278 42.216 42.059 -0.202 0.000 1.221 39 L HN 0.497 nan 8.230 nan 0.000 0.430 40 W N 5.844 126.914 121.300 -0.382 0.000 2.781 40 W HA 0.772 5.431 4.660 -0.001 0.000 0.345 40 W C -1.670 174.734 176.519 -0.191 0.000 1.085 40 W CA -0.959 56.085 57.345 -0.501 0.000 1.198 40 W CB 1.174 30.054 29.460 -0.967 0.000 1.423 40 W HN 0.287 nan 8.180 nan 0.000 0.532 41 V N -0.510 119.541 119.914 0.228 0.000 3.049 41 V HA 0.573 4.693 4.120 -0.001 0.000 0.309 41 V C -1.120 175.267 176.094 0.488 0.000 1.148 41 V CA -1.245 61.168 62.300 0.188 0.000 0.990 41 V CB 1.895 33.771 31.823 0.088 0.000 1.039 41 V HN 0.501 nan 8.190 nan 0.000 0.430 42 F N 2.797 122.893 119.950 0.245 0.000 2.518 42 F HA 0.668 5.194 4.527 -0.001 0.000 0.359 42 F C 1.141 177.130 175.800 0.314 0.000 1.118 42 F CA 1.289 59.453 58.000 0.274 0.000 1.287 42 F CB 1.439 40.538 39.000 0.165 0.000 1.132 42 F HN 1.033 nan 8.300 nan 0.000 0.587 43 S N -0.215 115.716 115.700 0.385 0.000 2.794 43 S HA 0.374 4.843 4.470 -0.001 0.000 0.299 43 S C 0.552 175.270 174.600 0.196 0.000 1.179 43 S CA -0.087 58.331 58.200 0.362 0.000 0.838 43 S CB 1.069 64.448 63.200 0.299 0.000 1.206 43 S HN 0.513 nan 8.310 nan 0.000 0.523 44 S N -0.094 115.717 115.700 0.185 0.000 2.474 44 S HA -0.079 4.390 4.470 -0.001 0.000 0.235 44 S C 1.381 175.970 174.600 -0.019 0.000 0.997 44 S CA 0.747 58.976 58.200 0.047 0.000 0.949 44 S CB -0.707 62.550 63.200 0.096 0.000 0.766 44 S HN 0.699 nan 8.310 nan 0.000 0.517 45 Q N 1.043 120.858 119.800 0.025 0.000 2.331 45 Q HA 0.087 4.427 4.340 -0.001 0.000 0.203 45 Q C 0.025 176.022 176.000 -0.004 0.000 0.944 45 Q CA 0.540 56.361 55.803 0.030 0.000 0.892 45 Q CB -0.130 28.664 28.738 0.094 0.000 0.983 45 Q HN 0.474 nan 8.270 nan 0.000 0.482 46 T N 3.453 117.997 114.554 -0.018 0.000 2.888 46 T HA 0.119 4.469 4.350 -0.001 0.000 0.301 46 T C -2.407 172.248 174.700 -0.075 0.000 1.001 46 T CA -1.090 60.969 62.100 -0.067 0.000 1.147 46 T CB 0.650 69.462 68.868 -0.092 0.000 0.931 46 T HN -0.028 nan 8.240 nan 0.000 0.541 47 P HA 0.046 nan 4.420 nan 0.000 0.263 47 P C 0.640 177.912 177.300 -0.046 0.000 1.175 47 P CA 0.207 63.278 63.100 -0.048 0.000 0.761 47 P CB 0.375 32.053 31.700 -0.037 0.000 0.794 48 S N 2.021 117.690 115.700 -0.051 0.000 2.387 48 S HA -0.192 4.278 4.470 -0.001 0.000 0.230 48 S C 1.857 176.455 174.600 -0.003 0.000 1.035 48 S CA 2.058 60.228 58.200 -0.050 0.000 1.014 48 S CB -0.795 62.382 63.200 -0.037 0.000 0.836 48 S HN 0.698 nan 8.310 nan 0.000 0.466 49 S N 1.260 116.965 115.700 0.008 0.000 2.447 49 S HA -0.006 4.463 4.470 -0.001 0.000 0.233 49 S C 1.391 176.027 174.600 0.061 0.000 1.006 49 S CA 0.672 58.892 58.200 0.032 0.000 0.957 49 S CB -0.272 62.941 63.200 0.023 0.000 0.773 49 S HN 0.594 nan 8.310 nan 0.000 0.507 50 E N 1.119 121.352 120.200 0.054 0.000 2.415 50 E HA 0.065 4.414 4.350 -0.001 0.000 0.197 50 E C 1.848 178.558 176.600 0.183 0.000 1.007 50 E CA 0.242 56.697 56.400 0.093 0.000 0.890 50 E CB 0.130 29.843 29.700 0.023 0.000 0.891 50 E HN 0.763 nan 8.360 nan 0.000 0.496 51 R N 0.550 121.144 120.500 0.156 0.000 2.432 51 R HA 0.242 4.581 4.340 -0.001 0.000 0.260 51 R C 0.649 177.104 176.300 0.259 0.000 0.935 51 R CA -0.179 56.073 56.100 0.253 0.000 1.080 51 R CB 0.338 30.741 30.300 0.172 0.000 1.155 51 R HN -0.188 nan 8.270 nan 0.000 0.531 52 S N 0.740 116.563 115.700 0.204 0.000 2.575 52 S HA 0.235 4.704 4.470 -0.001 0.000 0.295 52 S C 1.345 176.075 174.600 0.217 0.000 1.267 52 S CA 1.230 59.531 58.200 0.168 0.000 1.074 52 S CB 0.225 63.495 63.200 0.117 0.000 0.829 52 S HN 0.756 nan 8.310 nan 0.000 0.497 53 G N 3.802 112.685 108.800 0.139 0.000 2.205 53 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.261 53 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.261 53 G C -0.089 174.790 174.900 -0.035 0.000 0.980 53 G CA 0.567 45.691 45.100 0.041 0.000 0.632 53 G HN 0.856 nan 8.290 nan 0.000 0.533 54 H N 0.855 119.934 119.070 0.015 0.000 2.502 54 H HA 0.576 5.132 4.556 -0.001 0.000 0.338 54 H C -0.293 175.103 175.328 0.113 0.000 1.155 54 H CA -0.488 55.530 56.048 -0.051 0.000 1.237 54 H CB 1.008 30.608 29.762 -0.270 0.000 1.534 54 H HN 0.104 nan 8.280 nan 0.000 0.523 55 D N 1.055 121.551 120.400 0.159 0.000 2.341 55 D HA 0.144 4.784 4.640 -0.001 0.000 0.245 55 D C -0.515 175.944 176.300 0.265 0.000 1.106 55 D CA 0.219 54.293 54.000 0.124 0.000 0.905 55 D CB 0.670 41.477 40.800 0.011 0.000 1.202 55 D HN 0.463 nan 8.370 nan 0.000 0.426 56 Y N -0.839 119.532 120.300 0.119 0.000 2.625 56 Y HA 0.478 5.028 4.550 -0.001 0.000 0.338 56 Y C -1.495 174.511 175.900 0.177 0.000 1.123 56 Y CA -1.644 56.568 58.100 0.186 0.000 1.046 56 Y CB 0.642 39.231 38.460 0.215 0.000 1.299 56 Y HN 0.279 nan 8.280 nan 0.000 0.464 57 Y N 1.143 121.552 120.300 0.183 0.000 2.320 57 Y HA 0.666 5.215 4.550 -0.001 0.000 0.334 57 Y C -0.876 175.080 175.900 0.093 0.000 1.055 57 Y CA -0.580 57.549 58.100 0.049 0.000 1.143 57 Y CB 1.612 40.096 38.460 0.040 0.000 1.193 57 Y HN 0.765 nan 8.280 nan 0.000 0.477 58 T N 9.316 123.555 114.554 -0.525 0.000 2.809 58 T HA 0.309 4.658 4.350 -0.001 0.000 0.296 58 T C -2.785 171.374 174.700 -0.901 0.000 1.015 58 T CA -1.489 60.287 62.100 -0.540 0.000 0.954 58 T CB 0.982 69.729 68.868 -0.202 0.000 0.950 58 T HN 0.468 nan 8.240 nan 0.000 0.450 59 P HA 0.240 nan 4.420 nan 0.000 0.260 59 P C 0.332 177.427 177.300 -0.342 0.000 1.207 59 P CA 0.255 62.867 63.100 -0.814 0.000 0.780 59 P CB 0.407 31.519 31.700 -0.979 0.000 0.789 60 G N 1.525 110.217 108.800 -0.180 0.000 3.008 60 G HA2 0.276 4.236 3.960 -0.001 0.000 0.181 60 G HA3 0.276 4.236 3.960 -0.001 0.000 0.181 60 G C 1.157 176.050 174.900 -0.012 0.000 1.309 60 G CA -0.070 44.983 45.100 -0.078 0.000 1.009 60 G HN 0.351 nan 8.290 nan 0.000 0.584 61 S N -0.483 115.217 115.700 -0.000 0.000 2.419 61 S HA -0.181 4.288 4.470 -0.001 0.000 0.235 61 S C 2.110 176.729 174.600 0.031 0.000 1.019 61 S CA 2.110 60.320 58.200 0.016 0.000 0.982 61 S CB -0.501 62.704 63.200 0.009 0.000 0.789 61 S HN 0.962 nan 8.310 nan 0.000 0.490 62 S N 0.987 116.710 115.700 0.038 0.000 2.548 62 S HA 0.595 5.065 4.470 -0.001 0.000 0.215 62 S C 0.652 175.302 174.600 0.083 0.000 0.976 62 S CA -0.112 58.117 58.200 0.049 0.000 0.908 62 S CB -0.295 62.929 63.200 0.040 0.000 0.781 62 S HN 0.754 nan 8.310 nan 0.000 0.519 63 A N 1.486 124.371 122.820 0.108 0.000 2.354 63 A HA 0.599 4.919 4.320 -0.001 0.000 0.269 63 A C -0.076 177.634 177.584 0.210 0.000 1.109 63 A CA -0.541 51.606 52.037 0.184 0.000 0.800 63 A CB 0.387 19.482 19.000 0.158 0.000 1.045 63 A HN 0.534 nan 8.150 nan 0.000 0.489 64 Q N 1.521 121.470 119.800 0.248 0.000 2.337 64 Q HA 0.251 4.590 4.340 -0.001 0.000 0.264 64 Q C -0.833 175.276 176.000 0.183 0.000 1.007 64 Q CA -0.470 55.443 55.803 0.183 0.000 0.727 64 Q CB 2.113 30.915 28.738 0.107 0.000 1.256 64 Q HN 0.758 nan 8.270 nan 0.000 0.467 65 K N 3.027 123.499 120.400 0.120 0.000 2.401 65 K HA 0.171 4.490 4.320 -0.001 0.000 0.278 65 K C -0.496 176.034 176.600 -0.116 0.000 1.018 65 K CA -0.030 56.144 56.287 -0.189 0.000 0.981 65 K CB 0.545 32.840 32.500 -0.341 0.000 0.933 65 K HN 0.579 nan 8.250 nan 0.000 0.477 66 I N 5.237 125.721 120.570 -0.143 0.000 2.276 66 I HA 0.027 4.197 4.170 -0.001 0.000 0.290 66 I C -0.150 175.916 176.117 -0.085 0.000 1.109 66 I CA -0.463 60.799 61.300 -0.063 0.000 1.229 66 I CB 0.467 38.455 38.000 -0.021 0.000 1.452 66 I HN 0.538 nan 8.210 nan 0.000 0.497 67 D N 5.784 126.141 120.400 -0.071 0.000 2.487 67 D HA 0.046 4.685 4.640 -0.001 0.000 0.243 67 D C 1.239 177.515 176.300 -0.039 0.000 1.154 67 D CA 1.144 55.107 54.000 -0.062 0.000 0.876 67 D CB 1.301 42.077 40.800 -0.040 0.000 1.161 67 D HN 0.908 nan 8.370 nan 0.000 0.478 68 G N 1.550 110.327 108.800 -0.039 0.000 2.199 68 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.254 68 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.254 68 G C 0.424 175.317 174.900 -0.012 0.000 0.982 68 G CA 0.218 45.304 45.100 -0.023 0.000 0.632 68 G HN 0.847 nan 8.290 nan 0.000 0.529 69 A N 0.358 123.173 122.820 -0.008 0.000 2.327 69 A HA 0.850 5.169 4.320 -0.001 0.000 0.283 69 A C 0.611 178.226 177.584 0.052 0.000 1.127 69 A CA 1.122 53.174 52.037 0.025 0.000 0.810 69 A CB 0.693 19.714 19.000 0.034 0.000 1.066 69 A HN 1.813 nan 8.150 nan 0.000 0.492 70 T N -0.470 114.129 114.554 0.075 0.000 2.864 70 T HA 0.815 5.165 4.350 -0.001 0.000 0.299 70 T C -0.791 174.009 174.700 0.166 0.000 1.166 70 T CA -0.686 61.455 62.100 0.067 0.000 1.007 70 T CB 1.595 70.440 68.868 -0.039 0.000 1.219 70 T HN 1.448 nan 8.240 nan 0.000 0.506 71 W N -0.131 121.144 121.300 -0.042 0.000 3.167 71 W HA 0.780 5.440 4.660 -0.001 0.000 0.324 71 W C -1.831 174.631 176.519 -0.095 0.000 1.230 71 W CA -1.167 56.147 57.345 -0.052 0.000 1.184 71 W CB 1.048 30.489 29.460 -0.031 0.000 1.414 71 W HN 0.987 nan 8.180 nan 0.000 0.551 72 S N 2.171 117.866 115.700 -0.008 0.000 2.562 72 S HA 0.692 5.161 4.470 -0.001 0.000 0.274 72 S C -1.655 172.926 174.600 -0.032 0.000 1.160 72 S CA -0.550 57.511 58.200 -0.230 0.000 0.933 72 S CB 0.844 63.903 63.200 -0.235 0.000 1.100 72 S HN 0.444 nan 8.310 nan 0.000 0.468 73 I N 3.189 123.708 120.570 -0.085 0.000 2.498 73 I HA 0.460 4.629 4.170 -0.001 0.000 0.290 73 I C -0.333 175.646 176.117 -0.230 0.000 1.032 73 I CA -0.567 60.664 61.300 -0.114 0.000 1.073 73 I CB 2.427 40.387 38.000 -0.066 0.000 1.251 73 I HN 0.476 nan 8.210 nan 0.000 0.426 74 S N 4.350 119.895 115.700 -0.258 0.000 2.503 74 S HA 0.685 5.154 4.470 -0.001 0.000 0.301 74 S C -1.085 173.340 174.600 -0.291 0.000 1.087 74 S CA -0.549 57.545 58.200 -0.177 0.000 1.042 74 S CB 1.349 64.511 63.200 -0.064 0.000 1.043 74 S HN 0.304 nan 8.310 nan 0.000 0.489 75 Y N 0.076 120.456 120.300 0.133 0.000 2.567 75 Y HA 0.524 5.073 4.550 -0.001 0.000 0.333 75 Y C 1.587 177.534 175.900 0.077 0.000 1.106 75 Y CA -0.606 57.571 58.100 0.128 0.000 1.157 75 Y CB 0.589 39.140 38.460 0.152 0.000 1.277 75 Y HN 0.748 nan 8.280 nan 0.000 0.490 76 G N 0.393 109.343 108.800 0.250 0.000 2.514 76 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.217 76 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.217 76 G C 0.946 175.907 174.900 0.101 0.000 1.198 76 G CA 1.412 46.594 45.100 0.136 0.000 0.780 76 G HN 0.871 nan 8.290 nan 0.000 0.565 77 D N -0.730 119.725 120.400 0.091 0.000 2.389 77 D HA 0.234 4.874 4.640 -0.001 0.000 0.221 77 D C 1.734 178.062 176.300 0.048 0.000 0.974 77 D CA 1.413 55.439 54.000 0.044 0.000 0.923 77 D CB -0.358 40.444 40.800 0.003 0.000 0.892 77 D HN 0.687 nan 8.370 nan 0.000 0.518 78 G N -0.470 108.382 108.800 0.087 0.000 2.213 78 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.226 78 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.226 78 G C 0.441 175.404 174.900 0.106 0.000 0.992 78 G CA 0.126 45.272 45.100 0.077 0.000 0.632 78 G HN 0.881 nan 8.290 nan 0.000 0.511 79 S N -0.136 115.641 115.700 0.128 0.000 2.568 79 S HA 0.637 5.106 4.470 -0.001 0.000 0.282 79 S C 0.176 175.017 174.600 0.401 0.000 1.338 79 S CA 0.902 59.199 58.200 0.160 0.000 1.045 79 S CB 1.958 65.091 63.200 -0.111 0.000 0.873 79 S HN 1.689 nan 8.310 nan 0.000 0.516 80 S N 0.639 116.591 115.700 0.421 0.000 2.607 80 S HA 0.805 5.274 4.470 -0.001 0.000 0.273 80 S C -1.412 173.288 174.600 0.168 0.000 1.148 80 S CA -0.182 58.196 58.200 0.296 0.000 0.833 80 S CB 1.328 64.567 63.200 0.066 0.000 1.130 80 S HN 1.852 nan 8.310 nan 0.000 0.470 81 A N 1.378 124.094 122.820 -0.174 0.000 2.589 81 A HA 0.889 5.208 4.320 -0.001 0.000 0.296 81 A C -0.712 176.333 177.584 -0.898 0.000 1.062 81 A CA -0.117 51.572 52.037 -0.581 0.000 0.686 81 A CB 1.237 19.577 19.000 -1.099 0.000 1.282 81 A HN 1.918 nan 8.150 nan 0.000 0.404 82 S N -0.150 114.814 115.700 -1.227 0.000 2.611 82 S HA 0.967 5.436 4.470 -0.001 0.000 0.268 82 S C -0.113 173.603 174.600 -1.474 0.000 1.156 82 S CA 0.139 57.271 58.200 -1.779 0.000 0.817 82 S CB 1.004 63.659 63.200 -0.907 0.000 1.122 82 S HN 2.695 nan 8.310 nan 0.000 0.466 83 G N 0.636 108.510 108.800 -1.543 0.000 2.441 83 G HA2 0.497 4.457 3.960 -0.001 0.000 0.225 83 G HA3 0.497 4.457 3.960 -0.001 0.000 0.225 83 G C -2.117 172.656 174.900 -0.212 0.000 1.200 83 G CA 0.139 44.916 45.100 -0.539 0.000 0.947 83 G HN 1.063 nan 8.290 nan 0.000 0.484 84 D N -1.252 119.284 120.400 0.227 0.000 2.616 84 D HA 0.717 5.356 4.640 -0.001 0.000 0.260 84 D C -0.309 176.233 176.300 0.403 0.000 1.158 84 D CA -0.896 53.253 54.000 0.248 0.000 1.085 84 D CB 1.294 42.138 40.800 0.074 0.000 1.222 84 D HN 0.744 nan 8.370 nan 0.000 0.626 85 V N -0.862 119.140 119.914 0.147 0.000 2.841 85 V HA 0.508 4.628 4.120 -0.001 0.000 0.310 85 V C -1.406 174.661 176.094 -0.045 0.000 1.090 85 V CA -0.803 61.584 62.300 0.145 0.000 0.930 85 V CB 1.373 33.264 31.823 0.114 0.000 1.014 85 V HN 0.545 nan 8.190 nan 0.000 0.425 86 Y N 0.988 121.366 120.300 0.130 0.000 2.545 86 Y HA 0.600 5.150 4.550 -0.001 0.000 0.348 86 Y C 0.071 176.024 175.900 0.088 0.000 1.002 86 Y CA -1.107 57.071 58.100 0.129 0.000 1.039 86 Y CB 2.100 40.685 38.460 0.209 0.000 1.271 86 Y HN 0.440 nan 8.280 nan 0.000 0.467 87 K N 1.714 122.258 120.400 0.241 0.000 2.159 87 K HA 0.436 4.755 4.320 -0.001 0.000 0.266 87 K C -1.267 175.424 176.600 0.153 0.000 0.975 87 K CA -0.555 55.825 56.287 0.155 0.000 0.865 87 K CB 1.236 33.806 32.500 0.116 0.000 1.087 87 K HN 0.633 nan 8.250 nan 0.000 0.446 88 D N 1.007 121.463 120.400 0.094 0.000 2.665 88 D HA 0.099 4.739 4.640 -0.001 0.000 0.287 88 D C -1.532 174.783 176.300 0.024 0.000 1.266 88 D CA -0.644 53.394 54.000 0.064 0.000 0.830 88 D CB 1.558 42.398 40.800 0.067 0.000 1.356 88 D HN 0.251 nan 8.370 nan 0.000 0.437 89 K N 1.087 121.493 120.400 0.010 0.000 2.339 89 K HA 0.429 4.748 4.320 -0.001 0.000 0.286 89 K C -1.079 175.515 176.600 -0.010 0.000 1.050 89 K CA -0.284 56.005 56.287 0.003 0.000 0.956 89 K CB 0.575 33.071 32.500 -0.008 0.000 0.990 89 K HN 0.119 nan 8.250 nan 0.000 0.475 90 V N 3.990 123.927 119.914 0.039 0.000 2.487 90 V HA 0.283 4.402 4.120 -0.001 0.000 0.298 90 V C -0.615 175.483 176.094 0.007 0.000 1.028 90 V CA -0.695 61.577 62.300 -0.046 0.000 0.860 90 V CB 2.029 33.792 31.823 -0.101 0.000 0.991 90 V HN 0.855 nan 8.190 nan 0.000 0.427 91 T N 4.315 118.812 114.554 -0.095 0.000 2.812 91 T HA 0.575 4.925 4.350 -0.001 0.000 0.282 91 T C -0.598 174.006 174.700 -0.159 0.000 0.990 91 T CA -0.409 61.659 62.100 -0.053 0.000 0.960 91 T CB 1.653 70.509 68.868 -0.019 0.000 0.948 91 T HN 0.310 nan 8.240 nan 0.000 0.438 92 V N 2.806 122.625 119.914 -0.159 0.000 2.325 92 V HA 0.572 4.691 4.120 -0.001 0.000 0.280 92 V C 0.978 177.031 176.094 -0.069 0.000 1.016 92 V CA -0.570 61.604 62.300 -0.210 0.000 0.818 92 V CB 0.916 32.424 31.823 -0.525 0.000 1.019 92 V HN 1.224 nan 8.190 nan 0.000 0.434 93 G N 3.717 112.514 108.800 -0.006 0.000 2.395 93 G HA2 0.050 4.009 3.960 -0.001 0.000 0.300 93 G HA3 0.050 4.009 3.960 -0.001 0.000 0.300 93 G C 1.214 176.156 174.900 0.070 0.000 0.998 93 G CA 0.949 46.083 45.100 0.056 0.000 1.046 93 G HN 2.174 nan 8.290 nan 0.000 0.513 94 G N -3.193 105.634 108.800 0.045 0.000 2.234 94 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.235 94 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.235 94 G C 0.420 175.359 174.900 0.065 0.000 0.997 94 G CA 0.347 45.477 45.100 0.051 0.000 0.623 94 G HN 1.637 nan 8.290 nan 0.000 0.514 95 V N 2.519 122.483 119.914 0.083 0.000 2.383 95 V HA 0.686 4.806 4.120 -0.001 0.000 0.275 95 V C 0.532 176.740 176.094 0.190 0.000 1.036 95 V CA 0.297 62.666 62.300 0.114 0.000 0.889 95 V CB 1.217 33.110 31.823 0.117 0.000 0.985 95 V HN 1.085 nan 8.190 nan 0.000 0.459 96 S N 4.550 120.344 115.700 0.156 0.000 2.627 96 S HA 0.794 5.263 4.470 -0.001 0.000 0.283 96 S C -1.330 173.391 174.600 0.201 0.000 1.127 96 S CA -0.807 57.523 58.200 0.217 0.000 0.863 96 S CB 2.108 65.371 63.200 0.107 0.000 1.121 96 S HN 0.580 nan 8.310 nan 0.000 0.479 97 Y N 0.469 120.834 120.300 0.109 0.000 2.354 97 Y HA 0.375 4.925 4.550 -0.001 0.000 0.330 97 Y C -0.340 175.584 175.900 0.040 0.000 1.011 97 Y CA -0.692 57.416 58.100 0.013 0.000 1.099 97 Y CB 1.778 40.202 38.460 -0.060 0.000 1.179 97 Y HN 0.758 nan 8.280 nan 0.000 0.442 98 D N 1.768 121.895 120.400 -0.454 0.000 2.312 98 D HA -0.052 4.588 4.640 -0.001 0.000 0.211 98 D C 0.663 176.844 176.300 -0.197 0.000 0.964 98 D CA 1.362 55.203 54.000 -0.266 0.000 0.877 98 D CB 0.271 40.921 40.800 -0.249 0.000 0.924 98 D HN 0.360 nan 8.370 nan 0.000 0.515 99 S N -0.186 115.351 115.700 -0.272 0.000 2.474 99 S HA 0.234 4.704 4.470 -0.001 0.000 0.224 99 S C -0.067 174.687 174.600 0.256 0.000 1.209 99 S CA -0.914 57.289 58.200 0.005 0.000 1.212 99 S CB 0.627 63.814 63.200 -0.021 0.000 1.137 99 S HN -0.090 nan 8.310 nan 0.000 0.446 100 Q N 2.333 122.316 119.800 0.305 0.000 2.314 100 Q HA 0.631 4.970 4.340 -0.001 0.000 0.258 100 Q C -0.062 176.011 176.000 0.121 0.000 0.954 100 Q CA 0.010 55.975 55.803 0.270 0.000 0.890 100 Q CB 0.967 29.863 28.738 0.263 0.000 1.210 100 Q HN 0.639 nan 8.270 nan 0.000 0.410 101 A N 4.228 127.096 122.820 0.080 0.000 2.444 101 A HA 0.426 4.745 4.320 -0.001 0.000 0.273 101 A C -0.749 176.830 177.584 -0.008 0.000 1.136 101 A CA -0.443 51.621 52.037 0.045 0.000 0.799 101 A CB 0.067 19.082 19.000 0.025 0.000 1.081 101 A HN 0.554 nan 8.150 nan 0.000 0.509 102 V N 4.404 124.320 119.914 0.003 0.000 2.334 102 V HA 0.181 4.300 4.120 -0.001 0.000 0.281 102 V C 0.067 176.160 176.094 -0.003 0.000 1.016 102 V CA -0.452 61.803 62.300 -0.075 0.000 0.832 102 V CB 1.143 32.846 31.823 -0.200 0.000 0.999 102 V HN 0.956 nan 8.190 nan 0.000 0.439 103 E N 2.742 122.840 120.200 -0.171 0.000 2.003 103 E HA 0.201 4.551 4.350 -0.001 0.000 0.279 103 E C 0.055 176.664 176.600 0.015 0.000 1.132 103 E CA -0.039 56.143 56.400 -0.363 0.000 0.888 103 E CB 0.993 29.907 29.700 -1.310 0.000 1.056 103 E HN 0.584 nan 8.360 nan 0.000 0.399 104 S N 2.747 118.723 115.700 0.459 0.000 2.474 104 S HA 0.335 4.804 4.470 -0.001 0.000 0.276 104 S C -0.017 174.989 174.600 0.677 0.000 1.227 104 S CA -0.740 57.797 58.200 0.561 0.000 1.050 104 S CB 0.348 63.893 63.200 0.575 0.000 0.939 104 S HN 0.544 nan 8.310 nan 0.000 0.490 105 A N 4.488 127.649 122.820 0.568 0.000 2.451 105 A HA 0.315 4.634 4.320 -0.001 0.000 0.266 105 A C 0.766 178.378 177.584 0.048 0.000 1.119 105 A CA -0.294 51.927 52.037 0.306 0.000 0.786 105 A CB 0.038 19.097 19.000 0.099 0.000 1.061 105 A HN 0.981 nan 8.150 nan 0.000 0.503 106 E N 1.029 121.174 120.200 -0.090 0.000 2.476 106 E HA 0.063 4.413 4.350 -0.001 0.000 0.199 106 E C -0.145 176.363 176.600 -0.155 0.000 1.021 106 E CA 0.461 56.805 56.400 -0.093 0.000 0.907 106 E CB 0.182 29.825 29.700 -0.095 0.000 0.974 106 E HN 0.793 nan 8.360 nan 0.000 0.489 107 K N -0.423 119.834 120.400 -0.238 0.000 2.589 107 K HA 0.457 4.776 4.320 -0.001 0.000 0.265 107 K C -1.015 175.410 176.600 -0.291 0.000 0.935 107 K CA -0.908 55.244 56.287 -0.225 0.000 0.850 107 K CB 1.709 34.097 32.500 -0.186 0.000 1.372 107 K HN -0.064 nan 8.250 nan 0.000 0.420 108 V N -1.668 118.125 119.914 -0.202 0.000 3.147 108 V HA 0.691 4.810 4.120 -0.001 0.000 0.306 108 V C -0.085 176.064 176.094 0.092 0.000 1.209 108 V CA -0.555 61.673 62.300 -0.120 0.000 1.023 108 V CB 1.469 33.139 31.823 -0.254 0.000 1.059 108 V HN 1.057 nan 8.190 nan 0.000 0.435 109 S N 1.367 117.241 115.700 0.290 0.000 2.600 109 S HA 0.253 4.722 4.470 -0.001 0.000 0.265 109 S C 1.492 176.212 174.600 0.201 0.000 1.325 109 S CA 0.211 58.535 58.200 0.206 0.000 1.002 109 S CB 1.067 64.375 63.200 0.180 0.000 0.921 109 S HN 2.142 nan 8.310 nan 0.000 0.554 110 S N 0.733 116.502 115.700 0.115 0.000 2.400 110 S HA -0.207 4.263 4.470 -0.001 0.000 0.232 110 S C 1.350 176.018 174.600 0.112 0.000 1.025 110 S CA 1.367 59.632 58.200 0.109 0.000 0.993 110 S CB -0.866 62.371 63.200 0.063 0.000 0.808 110 S HN 0.810 nan 8.310 nan 0.000 0.478 111 E N 1.124 121.346 120.200 0.037 0.000 2.051 111 E HA -0.012 4.337 4.350 -0.001 0.000 0.192 111 E C 1.613 178.239 176.600 0.043 0.000 0.991 111 E CA 1.424 57.797 56.400 -0.045 0.000 0.799 111 E CB -0.532 29.033 29.700 -0.225 0.000 0.748 111 E HN 0.587 nan 8.360 nan 0.000 0.449 112 F N 0.866 120.955 119.950 0.232 0.000 2.134 112 F HA -0.177 4.350 4.527 -0.001 0.000 0.299 112 F C 2.476 178.572 175.800 0.494 0.000 1.097 112 F CA 1.410 59.649 58.000 0.398 0.000 1.264 112 F CB -0.999 38.283 39.000 0.469 0.000 1.001 112 F HN -0.022 nan 8.300 nan 0.000 0.479 113 T N -0.530 114.366 114.554 0.570 0.000 2.720 113 T HA -0.228 4.122 4.350 -0.001 0.000 0.268 113 T C 1.894 176.876 174.700 0.470 0.000 1.037 113 T CA 1.534 63.938 62.100 0.508 0.000 1.144 113 T CB -0.344 68.715 68.868 0.318 0.000 0.864 113 T HN 0.343 nan 8.240 nan 0.000 0.444 114 Q N 0.561 120.528 119.800 0.278 0.000 2.224 114 Q HA -0.058 4.281 4.340 -0.001 0.000 0.203 114 Q C 0.825 176.894 176.000 0.115 0.000 0.970 114 Q CA 0.658 56.556 55.803 0.158 0.000 0.865 114 Q CB -0.068 28.723 28.738 0.088 0.000 0.922 114 Q HN 0.299 nan 8.270 nan 0.000 0.445 115 D N 0.749 121.255 120.400 0.176 0.000 2.608 115 D HA -0.012 4.627 4.640 -0.001 0.000 0.224 115 D C 0.792 177.092 176.300 0.000 0.000 1.123 115 D CA 0.084 54.144 54.000 0.100 0.000 1.030 115 D CB 0.326 41.221 40.800 0.158 0.000 1.093 115 D HN 0.188 nan 8.370 nan 0.000 0.497 116 T N -0.805 113.599 114.554 -0.251 0.000 2.849 116 T HA -0.184 4.166 4.350 -0.001 0.000 0.270 116 T C 1.774 176.131 174.700 -0.571 0.000 1.066 116 T CA 0.991 62.628 62.100 -0.772 0.000 1.130 116 T CB -0.068 68.517 68.868 -0.472 0.000 0.864 116 T HN 0.226 nan 8.240 nan 0.000 0.481 117 A N 1.494 124.158 122.820 -0.260 0.000 2.119 117 A HA 0.152 4.471 4.320 -0.001 0.000 0.216 117 A C 1.382 178.896 177.584 -0.118 0.000 1.152 117 A CA 0.185 52.120 52.037 -0.170 0.000 0.708 117 A CB -0.348 18.584 19.000 -0.114 0.000 0.805 117 A HN 0.495 nan 8.150 nan 0.000 0.460 118 N N 1.116 119.774 118.700 -0.069 0.000 2.439 118 N HA 0.129 4.868 4.740 -0.001 0.000 0.249 118 N C -1.200 174.291 175.510 -0.031 0.000 1.003 118 N CA -0.154 52.900 53.050 0.007 0.000 0.942 118 N CB 0.875 39.441 38.487 0.133 0.000 1.115 118 N HN 0.119 nan 8.380 nan 0.000 0.505 119 D N 2.569 122.915 120.400 -0.090 0.000 2.462 119 D HA 0.294 4.934 4.640 -0.001 0.000 0.221 119 D C 0.775 177.044 176.300 -0.051 0.000 1.173 119 D CA 0.050 53.975 54.000 -0.125 0.000 0.831 119 D CB 0.630 41.401 40.800 -0.049 0.000 1.001 119 D HN 0.733 nan 8.370 nan 0.000 0.499 120 G N 0.234 108.829 108.800 -0.342 0.000 2.350 120 G HA2 0.258 4.218 3.960 -0.001 0.000 0.282 120 G HA3 0.258 4.218 3.960 -0.001 0.000 0.282 120 G C -2.276 172.118 174.900 -0.843 0.000 1.314 120 G CA -0.939 43.546 45.100 -1.025 0.000 0.915 120 G HN 0.076 nan 8.290 nan 0.000 0.499 121 L N -0.623 119.991 121.223 -1.015 0.000 2.388 121 L HA 0.919 5.258 4.340 -0.001 0.000 0.264 121 L C -1.106 175.537 176.870 -0.378 0.000 0.998 121 L CA -0.842 53.700 54.840 -0.497 0.000 0.817 121 L CB 2.049 43.913 42.059 -0.325 0.000 1.338 121 L HN 0.810 nan 8.230 nan 0.000 0.414 122 L N 3.727 124.766 121.223 -0.306 0.000 2.401 122 L HA 0.687 5.026 4.340 -0.001 0.000 0.263 122 L C 0.102 176.744 176.870 -0.379 0.000 1.004 122 L CA -0.370 54.190 54.840 -0.466 0.000 0.881 122 L CB 1.085 42.599 42.059 -0.910 0.000 1.219 122 L HN 0.760 nan 8.230 nan 0.000 0.441 123 G N 4.035 112.716 108.800 -0.197 0.000 2.398 123 G HA2 0.346 4.305 3.960 -0.001 0.000 0.246 123 G HA3 0.346 4.305 3.960 -0.001 0.000 0.246 123 G C 0.221 175.057 174.900 -0.107 0.000 1.289 123 G CA -0.321 44.736 45.100 -0.072 0.000 0.869 123 G HN 0.720 nan 8.290 nan 0.000 0.543 124 L N 1.646 122.835 121.223 -0.057 0.000 3.016 124 L HA 0.311 4.651 4.340 -0.001 0.000 0.267 124 L C 1.631 178.662 176.870 0.269 0.000 1.182 124 L CA -0.231 54.560 54.840 -0.081 0.000 0.997 124 L CB 0.136 41.902 42.059 -0.488 0.000 1.354 124 L HN 0.620 nan 8.230 nan 0.000 0.569 125 A N -0.135 122.867 122.820 0.303 0.000 2.260 125 A HA 0.507 4.826 4.320 -0.001 0.000 0.278 125 A C -0.415 177.238 177.584 0.115 0.000 1.269 125 A CA -0.218 52.053 52.037 0.389 0.000 0.824 125 A CB 0.046 19.309 19.000 0.439 0.000 1.238 125 A HN 0.049 nan 8.150 nan 0.000 0.507 126 F N 0.029 120.012 119.950 0.055 0.000 2.429 126 F HA 0.214 4.740 4.527 -0.001 0.000 0.348 126 F C 1.820 177.620 175.800 -0.000 0.000 1.109 126 F CA 0.555 58.549 58.000 -0.011 0.000 1.232 126 F CB 0.761 39.672 39.000 -0.148 0.000 1.157 126 F HN 0.474 nan 8.300 nan 0.000 0.564 127 S N 0.548 116.334 115.700 0.143 0.000 2.440 127 S HA -0.231 4.238 4.470 -0.001 0.000 0.240 127 S C 2.224 176.861 174.600 0.062 0.000 1.014 127 S CA 1.368 59.615 58.200 0.078 0.000 0.980 127 S CB -0.528 62.698 63.200 0.044 0.000 0.775 127 S HN 0.797 nan 8.310 nan 0.000 0.499 128 S N 2.289 118.031 115.700 0.071 0.000 2.440 128 S HA -0.112 4.358 4.470 -0.001 0.000 0.238 128 S C 1.457 176.052 174.600 -0.009 0.000 1.010 128 S CA 1.202 59.410 58.200 0.012 0.000 0.972 128 S CB -0.873 62.310 63.200 -0.028 0.000 0.774 128 S HN 0.813 nan 8.310 nan 0.000 0.501 129 I N -1.099 119.470 120.570 -0.002 0.000 3.914 129 I HA 0.332 4.501 4.170 -0.001 0.000 0.333 129 I C 0.262 176.399 176.117 0.033 0.000 1.449 129 I CA -0.751 60.540 61.300 -0.015 0.000 1.135 129 I CB -0.344 37.604 38.000 -0.087 0.000 1.073 129 I HN 0.078 nan 8.210 nan 0.000 0.401 130 N N 2.862 121.588 118.700 0.043 0.000 2.458 130 N HA -0.064 4.675 4.740 -0.001 0.000 0.258 130 N C 1.196 176.742 175.510 0.059 0.000 1.219 130 N CA 1.073 54.155 53.050 0.054 0.000 0.902 130 N CB 1.278 39.788 38.487 0.039 0.000 1.076 130 N HN 0.407 nan 8.380 nan 0.000 0.455 131 T N 0.010 114.614 114.554 0.084 0.000 3.088 131 T HA 0.028 4.378 4.350 -0.001 0.000 0.259 131 T C 0.951 175.720 174.700 0.115 0.000 1.122 131 T CA -0.105 62.055 62.100 0.100 0.000 1.095 131 T CB -0.181 68.767 68.868 0.134 0.000 0.930 131 T HN 0.198 nan 8.240 nan 0.000 0.508 132 V N 2.806 122.790 119.914 0.117 0.000 2.720 132 V HA 0.134 4.253 4.120 -0.001 0.000 0.307 132 V C 0.132 176.275 176.094 0.082 0.000 1.071 132 V CA 0.296 62.672 62.300 0.127 0.000 1.199 132 V CB 0.328 32.208 31.823 0.095 0.000 0.900 132 V HN 0.548 nan 8.190 nan 0.000 0.494 133 Q N 6.249 126.096 119.800 0.077 0.000 2.413 133 Q HA 0.382 4.721 4.340 -0.001 0.000 0.276 133 Q C -1.849 174.171 176.000 0.034 0.000 1.099 133 Q CA -1.878 53.951 55.803 0.043 0.000 0.814 133 Q CB 2.163 30.919 28.738 0.029 0.000 1.379 133 Q HN 0.414 nan 8.270 nan 0.000 0.436 134 P HA -0.024 nan 4.420 nan 0.000 0.229 134 P C -0.183 177.127 177.300 0.017 0.000 1.160 134 P CA 0.614 63.723 63.100 0.015 0.000 0.777 134 P CB 0.557 32.261 31.700 0.007 0.000 0.814 135 T N 1.987 116.554 114.554 0.021 0.000 2.815 135 T HA 0.420 4.769 4.350 -0.001 0.000 0.289 135 T C -2.715 172.001 174.700 0.027 0.000 1.000 135 T CA -1.672 60.440 62.100 0.020 0.000 0.958 135 T CB 1.574 70.452 68.868 0.016 0.000 0.944 135 T HN -0.117 nan 8.240 nan 0.000 0.442 136 P HA 0.136 nan 4.420 nan 0.000 0.268 136 P C -0.284 177.029 177.300 0.022 0.000 1.208 136 P CA -0.335 62.782 63.100 0.028 0.000 0.777 136 P CB 0.542 32.256 31.700 0.023 0.000 0.875 137 Q N 1.267 121.079 119.800 0.021 0.000 2.297 137 Q HA 0.371 4.711 4.340 -0.001 0.000 0.269 137 Q C -0.215 175.786 176.000 0.001 0.000 1.051 137 Q CA -0.789 55.021 55.803 0.012 0.000 0.869 137 Q CB 1.509 30.255 28.738 0.013 0.000 1.346 137 Q HN 0.341 nan 8.270 nan 0.000 0.457 138 K N 1.119 121.509 120.400 -0.017 0.000 2.218 138 K HA 0.222 4.542 4.320 -0.001 0.000 0.276 138 K C 0.401 176.972 176.600 -0.048 0.000 1.022 138 K CA -0.142 56.119 56.287 -0.043 0.000 0.946 138 K CB 0.583 33.027 32.500 -0.094 0.000 1.000 138 K HN 0.688 nan 8.250 nan 0.000 0.468 139 T N -0.847 113.688 114.554 -0.031 0.000 2.766 139 T HA 0.024 4.373 4.350 -0.001 0.000 0.295 139 T C 1.077 175.761 174.700 -0.028 0.000 1.024 139 T CA -0.503 61.596 62.100 -0.002 0.000 1.018 139 T CB 0.314 69.210 68.868 0.046 0.000 1.002 139 T HN 0.503 nan 8.240 nan 0.000 0.532 140 F N 0.750 120.617 119.950 -0.138 0.000 2.102 140 F HA -0.010 4.517 4.527 -0.001 0.000 0.298 140 F C 1.865 177.603 175.800 -0.103 0.000 1.105 140 F CA 1.199 59.099 58.000 -0.167 0.000 1.239 140 F CB -0.628 38.243 39.000 -0.215 0.000 0.991 140 F HN 0.636 nan 8.300 nan 0.000 0.474 141 F N 1.318 121.187 119.950 -0.134 0.000 2.171 141 F HA -0.170 4.357 4.527 -0.001 0.000 0.300 141 F C 2.247 177.952 175.800 -0.158 0.000 1.090 141 F CA 2.055 59.983 58.000 -0.119 0.000 1.293 141 F CB -0.956 38.091 39.000 0.078 0.000 1.013 141 F HN 0.100 nan 8.300 nan 0.000 0.486 142 D N -0.311 119.961 120.400 -0.213 0.000 2.144 142 D HA -0.185 4.454 4.640 -0.001 0.000 0.199 142 D C 1.815 177.872 176.300 -0.404 0.000 0.984 142 D CA 1.672 55.500 54.000 -0.286 0.000 0.834 142 D CB -0.425 40.296 40.800 -0.132 0.000 0.955 142 D HN 0.445 nan 8.370 nan 0.000 0.465 143 N N -0.989 117.395 118.700 -0.526 0.000 2.216 143 N HA -0.104 4.636 4.740 -0.001 0.000 0.183 143 N C 1.716 176.789 175.510 -0.728 0.000 1.017 143 N CA 1.396 53.956 53.050 -0.817 0.000 0.861 143 N CB 0.364 38.015 38.487 -1.394 0.000 0.986 143 N HN 0.196 nan 8.380 nan 0.000 0.428 144 V N -0.535 118.972 119.914 -0.678 0.000 3.644 144 V HA 0.102 4.222 4.120 -0.001 0.000 0.267 144 V C 1.861 177.756 176.094 -0.331 0.000 1.277 144 V CA 0.312 62.340 62.300 -0.453 0.000 1.096 144 V CB -0.203 31.282 31.823 -0.563 0.000 0.828 144 V HN 0.233 nan 8.190 nan 0.000 0.446 145 K N 2.908 123.011 120.400 -0.495 0.000 2.113 145 K HA -0.207 4.112 4.320 -0.001 0.000 0.208 145 K C 2.114 178.592 176.600 -0.202 0.000 1.047 145 K CA 2.282 58.289 56.287 -0.466 0.000 0.928 145 K CB -0.938 31.019 32.500 -0.904 0.000 0.716 145 K HN 0.651 nan 8.250 nan 0.000 0.446 146 S N 0.964 116.559 115.700 -0.175 0.000 2.447 146 S HA -0.100 4.369 4.470 -0.001 0.000 0.233 146 S C 1.979 176.555 174.600 -0.041 0.000 1.006 146 S CA 0.964 59.114 58.200 -0.085 0.000 0.957 146 S CB -0.325 62.831 63.200 -0.074 0.000 0.773 146 S HN 0.527 nan 8.310 nan 0.000 0.507 147 S N 0.606 116.280 115.700 -0.043 0.000 2.575 147 S HA 0.369 4.838 4.470 -0.001 0.000 0.215 147 S C 0.501 175.116 174.600 0.025 0.000 0.966 147 S CA -0.655 57.542 58.200 -0.004 0.000 0.911 147 S CB -0.564 62.637 63.200 0.002 0.000 0.780 147 S HN 0.485 nan 8.310 nan 0.000 0.514 148 L N 1.266 122.513 121.223 0.040 0.000 2.439 148 L HA 0.381 4.720 4.340 -0.001 0.000 0.259 148 L C 1.534 178.463 176.870 0.099 0.000 1.129 148 L CA -0.641 54.262 54.840 0.106 0.000 0.803 148 L CB 0.690 42.860 42.059 0.185 0.000 1.161 148 L HN 0.088 nan 8.230 nan 0.000 0.462 149 S N -0.269 115.503 115.700 0.121 0.000 2.383 149 S HA -0.070 4.400 4.470 -0.001 0.000 0.229 149 S C 0.289 174.956 174.600 0.110 0.000 1.030 149 S CA 1.242 59.503 58.200 0.102 0.000 1.002 149 S CB -0.124 63.141 63.200 0.108 0.000 0.829 149 S HN 0.533 nan 8.310 nan 0.000 0.467 150 E N -0.048 120.242 120.200 0.150 0.000 2.331 150 E HA 0.251 4.601 4.350 -0.001 0.000 0.275 150 E C -2.942 173.770 176.600 0.187 0.000 0.895 150 E CA -2.231 54.255 56.400 0.143 0.000 0.753 150 E CB 1.637 31.425 29.700 0.148 0.000 1.216 150 E HN -0.061 nan 8.360 nan 0.000 0.434 151 P HA 0.164 nan 4.420 nan 0.000 0.231 151 P C -0.167 177.409 177.300 0.461 0.000 1.756 151 P CA 0.267 63.495 63.100 0.213 0.000 0.990 151 P CB -0.619 31.142 31.700 0.103 0.000 1.973 152 I N -0.963 119.910 120.570 0.505 0.000 3.102 152 I HA 0.778 4.947 4.170 -0.001 0.000 0.310 152 I C -1.495 174.753 176.117 0.217 0.000 1.246 152 I CA -1.915 59.578 61.300 0.322 0.000 0.979 152 I CB 2.489 40.548 38.000 0.098 0.000 1.267 152 I HN -0.066 nan 8.210 nan 0.000 0.451 153 F N 1.750 121.517 119.950 -0.304 0.000 2.613 153 F HA 0.987 5.513 4.527 -0.001 0.000 0.310 153 F C -0.952 174.552 175.800 -0.493 0.000 1.085 153 F CA -0.762 56.887 58.000 -0.584 0.000 0.945 153 F CB 1.470 39.788 39.000 -1.137 0.000 1.298 153 F HN 0.796 nan 8.300 nan 0.000 0.455 154 A N 1.759 124.386 122.820 -0.322 0.000 2.454 154 A HA 0.898 5.217 4.320 -0.001 0.000 0.302 154 A C -1.788 175.482 177.584 -0.523 0.000 1.079 154 A CA -0.941 50.802 52.037 -0.491 0.000 0.731 154 A CB 1.916 20.538 19.000 -0.629 0.000 1.299 154 A HN 1.018 nan 8.150 nan 0.000 0.413 155 V N -0.102 119.403 119.914 -0.683 0.000 2.638 155 V HA 0.764 4.883 4.120 -0.001 0.000 0.306 155 V C 0.080 175.744 176.094 -0.718 0.000 1.052 155 V CA -0.075 61.757 62.300 -0.779 0.000 0.885 155 V CB 1.624 33.021 31.823 -0.710 0.000 0.999 155 V HN 1.526 nan 8.190 nan 0.000 0.424 156 A N 5.498 127.972 122.820 -0.575 0.000 3.159 156 A HA 0.677 4.997 4.320 -0.001 0.000 0.330 156 A C -0.450 176.974 177.584 -0.266 0.000 1.032 156 A CA -0.368 51.486 52.037 -0.305 0.000 0.841 156 A CB 0.069 19.041 19.000 -0.046 0.000 1.093 156 A HN 0.781 nan 8.150 nan 0.000 0.478 157 L N 0.886 121.894 121.223 -0.359 0.000 2.452 157 L HA 0.327 4.667 4.340 -0.001 0.000 0.267 157 L C 0.414 177.199 176.870 -0.142 0.000 1.188 157 L CA 0.248 54.850 54.840 -0.397 0.000 0.821 157 L CB 0.695 42.301 42.059 -0.756 0.000 1.102 157 L HN 0.495 nan 8.230 nan 0.000 0.470 158 K N -0.003 120.424 120.400 0.045 0.000 2.435 158 K HA 0.325 4.644 4.320 -0.001 0.000 0.251 158 K C -1.125 175.594 176.600 0.200 0.000 0.954 158 K CA -1.105 55.252 56.287 0.118 0.000 0.820 158 K CB 2.057 34.619 32.500 0.102 0.000 1.292 158 K HN 0.414 nan 8.250 nan 0.000 0.436 159 H N 1.824 120.875 119.070 -0.033 0.000 2.819 159 H HA 0.094 4.649 4.556 -0.001 0.000 0.303 159 H C -0.376 174.938 175.328 -0.023 0.000 1.058 159 H CA 0.706 56.680 56.048 -0.124 0.000 1.471 159 H CB -0.365 29.153 29.762 -0.407 0.000 1.480 159 H HN 0.687 nan 8.280 nan 0.000 0.517 160 N N 2.220 120.697 118.700 -0.373 0.000 2.716 160 N HA -0.248 4.492 4.740 -0.001 0.000 0.250 160 N C -1.076 174.328 175.510 -0.176 0.000 1.033 160 N CA 0.422 53.257 53.050 -0.358 0.000 0.727 160 N CB -0.666 37.482 38.487 -0.566 0.000 0.950 160 N HN 0.723 nan 8.380 nan 0.000 0.541 161 A N -0.888 121.888 122.820 -0.074 0.000 2.601 161 A HA 0.669 4.989 4.320 -0.001 0.000 0.291 161 A C -2.914 174.686 177.584 0.026 0.000 1.075 161 A CA -1.072 50.953 52.037 -0.022 0.000 0.671 161 A CB 1.246 20.247 19.000 0.002 0.000 1.277 161 A HN -0.098 nan 8.150 nan 0.000 0.417 162 P HA 0.441 nan 4.420 nan 0.000 0.268 162 P C 0.326 177.658 177.300 0.053 0.000 1.205 162 P CA 0.588 63.710 63.100 0.038 0.000 0.771 162 P CB 1.112 32.824 31.700 0.021 0.000 0.858 163 G N 0.557 109.391 108.800 0.057 0.000 3.176 163 G HA2 0.712 4.672 3.960 -0.001 0.000 0.272 163 G HA3 0.712 4.672 3.960 -0.001 0.000 0.272 163 G C -1.072 173.825 174.900 -0.005 0.000 1.349 163 G CA -0.647 44.463 45.100 0.017 0.000 0.953 163 G HN 0.502 nan 8.290 nan 0.000 0.559 164 V N -3.592 116.278 119.914 -0.073 0.000 3.159 164 V HA 0.821 4.940 4.120 -0.001 0.000 0.308 164 V C -1.861 174.115 176.094 -0.196 0.000 1.190 164 V CA -1.331 60.943 62.300 -0.043 0.000 1.037 164 V CB 1.736 33.578 31.823 0.032 0.000 1.060 164 V HN 0.697 nan 8.190 nan 0.000 0.437 165 Y N 0.258 120.526 120.300 -0.053 0.000 2.338 165 Y HA 0.674 5.224 4.550 -0.001 0.000 0.333 165 Y C -0.516 175.382 175.900 -0.003 0.000 0.968 165 Y CA -0.455 57.593 58.100 -0.086 0.000 1.123 165 Y CB 1.915 40.387 38.460 0.020 0.000 1.165 165 Y HN 0.748 nan 8.280 nan 0.000 0.452 166 D N 3.806 124.181 120.400 -0.040 0.000 2.192 166 D HA 0.355 4.995 4.640 -0.001 0.000 0.246 166 D C -1.180 175.079 176.300 -0.069 0.000 1.042 166 D CA -0.178 53.824 54.000 0.003 0.000 0.847 166 D CB 1.612 42.228 40.800 -0.306 0.000 1.186 166 D HN 0.227 nan 8.370 nan 0.000 0.461 167 F N 0.015 120.163 119.950 0.331 0.000 2.449 167 F HA 0.437 4.963 4.527 -0.001 0.000 0.342 167 F C 1.307 177.376 175.800 0.450 0.000 1.127 167 F CA -0.507 57.722 58.000 0.382 0.000 0.975 167 F CB 2.123 41.344 39.000 0.368 0.000 1.146 167 F HN 0.568 nan 8.300 nan 0.000 0.444 168 G N 2.531 111.645 108.800 0.524 0.000 2.176 168 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.253 168 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.253 168 G C -0.574 174.605 174.900 0.466 0.000 0.979 168 G CA 0.407 45.774 45.100 0.446 0.000 0.641 168 G HN 1.211 nan 8.290 nan 0.000 0.530 169 Y N -1.637 118.773 120.300 0.183 0.000 2.741 169 Y HA 0.666 5.216 4.550 -0.001 0.000 0.339 169 Y C -0.374 175.628 175.900 0.170 0.000 1.226 169 Y CA -1.020 57.173 58.100 0.155 0.000 1.072 169 Y CB 0.342 38.889 38.460 0.144 0.000 1.331 169 Y HN 0.773 nan 8.280 nan 0.000 0.453 170 T N -0.141 114.408 114.554 -0.008 0.000 2.859 170 T HA 0.418 4.767 4.350 -0.001 0.000 0.281 170 T C -1.214 173.463 174.700 -0.039 0.000 1.005 170 T CA -0.590 61.491 62.100 -0.032 0.000 1.025 170 T CB 1.714 70.645 68.868 0.105 0.000 0.977 170 T HN 0.716 nan 8.240 nan 0.000 0.458 171 D N 1.687 122.061 120.400 -0.045 0.000 2.443 171 D HA 0.208 4.847 4.640 -0.001 0.000 0.221 171 D C 1.200 177.430 176.300 -0.117 0.000 1.097 171 D CA -0.308 53.693 54.000 0.000 0.000 0.865 171 D CB 1.463 42.276 40.800 0.021 0.000 1.034 171 D HN 0.575 nan 8.370 nan 0.000 0.511 172 S N 2.352 117.940 115.700 -0.186 0.000 2.465 172 S HA -0.178 4.292 4.470 -0.001 0.000 0.241 172 S C 1.747 176.002 174.600 -0.574 0.000 1.000 172 S CA 1.738 59.578 58.200 -0.601 0.000 0.964 172 S CB -0.020 62.988 63.200 -0.321 0.000 0.763 172 S HN 0.514 nan 8.310 nan 0.000 0.512 173 S N -0.286 115.243 115.700 -0.285 0.000 2.527 173 S HA 0.200 4.669 4.470 -0.001 0.000 0.222 173 S C 1.502 175.994 174.600 -0.180 0.000 0.985 173 S CA -0.077 58.006 58.200 -0.194 0.000 0.921 173 S CB -0.082 63.073 63.200 -0.075 0.000 0.772 173 S HN 0.339 nan 8.310 nan 0.000 0.529 174 K N 0.637 120.909 120.400 -0.215 0.000 2.379 174 K HA 0.246 4.566 4.320 -0.001 0.000 0.194 174 K C -0.006 176.553 176.600 -0.068 0.000 1.031 174 K CA 0.245 56.488 56.287 -0.073 0.000 1.037 174 K CB -0.026 32.537 32.500 0.106 0.000 0.824 174 K HN 0.785 nan 8.250 nan 0.000 0.516 175 Y N -1.479 118.615 120.300 -0.342 0.000 2.644 175 Y HA 0.573 5.122 4.550 -0.001 0.000 0.338 175 Y C -0.361 175.424 175.900 -0.192 0.000 1.119 175 Y CA -1.587 56.346 58.100 -0.277 0.000 1.060 175 Y CB 0.698 38.880 38.460 -0.464 0.000 1.294 175 Y HN -0.113 nan 8.280 nan 0.000 0.472 176 T N -1.040 113.520 114.554 0.009 0.000 2.912 176 T HA 0.766 5.116 4.350 -0.001 0.000 0.288 176 T C 0.413 175.153 174.700 0.067 0.000 1.030 176 T CA -0.208 61.865 62.100 -0.044 0.000 1.020 176 T CB 1.057 69.919 68.868 -0.009 0.000 1.056 176 T HN 2.216 nan 8.240 nan 0.000 0.480 177 G N 1.777 110.587 108.800 0.017 0.000 2.598 177 G HA2 0.015 3.974 3.960 -0.001 0.000 0.244 177 G HA3 0.015 3.974 3.960 -0.001 0.000 0.244 177 G C -0.023 174.936 174.900 0.098 0.000 1.302 177 G CA -0.147 44.983 45.100 0.049 0.000 0.903 177 G HN 2.015 nan 8.290 nan 0.000 0.575 178 S N -0.532 115.198 115.700 0.051 0.000 2.681 178 S HA 0.772 5.241 4.470 -0.001 0.000 0.299 178 S C 0.202 174.726 174.600 -0.127 0.000 1.113 178 S CA -0.959 57.259 58.200 0.030 0.000 1.013 178 S CB 1.807 65.017 63.200 0.018 0.000 1.076 178 S HN 0.908 nan 8.310 nan 0.000 0.534 179 I N 1.947 122.385 120.570 -0.221 0.000 2.395 179 I HA 0.268 4.437 4.170 -0.001 0.000 0.289 179 I C 0.190 176.028 176.117 -0.465 0.000 1.023 179 I CA 0.036 61.038 61.300 -0.496 0.000 1.350 179 I CB 0.747 38.361 38.000 -0.643 0.000 1.409 179 I HN 0.692 nan 8.210 nan 0.000 0.507 180 T N 6.824 121.071 114.554 -0.511 0.000 2.758 180 T HA 0.485 4.834 4.350 -0.001 0.000 0.285 180 T C -0.473 174.036 174.700 -0.318 0.000 0.981 180 T CA -0.277 61.659 62.100 -0.273 0.000 0.965 180 T CB 0.539 69.342 68.868 -0.108 0.000 0.927 180 T HN 0.161 nan 8.240 nan 0.000 0.448 181 Y N 1.190 121.488 120.300 -0.003 0.000 2.453 181 Y HA 0.662 5.211 4.550 -0.001 0.000 0.326 181 Y C 0.953 176.885 175.900 0.053 0.000 1.186 181 Y CA -0.622 57.481 58.100 0.004 0.000 1.200 181 Y CB 1.956 40.400 38.460 -0.027 0.000 1.247 181 Y HN 0.503 nan 8.280 nan 0.000 0.482 182 T N 1.347 116.052 114.554 0.251 0.000 2.923 182 T HA 0.276 4.626 4.350 -0.001 0.000 0.311 182 T C -1.459 173.353 174.700 0.187 0.000 1.183 182 T CA -0.966 61.251 62.100 0.195 0.000 1.020 182 T CB 0.643 69.632 68.868 0.202 0.000 1.165 182 T HN 0.496 nan 8.240 nan 0.000 0.482 183 D N 2.109 122.600 120.400 0.151 0.000 2.443 183 D HA 0.290 4.929 4.640 -0.001 0.000 0.239 183 D C 0.073 176.473 176.300 0.166 0.000 1.136 183 D CA 0.151 54.229 54.000 0.131 0.000 0.879 183 D CB 1.100 41.952 40.800 0.087 0.000 1.195 183 D HN 0.243 nan 8.370 nan 0.000 0.443 184 V N 1.866 121.874 119.914 0.157 0.000 2.532 184 V HA 0.146 4.265 4.120 -0.001 0.000 0.295 184 V C 0.005 176.130 176.094 0.053 0.000 1.041 184 V CA -0.640 61.768 62.300 0.180 0.000 0.926 184 V CB 1.937 33.921 31.823 0.269 0.000 0.992 184 V HN 0.448 nan 8.190 nan 0.000 0.457 185 D N 3.225 123.648 120.400 0.039 0.000 2.427 185 D HA 0.212 4.851 4.640 -0.001 0.000 0.226 185 D C 0.454 176.654 176.300 -0.166 0.000 1.076 185 D CA -0.521 53.442 54.000 -0.062 0.000 0.849 185 D CB 0.817 41.601 40.800 -0.027 0.000 1.052 185 D HN 0.574 nan 8.370 nan 0.000 0.515 186 N N 1.679 120.152 118.700 -0.379 0.000 2.235 186 N HA -0.084 4.655 4.740 -0.001 0.000 0.209 186 N C 0.959 176.169 175.510 -0.501 0.000 1.122 186 N CA -0.010 52.620 53.050 -0.700 0.000 0.845 186 N CB -0.061 37.440 38.487 -1.643 0.000 1.004 186 N HN 0.202 nan 8.380 nan 0.000 0.499 187 S N -0.155 115.367 115.700 -0.297 0.000 2.440 187 S HA -0.139 4.331 4.470 -0.001 0.000 0.238 187 S C 1.214 175.690 174.600 -0.207 0.000 1.010 187 S CA 0.777 58.846 58.200 -0.218 0.000 0.972 187 S CB -0.197 62.919 63.200 -0.140 0.000 0.774 187 S HN 0.234 nan 8.310 nan 0.000 0.501 188 Q N 0.245 119.908 119.800 -0.228 0.000 2.219 188 Q HA 0.356 4.696 4.340 -0.001 0.000 0.209 188 Q C 1.368 177.039 176.000 -0.547 0.000 0.854 188 Q CA 0.548 56.190 55.803 -0.267 0.000 0.960 188 Q CB 0.325 28.988 28.738 -0.124 0.000 1.116 188 Q HN 0.736 nan 8.270 nan 0.000 0.500 189 G N 0.606 109.138 108.800 -0.447 0.000 2.176 189 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.253 189 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.253 189 G C -0.091 174.687 174.900 -0.204 0.000 0.979 189 G CA 0.023 44.896 45.100 -0.378 0.000 0.641 189 G HN 0.250 nan 8.290 nan 0.000 0.530 190 F N -1.324 118.680 119.950 0.091 0.000 2.461 190 F HA 0.739 5.265 4.527 -0.001 0.000 0.332 190 F C 0.371 176.322 175.800 0.251 0.000 1.073 190 F CA -1.892 56.256 58.000 0.246 0.000 1.017 190 F CB 0.509 39.627 39.000 0.197 0.000 1.301 190 F HN -0.012 nan 8.300 nan 0.000 0.492 191 W N 1.375 123.087 121.300 0.687 0.000 1.738 191 W HA 0.503 5.163 4.660 -0.001 0.000 0.399 191 W C 0.513 177.303 176.519 0.451 0.000 0.744 191 W CA -0.615 57.079 57.345 0.582 0.000 1.695 191 W CB 0.055 29.868 29.460 0.588 0.000 1.820 191 W HN 0.495 nan 8.180 nan 0.000 0.262 192 G N 1.963 111.027 108.800 0.440 0.000 2.444 192 G HA2 0.542 4.501 3.960 -0.001 0.000 0.268 192 G HA3 0.542 4.501 3.960 -0.001 0.000 0.268 192 G C -1.101 174.026 174.900 0.377 0.000 1.203 192 G CA -0.249 45.040 45.100 0.315 0.000 0.835 192 G HN 0.377 nan 8.290 nan 0.000 0.543 193 F N -1.203 118.804 119.950 0.095 0.000 2.741 193 F HA 0.775 5.301 4.527 -0.001 0.000 0.313 193 F C -0.736 175.075 175.800 0.018 0.000 1.153 193 F CA -1.246 56.789 58.000 0.059 0.000 0.931 193 F CB 1.506 40.550 39.000 0.072 0.000 1.335 193 F HN 0.420 nan 8.300 nan 0.000 0.460 194 T N 1.934 116.492 114.554 0.006 0.000 2.847 194 T HA 0.716 5.066 4.350 -0.001 0.000 0.291 194 T C -0.462 174.248 174.700 0.017 0.000 0.998 194 T CA -0.429 61.603 62.100 -0.115 0.000 0.967 194 T CB 1.230 70.088 68.868 -0.016 0.000 0.954 194 T HN 0.932 nan 8.240 nan 0.000 0.441 195 A N 2.446 125.221 122.820 -0.075 0.000 2.401 195 A HA 0.339 4.658 4.320 -0.001 0.000 0.259 195 A C 1.209 178.822 177.584 0.049 0.000 1.103 195 A CA -0.397 51.659 52.037 0.030 0.000 0.789 195 A CB 0.184 19.198 19.000 0.024 0.000 1.035 195 A HN 0.876 nan 8.150 nan 0.000 0.491 196 D N 1.687 122.113 120.400 0.045 0.000 2.144 196 D HA 0.043 4.682 4.640 -0.001 0.000 0.200 196 D C 0.983 177.313 176.300 0.050 0.000 0.978 196 D CA 1.958 55.982 54.000 0.041 0.000 0.833 196 D CB 0.292 41.106 40.800 0.024 0.000 0.961 196 D HN 0.717 nan 8.370 nan 0.000 0.470 197 G N -0.972 107.864 108.800 0.060 0.000 2.606 197 G HA2 0.488 4.447 3.960 -0.001 0.000 0.300 197 G HA3 0.488 4.447 3.960 -0.001 0.000 0.300 197 G C -1.868 173.111 174.900 0.132 0.000 1.360 197 G CA -0.681 44.458 45.100 0.064 0.000 0.783 197 G HN 0.163 nan 8.290 nan 0.000 0.484 198 Y N -2.481 117.761 120.300 -0.096 0.000 2.725 198 Y HA 0.863 5.412 4.550 -0.001 0.000 0.333 198 Y C -0.635 175.108 175.900 -0.261 0.000 1.242 198 Y CA -1.260 56.712 58.100 -0.212 0.000 1.059 198 Y CB 1.502 39.853 38.460 -0.182 0.000 1.306 198 Y HN 0.998 nan 8.280 nan 0.000 0.454 199 S N 0.674 116.185 115.700 -0.315 0.000 2.543 199 S HA 0.658 5.127 4.470 -0.001 0.000 0.271 199 S C -1.818 172.632 174.600 -0.250 0.000 1.148 199 S CA -0.652 57.374 58.200 -0.289 0.000 0.914 199 S CB 0.714 63.772 63.200 -0.236 0.000 1.096 199 S HN 0.679 nan 8.310 nan 0.000 0.471 200 I N 4.850 125.397 120.570 -0.039 0.000 2.306 200 I HA 0.501 4.670 4.170 -0.001 0.000 0.288 200 I C 1.233 177.358 176.117 0.013 0.000 1.036 200 I CA 0.209 61.582 61.300 0.123 0.000 1.221 200 I CB 0.540 38.665 38.000 0.209 0.000 1.385 200 I HN 1.042 nan 8.210 nan 0.000 0.472 201 G N 4.930 113.742 108.800 0.019 0.000 2.583 201 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.292 201 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.292 201 G C 0.607 175.471 174.900 -0.059 0.000 1.203 201 G CA 0.368 45.451 45.100 -0.027 0.000 0.987 201 G HN 0.504 nan 8.290 nan 0.000 0.554 202 S N 1.213 116.875 115.700 -0.063 0.000 2.605 202 S HA 0.223 4.692 4.470 -0.001 0.000 0.217 202 S C 0.374 174.924 174.600 -0.083 0.000 0.958 202 S CA 0.603 58.759 58.200 -0.072 0.000 0.919 202 S CB 0.146 63.309 63.200 -0.061 0.000 0.780 202 S HN 0.616 nan 8.310 nan 0.000 0.507 203 D N 3.161 123.510 120.400 -0.084 0.000 2.428 203 D HA 0.175 4.815 4.640 -0.001 0.000 0.221 203 D C -0.108 176.104 176.300 -0.146 0.000 1.123 203 D CA -0.027 53.915 54.000 -0.095 0.000 0.869 203 D CB 0.819 41.577 40.800 -0.071 0.000 1.032 203 D HN 0.274 nan 8.370 nan 0.000 0.506 204 S N 2.235 117.832 115.700 -0.172 0.000 2.610 204 S HA 0.501 4.971 4.470 -0.001 0.000 0.273 204 S C 0.065 174.470 174.600 -0.325 0.000 1.274 204 S CA -0.749 57.297 58.200 -0.256 0.000 1.023 204 S CB 1.877 64.956 63.200 -0.200 0.000 0.962 204 S HN 0.251 nan 8.310 nan 0.000 0.523 205 S N 0.287 115.667 115.700 -0.534 0.000 2.526 205 S HA 0.485 4.955 4.470 -0.001 0.000 0.293 205 S C 0.664 175.040 174.600 -0.373 0.000 1.092 205 S CA -0.300 57.575 58.200 -0.542 0.000 0.980 205 S CB 1.370 63.948 63.200 -1.036 0.000 1.048 205 S HN 1.014 nan 8.310 nan 0.000 0.483 206 S N 2.186 117.769 115.700 -0.196 0.000 2.593 206 S HA 0.186 4.655 4.470 -0.001 0.000 0.217 206 S C -0.091 174.484 174.600 -0.040 0.000 0.966 206 S CA -0.255 57.883 58.200 -0.103 0.000 0.914 206 S CB -0.341 62.819 63.200 -0.067 0.000 0.776 206 S HN 0.692 nan 8.310 nan 0.000 0.523 207 D N 3.356 123.747 120.400 -0.015 0.000 2.302 207 D HA 0.352 4.991 4.640 -0.001 0.000 0.248 207 D C 0.486 176.895 176.300 0.182 0.000 1.094 207 D CA 0.107 54.169 54.000 0.102 0.000 0.897 207 D CB 1.584 42.498 40.800 0.191 0.000 1.200 207 D HN 0.434 nan 8.370 nan 0.000 0.429 208 S N 1.118 116.896 115.700 0.130 0.000 2.645 208 S HA 0.623 5.092 4.470 -0.001 0.000 0.266 208 S C 0.184 174.857 174.600 0.121 0.000 1.258 208 S CA -0.748 57.524 58.200 0.120 0.000 0.990 208 S CB 0.894 64.132 63.200 0.062 0.000 0.967 208 S HN 0.397 nan 8.310 nan 0.000 0.556 209 I N 0.867 121.485 120.570 0.080 0.000 2.512 209 I HA 0.299 4.469 4.170 -0.001 0.000 0.287 209 I C -0.698 175.401 176.117 -0.029 0.000 1.069 209 I CA -0.415 60.908 61.300 0.039 0.000 1.056 209 I CB 2.428 40.474 38.000 0.078 0.000 1.229 209 I HN 0.611 nan 8.210 nan 0.000 0.429 210 T N 4.352 118.886 114.554 -0.032 0.000 2.794 210 T HA 0.780 5.130 4.350 -0.001 0.000 0.280 210 T C 0.185 174.863 174.700 -0.036 0.000 0.987 210 T CA -0.494 61.549 62.100 -0.095 0.000 0.993 210 T CB 1.861 70.703 68.868 -0.043 0.000 0.939 210 T HN 0.926 nan 8.240 nan 0.000 0.449 211 G N 1.803 110.518 108.800 -0.141 0.000 2.578 211 G HA2 0.667 4.626 3.960 -0.001 0.000 0.302 211 G HA3 0.667 4.626 3.960 -0.001 0.000 0.302 211 G C -1.667 173.250 174.900 0.029 0.000 1.243 211 G CA -0.746 44.399 45.100 0.074 0.000 0.843 211 G HN 0.925 nan 8.290 nan 0.000 0.486 212 I N -2.547 118.204 120.570 0.301 0.000 2.828 212 I HA 0.866 5.036 4.170 -0.001 0.000 0.302 212 I C -0.091 176.427 176.117 0.668 0.000 1.101 212 I CA -1.467 60.090 61.300 0.430 0.000 1.031 212 I CB 2.445 40.592 38.000 0.245 0.000 1.231 212 I HN 0.790 nan 8.210 nan 0.000 0.427 213 A N 2.880 126.136 122.820 0.726 0.000 2.279 213 A HA 0.488 4.807 4.320 -0.001 0.000 0.306 213 A C -0.891 177.041 177.584 0.580 0.000 1.300 213 A CA -0.105 52.313 52.037 0.634 0.000 0.925 213 A CB -0.014 19.200 19.000 0.356 0.000 1.152 213 A HN 0.716 nan 8.150 nan 0.000 0.544 214 D N 2.605 123.290 120.400 0.475 0.000 2.440 214 D HA 0.245 4.884 4.640 -0.001 0.000 0.252 214 D C 1.339 177.824 176.300 0.308 0.000 1.180 214 D CA 0.269 54.493 54.000 0.375 0.000 0.894 214 D CB 1.181 42.157 40.800 0.293 0.000 1.111 214 D HN 0.450 nan 8.370 nan 0.000 0.544 215 T N -0.110 114.609 114.554 0.274 0.000 3.007 215 T HA 0.007 4.357 4.350 -0.001 0.000 0.270 215 T C 1.695 176.532 174.700 0.229 0.000 1.107 215 T CA 0.772 63.000 62.100 0.213 0.000 1.118 215 T CB 0.001 68.993 68.868 0.207 0.000 0.889 215 T HN 0.317 nan 8.240 nan 0.000 0.506 216 G N 0.454 109.401 108.800 0.244 0.000 2.985 216 G HA2 0.249 4.208 3.960 -0.001 0.000 0.209 216 G HA3 0.249 4.208 3.960 -0.001 0.000 0.209 216 G C 0.284 175.317 174.900 0.221 0.000 1.165 216 G CA -0.114 45.132 45.100 0.244 0.000 0.776 216 G HN 0.501 nan 8.290 nan 0.000 0.541 217 T N 0.109 114.787 114.554 0.206 0.000 2.823 217 T HA 0.370 4.719 4.350 -0.001 0.000 0.279 217 T C 1.357 176.147 174.700 0.150 0.000 0.998 217 T CA -0.366 61.830 62.100 0.160 0.000 0.994 217 T CB 1.938 70.889 68.868 0.138 0.000 0.960 217 T HN -0.023 nan 8.240 nan 0.000 0.448 218 T N 3.067 117.683 114.554 0.104 0.000 2.732 218 T HA 0.101 4.450 4.350 -0.001 0.000 0.261 218 T C 0.996 175.698 174.700 0.003 0.000 1.040 218 T CA 1.026 63.176 62.100 0.083 0.000 1.145 218 T CB -0.130 68.744 68.868 0.010 0.000 0.866 218 T HN 0.328 nan 8.240 nan 0.000 0.427 219 L N 0.237 121.417 121.223 -0.072 0.000 2.544 219 L HA 0.586 4.926 4.340 -0.001 0.000 0.256 219 L C -0.466 176.376 176.870 -0.046 0.000 1.097 219 L CA -1.237 53.540 54.840 -0.104 0.000 0.812 219 L CB 0.403 42.371 42.059 -0.151 0.000 1.440 219 L HN 0.064 nan 8.230 nan 0.000 0.496 220 L N 1.777 122.941 121.223 -0.100 0.000 2.264 220 L HA 0.432 4.772 4.340 -0.001 0.000 0.287 220 L C -0.906 175.793 176.870 -0.285 0.000 1.039 220 L CA 0.058 54.779 54.840 -0.198 0.000 0.829 220 L CB 0.371 42.298 42.059 -0.221 0.000 1.211 220 L HN 0.296 nan 8.230 nan 0.000 0.427 221 L N 6.724 127.772 121.223 -0.291 0.000 2.265 221 L HA 0.523 4.862 4.340 -0.001 0.000 0.289 221 L C -0.426 176.237 176.870 -0.346 0.000 1.033 221 L CA -0.283 54.403 54.840 -0.256 0.000 0.814 221 L CB 0.996 42.951 42.059 -0.174 0.000 1.203 221 L HN 0.571 nan 8.230 nan 0.000 0.423 222 L N 1.080 122.108 121.223 -0.326 0.000 2.235 222 L HA 0.544 4.884 4.340 -0.001 0.000 0.260 222 L C -0.444 176.302 176.870 -0.208 0.000 1.025 222 L CA -1.224 53.416 54.840 -0.333 0.000 0.836 222 L CB 1.505 43.294 42.059 -0.451 0.000 1.395 222 L HN 0.395 nan 8.230 nan 0.000 0.443 223 D N 0.511 120.805 120.400 -0.178 0.000 2.443 223 D HA -0.029 4.610 4.640 -0.001 0.000 0.239 223 D C 0.529 176.783 176.300 -0.076 0.000 1.136 223 D CA 0.095 54.032 54.000 -0.105 0.000 0.879 223 D CB 0.849 41.601 40.800 -0.080 0.000 1.195 223 D HN 0.423 nan 8.370 nan 0.000 0.443 224 D N 0.563 120.941 120.400 -0.038 0.000 2.133 224 D HA -0.188 4.451 4.640 -0.001 0.000 0.195 224 D C 1.985 178.292 176.300 0.013 0.000 0.997 224 D CA 1.625 55.626 54.000 0.001 0.000 0.840 224 D CB -0.157 40.643 40.800 0.001 0.000 0.947 224 D HN 0.453 nan 8.370 nan 0.000 0.452 225 S N 0.610 116.312 115.700 0.004 0.000 2.374 225 S HA -0.177 4.293 4.470 -0.001 0.000 0.227 225 S C 2.272 176.888 174.600 0.027 0.000 1.037 225 S CA 0.920 59.134 58.200 0.023 0.000 1.024 225 S CB -0.710 62.508 63.200 0.029 0.000 0.861 225 S HN 0.312 nan 8.310 nan 0.000 0.456 226 I N 1.131 121.692 120.570 -0.015 0.000 2.333 226 I HA -0.069 4.101 4.170 -0.001 0.000 0.246 226 I C 2.478 178.567 176.117 -0.046 0.000 1.106 226 I CA 0.770 62.054 61.300 -0.027 0.000 1.411 226 I CB -0.469 37.420 38.000 -0.185 0.000 1.082 226 I HN 0.217 nan 8.210 nan 0.000 0.420 227 V N 1.025 120.891 119.914 -0.080 0.000 2.295 227 V HA -0.291 3.828 4.120 -0.001 0.000 0.246 227 V C 2.071 178.141 176.094 -0.039 0.000 1.049 227 V CA 2.014 64.270 62.300 -0.073 0.000 1.024 227 V CB -0.680 31.162 31.823 0.030 0.000 0.648 227 V HN 0.381 nan 8.190 nan 0.000 0.447 228 D N 0.468 120.882 120.400 0.024 0.000 2.117 228 D HA -0.120 4.519 4.640 -0.001 0.000 0.197 228 D C 2.219 178.525 176.300 0.009 0.000 0.987 228 D CA 1.655 55.682 54.000 0.045 0.000 0.829 228 D CB -0.394 40.470 40.800 0.106 0.000 0.961 228 D HN 0.441 nan 8.370 nan 0.000 0.460 229 A N -0.002 122.831 122.820 0.023 0.000 1.902 229 A HA -0.214 4.105 4.320 -0.001 0.000 0.217 229 A C 2.193 179.759 177.584 -0.030 0.000 1.181 229 A CA 1.250 53.302 52.037 0.025 0.000 0.623 229 A CB -1.014 18.037 19.000 0.085 0.000 0.818 229 A HN 0.333 nan 8.150 nan 0.000 0.443 230 Y N -0.816 119.379 120.300 -0.176 0.000 2.114 230 Y HA -0.262 4.287 4.550 -0.001 0.000 0.284 230 Y C 2.057 177.698 175.900 -0.432 0.000 1.143 230 Y CA 2.049 59.958 58.100 -0.319 0.000 1.135 230 Y CB -0.521 37.615 38.460 -0.539 0.000 0.980 230 Y HN 0.388 nan 8.280 nan 0.000 0.499 231 Y N -0.059 120.102 120.300 -0.232 0.000 2.571 231 Y HA -0.094 4.455 4.550 -0.001 0.000 0.294 231 Y C 2.177 177.944 175.900 -0.221 0.000 1.141 231 Y CA 0.857 58.767 58.100 -0.316 0.000 1.308 231 Y CB -0.137 38.012 38.460 -0.519 0.000 1.002 231 Y HN 0.195 nan 8.280 nan 0.000 0.551 232 E N 0.285 120.435 120.200 -0.082 0.000 2.274 232 E HA -0.141 4.209 4.350 -0.001 0.000 0.194 232 E C 1.489 178.029 176.600 -0.099 0.000 0.996 232 E CA 0.931 57.308 56.400 -0.039 0.000 0.840 232 E CB -0.006 29.680 29.700 -0.024 0.000 0.772 232 E HN 0.274 nan 8.360 nan 0.000 0.491 233 Q N -0.394 119.274 119.800 -0.221 0.000 2.360 233 Q HA 0.152 4.491 4.340 -0.001 0.000 0.202 233 Q C -0.489 175.349 176.000 -0.269 0.000 0.915 233 Q CA 0.095 55.744 55.803 -0.256 0.000 0.943 233 Q CB 1.092 29.615 28.738 -0.359 0.000 1.064 233 Q HN 0.064 nan 8.270 nan 0.000 0.511 234 V N 2.204 121.983 119.914 -0.225 0.000 2.334 234 V HA 0.206 4.326 4.120 -0.001 0.000 0.281 234 V C 0.018 176.090 176.094 -0.036 0.000 1.016 234 V CA -0.864 61.334 62.300 -0.170 0.000 0.832 234 V CB 1.070 32.780 31.823 -0.189 0.000 0.999 234 V HN 0.200 nan 8.190 nan 0.000 0.439 235 N N 3.811 122.494 118.700 -0.028 0.000 2.447 235 N HA 0.297 5.037 4.740 -0.001 0.000 0.263 235 N C 1.244 176.796 175.510 0.071 0.000 1.226 235 N CA 0.724 53.786 53.050 0.020 0.000 0.906 235 N CB 0.636 39.130 38.487 0.011 0.000 1.060 235 N HN 1.101 nan 8.380 nan 0.000 0.468 236 G N 0.744 109.596 108.800 0.087 0.000 2.176 236 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.253 236 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.253 236 G C 0.256 175.256 174.900 0.166 0.000 0.979 236 G CA 0.042 45.210 45.100 0.114 0.000 0.641 236 G HN 0.854 nan 8.290 nan 0.000 0.530 237 A N -0.143 122.798 122.820 0.201 0.000 2.425 237 A HA 0.827 5.147 4.320 -0.001 0.000 0.242 237 A C 0.778 178.510 177.584 0.246 0.000 1.077 237 A CA 1.208 53.414 52.037 0.282 0.000 0.781 237 A CB 0.581 19.773 19.000 0.321 0.000 1.020 237 A HN 2.208 nan 8.150 nan 0.000 0.494 238 S N 0.017 115.859 115.700 0.237 0.000 2.565 238 S HA 0.438 4.907 4.470 -0.001 0.000 0.274 238 S C -1.184 173.369 174.600 -0.078 0.000 1.144 238 S CA -0.654 57.626 58.200 0.134 0.000 0.849 238 S CB 0.424 63.662 63.200 0.063 0.000 1.103 238 S HN 1.088 nan 8.310 nan 0.000 0.455 239 Y N 1.857 121.901 120.300 -0.426 0.000 2.436 239 Y HA 0.451 5.000 4.550 -0.001 0.000 0.343 239 Y C -0.078 175.651 175.900 -0.284 0.000 1.008 239 Y CA -0.077 57.639 58.100 -0.639 0.000 1.241 239 Y CB 0.645 38.686 38.460 -0.699 0.000 1.153 239 Y HN 0.890 nan 8.280 nan 0.000 0.521 240 D N 3.764 123.730 120.400 -0.723 0.000 2.396 240 D HA 0.115 4.755 4.640 -0.001 0.000 0.225 240 D C 0.958 176.898 176.300 -0.600 0.000 1.121 240 D CA 0.117 53.841 54.000 -0.460 0.000 0.853 240 D CB 1.212 41.855 40.800 -0.263 0.000 1.043 240 D HN 0.609 nan 8.370 nan 0.000 0.500 241 S N 2.386 117.882 115.700 -0.340 0.000 2.370 241 S HA -0.214 4.256 4.470 -0.001 0.000 0.226 241 S C 2.011 176.535 174.600 -0.126 0.000 1.033 241 S CA 1.927 60.027 58.200 -0.165 0.000 1.011 241 S CB -0.211 62.989 63.200 0.000 0.000 0.852 241 S HN 0.609 nan 8.310 nan 0.000 0.457 242 S N 0.055 115.690 115.700 -0.110 0.000 2.423 242 S HA 0.019 4.488 4.470 -0.001 0.000 0.231 242 S C 1.745 176.297 174.600 -0.080 0.000 1.014 242 S CA 0.520 58.676 58.200 -0.074 0.000 0.965 242 S CB -0.341 62.824 63.200 -0.059 0.000 0.785 242 S HN 0.508 nan 8.310 nan 0.000 0.495 243 Q N 0.714 120.453 119.800 -0.102 0.000 2.402 243 Q HA 0.245 4.584 4.340 -0.001 0.000 0.206 243 Q C 1.338 177.339 176.000 0.002 0.000 0.919 243 Q CA 0.687 56.461 55.803 -0.047 0.000 0.923 243 Q CB -0.126 28.654 28.738 0.071 0.000 1.048 243 Q HN 0.796 nan 8.270 nan 0.000 0.515 244 G N 0.603 109.343 108.800 -0.100 0.000 2.272 244 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.280 244 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.280 244 G C 0.288 175.234 174.900 0.075 0.000 1.067 244 G CA 0.423 45.512 45.100 -0.018 0.000 0.902 244 G HN 0.666 nan 8.290 nan 0.000 0.500 245 G N -2.053 106.570 108.800 -0.294 0.000 2.322 245 G HA2 0.537 4.496 3.960 -0.001 0.000 0.295 245 G HA3 0.537 4.496 3.960 -0.001 0.000 0.295 245 G C -0.878 173.689 174.900 -0.556 0.000 1.369 245 G CA -0.762 44.213 45.100 -0.210 0.000 0.821 245 G HN 0.571 nan 8.290 nan 0.000 0.536 246 Y N -0.010 119.995 120.300 -0.491 0.000 2.359 246 Y HA 0.439 4.989 4.550 -0.001 0.000 0.330 246 Y C 1.226 176.755 175.900 -0.618 0.000 1.143 246 Y CA 0.505 58.265 58.100 -0.567 0.000 1.318 246 Y CB 1.360 39.191 38.460 -1.048 0.000 1.234 246 Y HN 0.569 nan 8.280 nan 0.000 0.522 247 V N 1.525 121.305 119.914 -0.224 0.000 3.155 247 V HA 0.882 5.001 4.120 -0.001 0.000 0.313 247 V C -1.060 174.998 176.094 -0.061 0.000 1.162 247 V CA -1.400 60.724 62.300 -0.294 0.000 1.048 247 V CB 2.299 33.996 31.823 -0.210 0.000 1.092 247 V HN 0.638 nan 8.190 nan 0.000 0.447 248 F N -2.837 117.128 119.950 0.026 0.000 2.770 248 F HA 0.870 5.396 4.527 -0.001 0.000 0.313 248 F C -3.283 172.555 175.800 0.064 0.000 1.154 248 F CA -2.568 55.467 58.000 0.059 0.000 0.923 248 F CB 0.749 39.810 39.000 0.102 0.000 1.301 248 F HN 0.323 nan 8.300 nan 0.000 0.449 249 P HA 0.144 nan 4.420 nan 0.000 0.264 249 P C 0.366 177.816 177.300 0.249 0.000 1.193 249 P CA 0.419 63.625 63.100 0.177 0.000 0.763 249 P CB 1.085 32.876 31.700 0.152 0.000 0.810 250 S N 1.718 117.500 115.700 0.136 0.000 2.440 250 S HA -0.169 4.300 4.470 -0.001 0.000 0.240 250 S C 1.611 176.326 174.600 0.192 0.000 1.014 250 S CA 1.916 60.209 58.200 0.155 0.000 0.980 250 S CB -0.643 62.604 63.200 0.078 0.000 0.775 250 S HN 0.658 nan 8.310 nan 0.000 0.499 251 S N 0.800 116.594 115.700 0.156 0.000 2.575 251 S HA 0.506 4.975 4.470 -0.001 0.000 0.215 251 S C 0.690 175.364 174.600 0.123 0.000 0.966 251 S CA 0.016 58.289 58.200 0.123 0.000 0.911 251 S CB -0.154 63.097 63.200 0.084 0.000 0.780 251 S HN 0.461 nan 8.310 nan 0.000 0.514 252 A N 1.909 124.831 122.820 0.171 0.000 2.531 252 A HA 0.469 4.788 4.320 -0.001 0.000 0.236 252 A C 0.471 178.075 177.584 0.034 0.000 1.062 252 A CA -0.193 51.908 52.037 0.107 0.000 0.760 252 A CB -0.040 19.047 19.000 0.145 0.000 0.995 252 A HN 0.389 nan 8.150 nan 0.000 0.501 253 S N 1.527 117.219 115.700 -0.013 0.000 2.499 253 S HA 0.435 4.904 4.470 -0.001 0.000 0.275 253 S C -0.201 174.335 174.600 -0.107 0.000 1.257 253 S CA -0.194 57.984 58.200 -0.037 0.000 1.050 253 S CB 0.082 63.262 63.200 -0.034 0.000 0.937 253 S HN 0.487 nan 8.310 nan 0.000 0.490 254 L N 5.711 126.878 121.223 -0.093 0.000 2.296 254 L HA 0.495 4.835 4.340 -0.001 0.000 0.286 254 L C -1.955 174.885 176.870 -0.050 0.000 1.023 254 L CA -2.072 52.694 54.840 -0.122 0.000 0.812 254 L CB 1.223 43.242 42.059 -0.065 0.000 1.223 254 L HN 0.386 nan 8.230 nan 0.000 0.421 255 P HA 0.177 nan 4.420 nan 0.000 0.276 255 P C -1.070 176.318 177.300 0.146 0.000 1.244 255 P CA -0.536 62.549 63.100 -0.025 0.000 0.801 255 P CB 1.073 32.694 31.700 -0.131 0.000 1.006 256 D N 0.264 120.724 120.400 0.100 0.000 2.360 256 D HA 0.307 4.946 4.640 -0.001 0.000 0.242 256 D C -0.657 175.786 176.300 0.239 0.000 1.184 256 D CA 0.498 54.574 54.000 0.126 0.000 0.930 256 D CB 0.108 40.927 40.800 0.031 0.000 1.161 256 D HN 0.268 nan 8.370 nan 0.000 0.447 257 F N 0.508 120.508 119.950 0.084 0.000 2.557 257 F HA 0.386 4.912 4.527 -0.001 0.000 0.316 257 F C -0.707 175.158 175.800 0.108 0.000 1.141 257 F CA -0.464 57.591 58.000 0.092 0.000 0.922 257 F CB 1.186 40.171 39.000 -0.025 0.000 1.194 257 F HN 0.276 nan 8.300 nan 0.000 0.443 258 S N 4.732 120.113 115.700 -0.532 0.000 2.632 258 S HA 0.911 5.380 4.470 -0.001 0.000 0.289 258 S C -1.118 173.299 174.600 -0.305 0.000 1.115 258 S CA -0.490 57.575 58.200 -0.224 0.000 0.889 258 S CB 1.612 64.714 63.200 -0.163 0.000 1.116 258 S HN 1.188 nan 8.310 nan 0.000 0.486 259 V N -1.444 118.470 119.914 0.001 0.000 2.823 259 V HA 0.820 4.940 4.120 -0.001 0.000 0.312 259 V C -0.503 175.569 176.094 -0.038 0.000 1.072 259 V CA -0.587 61.743 62.300 0.050 0.000 0.937 259 V CB 1.342 33.286 31.823 0.202 0.000 1.013 259 V HN 0.932 nan 8.190 nan 0.000 0.430 260 T N 6.114 120.644 114.554 -0.040 0.000 2.799 260 T HA 0.672 5.021 4.350 -0.001 0.000 0.286 260 T C -0.375 174.295 174.700 -0.051 0.000 0.973 260 T CA -0.140 61.914 62.100 -0.076 0.000 1.035 260 T CB 0.814 69.642 68.868 -0.066 0.000 0.932 260 T HN 0.595 nan 8.240 nan 0.000 0.469 261 I N 3.602 124.141 120.570 -0.053 0.000 2.466 261 I HA 0.407 4.576 4.170 -0.001 0.000 0.279 261 I C 1.184 177.328 176.117 0.045 0.000 1.033 261 I CA -0.158 61.124 61.300 -0.030 0.000 1.123 261 I CB 0.085 37.995 38.000 -0.150 0.000 1.237 261 I HN 0.926 nan 8.210 nan 0.000 0.460 262 G N 6.880 115.705 108.800 0.041 0.000 2.591 262 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.298 262 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.298 262 G C 0.356 175.283 174.900 0.045 0.000 1.195 262 G CA 0.720 45.851 45.100 0.052 0.000 0.989 262 G HN 0.701 nan 8.290 nan 0.000 0.551 263 D N -0.073 120.367 120.400 0.066 0.000 2.427 263 D HA 0.335 4.974 4.640 -0.001 0.000 0.224 263 D C 0.196 176.553 176.300 0.096 0.000 1.157 263 D CA -0.005 54.028 54.000 0.056 0.000 0.828 263 D CB -0.067 40.764 40.800 0.050 0.000 0.974 263 D HN 0.601 nan 8.370 nan 0.000 0.498 264 Y N 0.433 120.712 120.300 -0.035 0.000 2.429 264 Y HA 0.480 5.029 4.550 -0.001 0.000 0.342 264 Y C -0.823 175.044 175.900 -0.055 0.000 1.004 264 Y CA -0.741 57.334 58.100 -0.041 0.000 1.075 264 Y CB 2.110 40.544 38.460 -0.043 0.000 1.214 264 Y HN -0.246 nan 8.280 nan 0.000 0.455 265 T N 5.498 119.450 114.554 -1.004 0.000 2.756 265 T HA 0.597 4.946 4.350 -0.001 0.000 0.290 265 T C -0.600 173.442 174.700 -1.095 0.000 0.985 265 T CA -0.510 61.125 62.100 -0.775 0.000 0.955 265 T CB 0.747 69.363 68.868 -0.420 0.000 0.930 265 T HN 0.749 nan 8.240 nan 0.000 0.451 266 A N 3.693 126.184 122.820 -0.548 0.000 2.366 266 A HA 0.561 4.880 4.320 -0.001 0.000 0.322 266 A C 0.539 178.117 177.584 -0.011 0.000 1.397 266 A CA -0.557 51.389 52.037 -0.151 0.000 0.984 266 A CB -0.105 19.007 19.000 0.188 0.000 1.149 266 A HN 0.688 nan 8.150 nan 0.000 0.540 267 T N 2.247 116.762 114.554 -0.065 0.000 2.767 267 T HA 0.413 4.763 4.350 -0.001 0.000 0.288 267 T C -0.037 174.682 174.700 0.031 0.000 0.963 267 T CA -0.190 61.903 62.100 -0.012 0.000 1.019 267 T CB 1.143 69.971 68.868 -0.067 0.000 0.923 267 T HN 0.316 nan 8.240 nan 0.000 0.468 268 V N 7.254 127.244 119.914 0.127 0.000 2.348 268 V HA 0.276 4.396 4.120 -0.001 0.000 0.270 268 V C -2.158 173.951 176.094 0.025 0.000 1.037 268 V CA -2.186 60.198 62.300 0.140 0.000 0.872 268 V CB 0.767 32.780 31.823 0.316 0.000 1.002 268 V HN 0.696 nan 8.190 nan 0.000 0.464 269 P HA 0.106 nan 4.420 nan 0.000 0.268 269 P C 1.216 178.447 177.300 -0.116 0.000 1.204 269 P CA 0.177 63.135 63.100 -0.238 0.000 0.768 269 P CB 0.857 32.230 31.700 -0.544 0.000 0.842 270 G N 2.546 111.331 108.800 -0.026 0.000 2.475 270 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.220 270 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.220 270 G C 1.407 176.344 174.900 0.061 0.000 1.125 270 G CA 0.349 45.480 45.100 0.052 0.000 0.755 270 G HN 0.491 nan 8.290 nan 0.000 0.565 271 E N 0.111 120.307 120.200 -0.006 0.000 2.097 271 E HA -0.172 4.177 4.350 -0.001 0.000 0.196 271 E C 2.044 178.754 176.600 0.184 0.000 1.000 271 E CA 0.950 57.384 56.400 0.056 0.000 0.804 271 E CB -0.262 29.427 29.700 -0.019 0.000 0.740 271 E HN 0.530 nan 8.360 nan 0.000 0.454 272 Y N -0.024 120.261 120.300 -0.026 0.000 2.509 272 Y HA 0.014 4.564 4.550 -0.001 0.000 0.293 272 Y C 2.232 178.196 175.900 0.106 0.000 1.133 272 Y CA 0.087 58.160 58.100 -0.044 0.000 1.283 272 Y CB -0.434 38.008 38.460 -0.031 0.000 1.001 272 Y HN 0.067 nan 8.280 nan 0.000 0.555 273 I N -0.377 120.359 120.570 0.276 0.000 3.251 273 I HA -0.083 4.086 4.170 -0.001 0.000 0.277 273 I C 0.727 177.100 176.117 0.427 0.000 1.268 273 I CA 0.528 61.985 61.300 0.261 0.000 1.449 273 I CB -0.260 37.822 38.000 0.136 0.000 1.083 273 I HN 0.029 nan 8.210 nan 0.000 0.464 274 S N 0.545 116.495 115.700 0.417 0.000 3.363 274 S HA 0.130 4.599 4.470 -0.001 0.000 0.267 274 S C 0.711 175.548 174.600 0.394 0.000 1.288 274 S CA -0.646 57.861 58.200 0.511 0.000 0.948 274 S CB -0.299 63.142 63.200 0.401 0.000 1.397 274 S HN 0.258 nan 8.310 nan 0.000 0.493 275 F N 3.404 123.527 119.950 0.287 0.000 2.014 275 F HA 0.305 4.831 4.527 -0.001 0.000 0.295 275 F C 0.975 176.885 175.800 0.184 0.000 1.145 275 F CA 1.239 59.381 58.000 0.237 0.000 1.178 275 F CB -0.495 38.687 39.000 0.304 0.000 0.972 275 F HN 0.676 nan 8.300 nan 0.000 0.476 276 A N -0.330 122.526 122.820 0.060 0.000 2.515 276 A HA 0.351 4.671 4.320 -0.001 0.000 0.298 276 A C -1.499 176.085 177.584 0.001 0.000 1.059 276 A CA -0.682 51.277 52.037 -0.130 0.000 0.698 276 A CB 0.658 19.504 19.000 -0.257 0.000 1.289 276 A HN 0.197 nan 8.150 nan 0.000 0.404 277 D N 1.356 121.730 120.400 -0.043 0.000 2.351 277 D HA 0.291 4.931 4.640 -0.001 0.000 0.251 277 D C 0.701 176.982 176.300 -0.033 0.000 1.137 277 D CA 0.398 54.380 54.000 -0.030 0.000 0.879 277 D CB 1.492 42.275 40.800 -0.028 0.000 1.181 277 D HN 0.713 nan 8.370 nan 0.000 0.448 278 V N 1.145 121.042 119.914 -0.029 0.000 3.085 278 V HA 0.513 4.632 4.120 -0.001 0.000 0.345 278 V C 0.813 176.887 176.094 -0.033 0.000 1.397 278 V CA 0.311 62.592 62.300 -0.030 0.000 1.165 278 V CB -0.315 31.502 31.823 -0.010 0.000 1.153 278 V HN 0.786 nan 8.190 nan 0.000 0.495 279 G N 1.720 110.501 108.800 -0.030 0.000 2.860 279 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.553 279 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.553 279 G C -0.031 174.856 174.900 -0.022 0.000 1.439 279 G CA -0.014 45.072 45.100 -0.025 0.000 0.879 279 G HN 1.370 nan 8.290 nan 0.000 0.545 280 N N -1.348 117.343 118.700 -0.015 0.000 2.714 280 N HA 0.019 4.758 4.740 -0.001 0.000 0.250 280 N C 1.809 177.315 175.510 -0.006 0.000 1.117 280 N CA 2.775 55.819 53.050 -0.011 0.000 0.719 280 N CB -1.212 37.266 38.487 -0.015 0.000 1.081 280 N HN 2.598 nan 8.380 nan 0.000 0.557 281 G N -1.873 106.924 108.800 -0.004 0.000 2.225 281 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.267 281 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.267 281 G C -0.261 174.639 174.900 -0.001 0.000 1.024 281 G CA 0.702 45.805 45.100 0.005 0.000 0.784 281 G HN 0.464 nan 8.290 nan 0.000 0.507 282 Q N -0.494 119.288 119.800 -0.029 0.000 2.351 282 Q HA 0.726 5.065 4.340 -0.001 0.000 0.273 282 Q C -0.310 175.608 176.000 -0.137 0.000 1.077 282 Q CA -0.261 55.495 55.803 -0.078 0.000 0.843 282 Q CB 2.053 30.744 28.738 -0.077 0.000 1.367 282 Q HN 0.197 nan 8.270 nan 0.000 0.449 283 T N 1.235 115.588 114.554 -0.336 0.000 2.861 283 T HA 0.432 4.781 4.350 -0.001 0.000 0.287 283 T C -0.994 173.344 174.700 -0.603 0.000 1.003 283 T CA -0.454 61.408 62.100 -0.397 0.000 0.977 283 T CB 0.698 69.352 68.868 -0.357 0.000 0.996 283 T HN 0.357 nan 8.240 nan 0.000 0.448 284 F N 2.539 122.311 119.950 -0.297 0.000 2.427 284 F HA 0.566 5.092 4.527 -0.001 0.000 0.352 284 F C 0.946 176.790 175.800 0.073 0.000 1.100 284 F CA -0.257 57.668 58.000 -0.126 0.000 1.191 284 F CB 0.501 39.536 39.000 0.059 0.000 1.128 284 F HN 0.641 nan 8.300 nan 0.000 0.533 285 G N 3.238 111.889 108.800 -0.248 0.000 2.467 285 G HA2 0.354 4.314 3.960 -0.001 0.000 0.257 285 G HA3 0.354 4.314 3.960 -0.001 0.000 0.257 285 G C 0.856 175.873 174.900 0.194 0.000 1.227 285 G CA -0.237 45.053 45.100 0.316 0.000 0.835 285 G HN 1.043 nan 8.290 nan 0.000 0.556 286 G N 0.453 109.430 108.800 0.295 0.000 2.572 286 G HA2 0.076 4.036 3.960 -0.001 0.000 0.216 286 G HA3 0.076 4.036 3.960 -0.001 0.000 0.216 286 G C 0.632 175.513 174.900 -0.031 0.000 1.133 286 G CA 0.034 45.214 45.100 0.133 0.000 0.791 286 G HN 0.522 nan 8.290 nan 0.000 0.538 287 I N 0.836 121.374 120.570 -0.053 0.000 2.354 287 I HA 0.380 4.549 4.170 -0.001 0.000 0.292 287 I C -0.609 175.503 176.117 -0.009 0.000 0.989 287 I CA -0.583 60.593 61.300 -0.207 0.000 1.188 287 I CB 1.750 39.388 38.000 -0.603 0.000 1.342 287 I HN -0.003 nan 8.210 nan 0.000 0.457 288 Q N 3.174 122.941 119.800 -0.054 0.000 2.615 288 Q HA 0.371 4.711 4.340 -0.001 0.000 0.298 288 Q C -0.743 175.258 176.000 0.001 0.000 1.023 288 Q CA -0.784 55.048 55.803 0.049 0.000 0.768 288 Q CB 2.022 30.795 28.738 0.059 0.000 1.500 288 Q HN 0.570 nan 8.270 nan 0.000 0.441 289 S N 0.879 116.618 115.700 0.065 0.000 2.564 289 S HA 0.061 4.530 4.470 -0.001 0.000 0.278 289 S C 0.638 175.210 174.600 -0.047 0.000 1.333 289 S CA -0.137 58.067 58.200 0.007 0.000 1.048 289 S CB 0.099 63.323 63.200 0.040 0.000 0.900 289 S HN 0.607 nan 8.310 nan 0.000 0.505 290 N N 2.764 121.405 118.700 -0.098 0.000 2.313 290 N HA 0.052 4.791 4.740 -0.001 0.000 0.207 290 N C 0.127 175.559 175.510 -0.129 0.000 1.141 290 N CA -0.191 52.774 53.050 -0.142 0.000 0.830 290 N CB -0.112 38.259 38.487 -0.193 0.000 1.008 290 N HN 0.322 nan 8.380 nan 0.000 0.481 291 S N -0.436 115.217 115.700 -0.079 0.000 2.626 291 S HA 0.317 4.786 4.470 -0.001 0.000 0.303 291 S C 1.496 176.053 174.600 -0.071 0.000 1.256 291 S CA 1.014 59.175 58.200 -0.065 0.000 1.069 291 S CB -0.580 62.594 63.200 -0.043 0.000 0.807 291 S HN 0.849 nan 8.310 nan 0.000 0.500 292 G N 4.368 113.125 108.800 -0.071 0.000 2.299 292 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.237 292 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.237 292 G C 0.807 175.642 174.900 -0.108 0.000 1.027 292 G CA 0.367 45.429 45.100 -0.064 0.000 0.619 292 G HN 0.692 nan 8.290 nan 0.000 0.513 293 I N 0.861 121.311 120.570 -0.200 0.000 2.333 293 I HA 0.281 4.450 4.170 -0.001 0.000 0.246 293 I C 2.509 178.358 176.117 -0.446 0.000 1.106 293 I CA 1.645 62.706 61.300 -0.398 0.000 1.411 293 I CB -0.281 37.355 38.000 -0.606 0.000 1.082 293 I HN 1.081 nan 8.210 nan 0.000 0.420 294 G N 1.172 109.809 108.800 -0.272 0.000 2.213 294 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.236 294 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.236 294 G C 0.202 175.147 174.900 0.076 0.000 0.991 294 G CA 0.145 45.213 45.100 -0.053 0.000 0.629 294 G HN 0.433 nan 8.290 nan 0.000 0.517 295 F N -0.875 119.065 119.950 -0.017 0.000 2.741 295 F HA 0.830 5.356 4.527 -0.001 0.000 0.313 295 F C -0.119 175.637 175.800 -0.073 0.000 1.153 295 F CA -1.033 56.947 58.000 -0.034 0.000 0.931 295 F CB 0.574 39.570 39.000 -0.006 0.000 1.335 295 F HN 0.068 nan 8.300 nan 0.000 0.460 296 S N 1.686 117.479 115.700 0.155 0.000 2.601 296 S HA 0.675 5.144 4.470 -0.001 0.000 0.271 296 S C -0.612 174.014 174.600 0.043 0.000 1.305 296 S CA -0.491 57.674 58.200 -0.058 0.000 1.022 296 S CB 0.894 63.962 63.200 -0.221 0.000 0.940 296 S HN 0.425 nan 8.310 nan 0.000 0.525 297 I N 2.731 123.214 120.570 -0.145 0.000 2.410 297 I HA 0.291 4.460 4.170 -0.001 0.000 0.286 297 I C -1.091 174.952 176.117 -0.124 0.000 1.009 297 I CA -0.570 60.733 61.300 0.004 0.000 1.111 297 I CB 0.738 38.740 38.000 0.003 0.000 1.262 297 I HN 0.498 nan 8.210 nan 0.000 0.443 298 F N 4.983 124.993 119.950 0.099 0.000 2.515 298 F HA 0.448 4.974 4.527 -0.001 0.000 0.353 298 F C 1.322 177.279 175.800 0.262 0.000 1.213 298 F CA -0.208 57.852 58.000 0.099 0.000 1.194 298 F CB 0.482 39.524 39.000 0.069 0.000 1.488 298 F HN 0.519 nan 8.300 nan 0.000 0.619 299 G N 1.223 110.185 108.800 0.270 0.000 2.508 299 G HA2 0.041 4.000 3.960 -0.001 0.000 0.278 299 G HA3 0.041 4.000 3.960 -0.001 0.000 0.278 299 G C 0.703 175.777 174.900 0.289 0.000 1.389 299 G CA -0.444 44.809 45.100 0.255 0.000 1.050 299 G HN 0.375 nan 8.290 nan 0.000 0.522 300 D N -0.954 119.578 120.400 0.219 0.000 2.133 300 D HA -0.155 4.485 4.640 -0.001 0.000 0.195 300 D C 2.697 179.117 176.300 0.200 0.000 0.997 300 D CA 0.925 55.037 54.000 0.187 0.000 0.840 300 D CB -0.502 40.463 40.800 0.274 0.000 0.947 300 D HN 0.058 nan 8.370 nan 0.000 0.452 301 V N 0.723 120.763 119.914 0.210 0.000 2.324 301 V HA -0.271 3.848 4.120 -0.001 0.000 0.250 301 V C 2.117 178.379 176.094 0.280 0.000 1.060 301 V CA 1.671 64.099 62.300 0.213 0.000 1.042 301 V CB -0.521 31.395 31.823 0.155 0.000 0.650 301 V HN 0.135 nan 8.190 nan 0.000 0.450 302 F N -0.099 119.956 119.950 0.175 0.000 2.179 302 F HA 0.014 4.541 4.527 -0.001 0.000 0.292 302 F C 2.022 177.972 175.800 0.250 0.000 1.089 302 F CA 1.341 59.491 58.000 0.249 0.000 1.295 302 F CB -0.217 38.979 39.000 0.328 0.000 1.041 302 F HN -0.001 nan 8.300 nan 0.000 0.487 303 L N 1.389 122.729 121.223 0.195 0.000 2.127 303 L HA -0.243 4.096 4.340 -0.001 0.000 0.211 303 L C 2.291 179.097 176.870 -0.107 0.000 1.089 303 L CA 1.776 56.618 54.840 0.003 0.000 0.757 303 L CB -0.985 41.141 42.059 0.112 0.000 0.899 303 L HN 0.226 nan 8.230 nan 0.000 0.434 304 K N 0.036 120.406 120.400 -0.050 0.000 2.616 304 K HA -0.041 4.279 4.320 -0.001 0.000 0.192 304 K C 1.339 177.991 176.600 0.086 0.000 1.031 304 K CA 1.199 57.458 56.287 -0.046 0.000 1.004 304 K CB -0.156 32.304 32.500 -0.066 0.000 0.810 304 K HN 0.349 nan 8.250 nan 0.000 0.497 305 S N -0.997 114.750 115.700 0.077 0.000 2.603 305 S HA 0.141 4.610 4.470 -0.001 0.000 0.232 305 S C 0.078 174.694 174.600 0.027 0.000 1.016 305 S CA -0.748 57.539 58.200 0.145 0.000 0.976 305 S CB 0.242 63.522 63.200 0.134 0.000 0.921 305 S HN 0.154 nan 8.310 nan 0.000 0.516 306 Q N 0.541 120.307 119.800 -0.057 0.000 2.416 306 Q HA 0.423 4.763 4.340 -0.001 0.000 0.279 306 Q C -1.873 174.101 176.000 -0.044 0.000 1.101 306 Q CA -0.671 55.112 55.803 -0.033 0.000 0.830 306 Q CB 1.676 30.358 28.738 -0.093 0.000 1.402 306 Q HN 0.463 nan 8.270 nan 0.000 0.445 307 Y N 0.677 120.878 120.300 -0.166 0.000 2.402 307 Y HA 0.441 4.991 4.550 -0.001 0.000 0.332 307 Y C -1.133 174.518 175.900 -0.415 0.000 0.960 307 Y CA -0.599 57.350 58.100 -0.251 0.000 1.228 307 Y CB 0.834 39.162 38.460 -0.220 0.000 1.120 307 Y HN 0.274 nan 8.280 nan 0.000 0.491 308 V N 7.020 126.514 119.914 -0.699 0.000 2.398 308 V HA 0.409 4.528 4.120 -0.001 0.000 0.286 308 V C -0.555 175.040 176.094 -0.831 0.000 1.026 308 V CA -0.986 60.815 62.300 -0.833 0.000 0.868 308 V CB 1.400 32.766 31.823 -0.762 0.000 0.982 308 V HN 0.523 nan 8.190 nan 0.000 0.443 309 V N 5.233 124.624 119.914 -0.872 0.000 2.370 309 V HA 0.447 4.566 4.120 -0.001 0.000 0.279 309 V C -0.611 174.985 176.094 -0.829 0.000 1.029 309 V CA -0.350 61.561 62.300 -0.647 0.000 0.870 309 V CB 1.081 32.688 31.823 -0.361 0.000 0.984 309 V HN 0.663 nan 8.190 nan 0.000 0.451 310 F N 3.003 122.269 119.950 -1.140 0.000 2.313 310 F HA 0.403 4.929 4.527 -0.001 0.000 0.369 310 F C 0.394 175.662 175.800 -0.885 0.000 1.109 310 F CA -0.805 56.272 58.000 -1.539 0.000 1.132 310 F CB 0.858 38.055 39.000 -3.005 0.000 1.291 310 F HN 0.410 nan 8.300 nan 0.000 0.496 311 D N 2.534 122.850 120.400 -0.139 0.000 2.329 311 D HA 0.387 5.026 4.640 -0.001 0.000 0.232 311 D C 0.843 177.394 176.300 0.418 0.000 1.088 311 D CA -0.105 53.971 54.000 0.127 0.000 0.835 311 D CB 1.893 42.708 40.800 0.025 0.000 1.078 311 D HN 0.565 nan 8.370 nan 0.000 0.495 312 A N 3.016 126.137 122.820 0.502 0.000 2.067 312 A HA -0.048 4.271 4.320 -0.001 0.000 0.219 312 A C 1.079 178.824 177.584 0.269 0.000 1.158 312 A CA 0.687 53.019 52.037 0.491 0.000 0.661 312 A CB -0.312 18.966 19.000 0.463 0.000 0.801 312 A HN 0.538 nan 8.150 nan 0.000 0.452 313 S N -1.127 114.681 115.700 0.179 0.000 2.422 313 S HA 0.548 5.018 4.470 -0.001 0.000 0.283 313 S C 0.749 175.391 174.600 0.069 0.000 1.163 313 S CA 0.273 58.528 58.200 0.091 0.000 1.054 313 S CB 0.707 63.931 63.200 0.041 0.000 0.967 313 S HN 1.596 nan 8.310 nan 0.000 0.499 314 G N 3.952 112.791 108.800 0.065 0.000 2.650 314 G HA2 -0.032 3.928 3.960 -0.001 0.000 0.193 314 G HA3 -0.032 3.928 3.960 -0.001 0.000 0.193 314 G C -2.450 172.480 174.900 0.049 0.000 2.403 314 G CA -0.108 45.020 45.100 0.047 0.000 1.493 314 G HN 0.805 nan 8.290 nan 0.000 0.459 315 P HA 0.627 nan 4.420 nan 0.000 0.278 315 P C -0.785 176.627 177.300 0.187 0.000 1.266 315 P CA -0.240 62.970 63.100 0.184 0.000 0.807 315 P CB 1.342 33.185 31.700 0.238 0.000 1.094 316 R N -0.317 120.335 120.500 0.253 0.000 2.764 316 R HA 0.695 5.034 4.340 -0.001 0.000 0.270 316 R C -1.538 174.871 176.300 0.181 0.000 1.014 316 R CA -1.067 55.151 56.100 0.196 0.000 0.904 316 R CB 0.997 31.349 30.300 0.086 0.000 1.236 316 R HN 0.361 nan 8.270 nan 0.000 0.466 317 L N 0.843 122.115 121.223 0.080 0.000 2.356 317 L HA 0.615 4.954 4.340 -0.001 0.000 0.277 317 L C -0.210 176.472 176.870 -0.312 0.000 0.996 317 L CA -0.775 53.880 54.840 -0.309 0.000 0.822 317 L CB 2.308 44.071 42.059 -0.493 0.000 1.256 317 L HN 0.976 nan 8.230 nan 0.000 0.413 318 G N 2.360 110.756 108.800 -0.673 0.000 2.420 318 G HA2 0.716 4.675 3.960 -0.001 0.000 0.331 318 G HA3 0.716 4.675 3.960 -0.001 0.000 0.331 318 G C -1.481 172.774 174.900 -1.075 0.000 1.168 318 G CA -0.258 44.261 45.100 -0.968 0.000 0.936 318 G HN 0.294 nan 8.290 nan 0.000 0.479 319 F N 0.197 119.744 119.950 -0.672 0.000 2.565 319 F HA 0.800 5.326 4.527 -0.001 0.000 0.313 319 F C 0.350 175.635 175.800 -0.859 0.000 1.091 319 F CA -0.707 56.939 58.000 -0.590 0.000 0.915 319 F CB 2.809 41.599 39.000 -0.350 0.000 1.208 319 F HN 0.750 nan 8.300 nan 0.000 0.453 320 A N 1.028 123.540 122.820 -0.513 0.000 2.604 320 A HA 0.837 5.157 4.320 -0.001 0.000 0.295 320 A C -1.421 176.107 177.584 -0.095 0.000 1.067 320 A CA -0.671 51.041 52.037 -0.542 0.000 0.683 320 A CB 0.906 19.626 19.000 -0.467 0.000 1.281 320 A HN 1.166 nan 8.150 nan 0.000 0.407 321 A N 1.054 123.932 122.820 0.098 0.000 2.440 321 A HA 0.517 4.836 4.320 -0.001 0.000 0.251 321 A C 0.364 178.040 177.584 0.154 0.000 1.089 321 A CA -0.038 52.125 52.037 0.209 0.000 0.779 321 A CB -0.126 19.011 19.000 0.230 0.000 1.022 321 A HN 0.802 nan 8.150 nan 0.000 0.492 322 Q N 0.682 120.567 119.800 0.142 0.000 2.392 322 Q HA 0.376 4.716 4.340 -0.001 0.000 0.262 322 Q C 0.696 176.747 176.000 0.085 0.000 1.003 322 Q CA 0.182 56.064 55.803 0.132 0.000 0.888 322 Q CB 0.831 29.645 28.738 0.125 0.000 1.260 322 Q HN 0.876 nan 8.270 nan 0.000 0.435 323 A N 0.000 122.850 122.820 0.050 0.000 2.254 323 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 323 A CA 0.000 52.041 52.037 0.007 0.000 0.836 323 A CB 0.000 18.972 19.000 -0.047 0.000 0.831 323 A HN 0.000 nan 8.150 nan 0.000 0.486