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 1nb5_1_C DATA FIRST_RESID 1 DATA SEQUENCE YPPSMDWRKG NFVSPVKNQG ScGSCWTFST TGALESAVAI ATGKMLSLAE DATA SEQUENCE QQLVDcAFNN HGcQGGLPSQ AFEYIRYKGI MGEDTYPYKG QDDHcKFQPX DATA SEQUENCE XKAIAFVKDV ANITMNDEEA MVEAVLYNPV SFAFEVXTND FLMYRKGIYS DATA SEQUENCE STScDKVNHA VLAVGYGIPY WIVKNSWGPQ WGMNGYFLIE RGXXKXXNMc DATA SEQUENCE GLAACASYPI PV 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.914 175.900 0.023 0.000 1.272 1 Y CA 0.000 58.098 58.100 -0.003 0.000 1.940 1 Y CB 0.000 38.417 38.460 -0.071 0.000 1.050 2 P HA 0.201 nan 4.420 nan 0.000 0.270 2 P C -1.521 175.863 177.300 0.139 0.000 1.223 2 P CA -1.016 62.127 63.100 0.072 0.000 0.785 2 P CB 0.827 32.519 31.700 -0.013 0.000 0.923 3 P HA -0.063 nan 4.420 nan 0.000 0.225 3 P C -0.310 176.987 177.300 -0.005 0.000 1.148 3 P CA 1.069 64.192 63.100 0.038 0.000 0.779 3 P CB 0.470 32.151 31.700 -0.031 0.000 0.780 4 S N -0.810 114.770 115.700 -0.199 0.000 2.564 4 S HA 0.694 5.164 4.470 -0.001 0.000 0.274 4 S C -0.852 173.239 174.600 -0.849 0.000 1.124 4 S CA -0.435 57.440 58.200 -0.543 0.000 0.869 4 S CB 1.864 64.864 63.200 -0.333 0.000 1.105 4 S HN -0.046 nan 8.310 nan 0.000 0.472 5 M N 2.454 121.371 119.600 -1.140 0.000 2.471 5 M HA 0.572 5.052 4.480 -0.001 0.000 0.284 5 M C -2.656 173.318 176.300 -0.544 0.000 1.203 5 M CA -0.572 54.208 55.300 -0.866 0.000 0.915 5 M CB 2.162 34.158 32.600 -1.007 0.000 1.734 5 M HN 0.598 nan 8.290 nan 0.000 0.485 6 D N 2.518 122.670 120.400 -0.412 0.000 2.452 6 D HA 0.225 4.864 4.640 -0.001 0.000 0.226 6 D C -0.412 175.788 176.300 -0.165 0.000 1.366 6 D CA -0.027 53.858 54.000 -0.193 0.000 0.986 6 D CB 0.585 41.316 40.800 -0.114 0.000 1.420 6 D HN 0.799 nan 8.370 nan 0.000 0.583 7 W N 2.644 123.991 121.300 0.079 0.000 2.421 7 W HA -0.039 4.620 4.660 -0.001 0.000 0.270 7 W C 2.204 178.858 176.519 0.225 0.000 1.233 7 W CA 0.308 57.752 57.345 0.165 0.000 1.226 7 W CB 0.283 29.839 29.460 0.161 0.000 1.121 7 W HN 0.297 nan 8.180 nan 0.000 0.579 8 R N 0.327 121.009 120.500 0.303 0.000 2.062 8 R HA -0.043 4.297 4.340 -0.001 0.000 0.226 8 R C 1.450 177.799 176.300 0.082 0.000 1.125 8 R CA 0.730 56.941 56.100 0.184 0.000 0.966 8 R CB -0.496 29.866 30.300 0.104 0.000 0.861 8 R HN -0.113 nan 8.270 nan 0.000 0.433 9 K N 1.858 122.277 120.400 0.032 0.000 3.120 9 K HA 0.063 4.383 4.320 -0.001 0.000 0.275 9 K C 0.530 177.124 176.600 -0.009 0.000 0.914 9 K CA 0.148 56.425 56.287 -0.017 0.000 1.125 9 K CB -0.386 32.082 32.500 -0.054 0.000 1.053 9 K HN 0.218 nan 8.250 nan 0.000 0.450 10 G N 0.970 109.809 108.800 0.064 0.000 2.543 10 G HA2 -0.035 3.925 3.960 -0.001 0.000 0.290 10 G HA3 -0.035 3.925 3.960 -0.001 0.000 0.290 10 G C 0.028 174.554 174.900 -0.623 0.000 1.310 10 G CA -0.608 44.264 45.100 -0.379 0.000 1.025 10 G HN 0.195 nan 8.290 nan 0.000 0.502 11 N N -0.086 118.127 118.700 -0.810 0.000 2.892 11 N HA 0.149 4.889 4.740 -0.001 0.000 0.300 11 N C -0.405 174.783 175.510 -0.538 0.000 1.211 11 N CA -0.101 52.657 53.050 -0.486 0.000 1.158 11 N CB -0.696 37.610 38.487 -0.302 0.000 1.455 11 N HN 0.383 nan 8.380 nan 0.000 0.524 12 F N -0.114 119.921 119.950 0.143 0.000 2.775 12 F HA 0.275 4.802 4.527 -0.001 0.000 0.313 12 F C -0.025 175.850 175.800 0.125 0.000 1.121 12 F CA -0.493 57.589 58.000 0.137 0.000 1.206 12 F CB 0.869 40.001 39.000 0.221 0.000 1.052 12 F HN -0.058 nan 8.300 nan 0.000 0.524 13 V N 1.030 121.091 119.914 0.247 0.000 2.462 13 V HA 0.200 4.319 4.120 -0.001 0.000 0.288 13 V C 0.178 176.375 176.094 0.172 0.000 1.020 13 V CA -1.233 61.203 62.300 0.227 0.000 0.857 13 V CB 1.425 33.422 31.823 0.290 0.000 1.013 13 V HN 0.278 nan 8.190 nan 0.000 0.431 14 S N 6.052 121.833 115.700 0.135 0.000 2.563 14 S HA 0.278 4.747 4.470 -0.001 0.000 0.269 14 S C -2.282 172.387 174.600 0.115 0.000 1.364 14 S CA -0.414 57.849 58.200 0.104 0.000 1.010 14 S CB 0.230 63.478 63.200 0.081 0.000 0.877 14 S HN 0.512 nan 8.310 nan 0.000 0.549 15 P HA 0.203 nan 4.420 nan 0.000 0.272 15 P C -0.724 176.621 177.300 0.074 0.000 1.223 15 P CA -0.591 62.570 63.100 0.101 0.000 0.784 15 P CB 0.309 32.057 31.700 0.079 0.000 0.923 16 V N 3.427 123.386 119.914 0.074 0.000 2.557 16 V HA -0.031 4.088 4.120 -0.001 0.000 0.301 16 V C 0.871 176.959 176.094 -0.010 0.000 1.026 16 V CA 0.714 63.013 62.300 -0.003 0.000 1.137 16 V CB -0.597 31.240 31.823 0.024 0.000 0.917 16 V HN 0.446 nan 8.190 nan 0.000 0.484 17 K N 3.565 123.920 120.400 -0.075 0.000 2.166 17 K HA 0.471 4.791 4.320 -0.001 0.000 0.245 17 K C -0.551 175.886 176.600 -0.272 0.000 0.967 17 K CA -0.970 55.246 56.287 -0.119 0.000 0.863 17 K CB 1.743 34.219 32.500 -0.041 0.000 1.107 17 K HN 0.582 nan 8.250 nan 0.000 0.436 18 N N 2.056 120.599 118.700 -0.261 0.000 2.491 18 N HA 0.057 4.797 4.740 -0.001 0.000 0.274 18 N C -0.427 174.900 175.510 -0.305 0.000 1.023 18 N CA -0.305 52.601 53.050 -0.240 0.000 0.902 18 N CB 0.997 39.452 38.487 -0.052 0.000 1.267 18 N HN 0.513 nan 8.380 nan 0.000 0.503 19 Q N 1.953 121.445 119.800 -0.513 0.000 2.618 19 Q HA 0.639 4.978 4.340 -0.001 0.000 0.194 19 Q C 0.409 176.474 176.000 0.107 0.000 1.131 19 Q CA -0.550 55.145 55.803 -0.180 0.000 0.910 19 Q CB 0.185 28.807 28.738 -0.193 0.000 3.508 19 Q HN 0.432 nan 8.270 nan 0.000 0.473 20 G N -0.856 108.048 108.800 0.172 0.000 3.137 20 G HA2 0.253 4.212 3.960 -0.001 0.000 0.196 20 G HA3 0.253 4.212 3.960 -0.001 0.000 0.196 20 G C -0.298 174.595 174.900 -0.011 0.000 1.135 20 G CA -0.349 44.789 45.100 0.063 0.000 0.803 20 G HN 0.436 nan 8.290 nan 0.000 0.619 21 S N -0.580 115.105 115.700 -0.025 0.000 2.701 21 S HA 0.094 4.563 4.470 -0.001 0.000 0.220 21 S C 0.596 175.192 174.600 -0.007 0.000 0.954 21 S CA -0.062 58.108 58.200 -0.051 0.000 0.936 21 S CB -0.730 62.438 63.200 -0.054 0.000 0.777 21 S HN 0.665 nan 8.310 nan 0.000 0.518 22 c N 2.354 120.980 118.600 0.043 0.000 2.295 22 c HA 0.712 5.282 4.570 -0.001 0.000 0.331 22 c C 1.260 175.432 174.090 0.137 0.000 1.280 22 c CA -0.979 55.401 56.329 0.084 0.000 1.746 22 c CB -0.543 42.020 42.510 0.089 0.000 2.328 22 c HN 0.456 nan 8.230 nan 0.000 0.521 23 G N 4.842 113.732 108.800 0.149 0.000 2.789 23 G HA2 0.260 4.219 3.960 -0.001 0.000 0.281 23 G HA3 0.260 4.219 3.960 -0.001 0.000 0.281 23 G C 0.703 175.771 174.900 0.280 0.000 0.708 23 G CA 0.132 45.360 45.100 0.214 0.000 2.067 23 G HN 0.889 nan 8.290 nan 0.000 0.554 24 S N 0.051 115.870 115.700 0.199 0.000 2.559 24 S HA -0.031 4.439 4.470 -0.001 0.000 0.226 24 S C 2.471 177.082 174.600 0.017 0.000 1.000 24 S CA 0.172 58.354 58.200 -0.029 0.000 0.948 24 S CB -0.283 63.049 63.200 0.220 0.000 0.870 24 S HN 0.874 nan 8.310 nan 0.000 0.497 25 C N 1.129 120.565 119.300 0.227 0.000 2.363 25 C HA -0.197 4.263 4.460 -0.001 0.000 0.274 25 C C 2.414 177.468 174.990 0.107 0.000 1.183 25 C CA 1.235 60.387 59.018 0.223 0.000 1.771 25 C CB -2.189 25.710 27.740 0.265 0.000 2.059 25 C HN 0.926 nan 8.230 nan 0.000 0.455 26 W N 3.239 124.555 121.300 0.026 0.000 2.341 26 W HA -0.075 4.585 4.660 -0.001 0.000 0.283 26 W C 1.832 178.279 176.519 -0.121 0.000 1.215 26 W CA 2.183 59.489 57.345 -0.064 0.000 1.211 26 W CB -1.456 27.960 29.460 -0.073 0.000 1.131 26 W HN 0.328 nan 8.180 nan 0.000 0.552 27 T N 0.809 114.716 114.554 -1.079 0.000 2.777 27 T HA -0.175 4.175 4.350 -0.001 0.000 0.266 27 T C 1.453 175.745 174.700 -0.680 0.000 1.040 27 T CA 1.669 63.100 62.100 -1.115 0.000 1.141 27 T CB -0.782 67.299 68.868 -1.313 0.000 0.868 27 T HN 0.199 nan 8.240 nan 0.000 0.444 28 F N 1.170 120.892 119.950 -0.381 0.000 2.325 28 F HA 0.049 4.575 4.527 -0.001 0.000 0.299 28 F C 2.868 178.556 175.800 -0.186 0.000 1.090 28 F CA 0.541 58.381 58.000 -0.266 0.000 1.392 28 F CB -0.393 38.459 39.000 -0.248 0.000 1.053 28 F HN 0.115 nan 8.300 nan 0.000 0.521 29 S N -0.409 115.276 115.700 -0.024 0.000 2.345 29 S HA -0.155 4.314 4.470 -0.001 0.000 0.219 29 S C 2.174 176.779 174.600 0.008 0.000 1.031 29 S CA 1.940 60.136 58.200 -0.007 0.000 0.984 29 S CB -0.521 62.672 63.200 -0.011 0.000 0.874 29 S HN 0.327 nan 8.310 nan 0.000 0.451 30 T N 1.596 116.064 114.554 -0.143 0.000 2.803 30 T HA -0.115 4.234 4.350 -0.001 0.000 0.269 30 T C 1.996 176.620 174.700 -0.127 0.000 1.052 30 T CA 1.924 63.812 62.100 -0.353 0.000 1.136 30 T CB -0.836 67.735 68.868 -0.495 0.000 0.864 30 T HN 0.795 nan 8.240 nan 0.000 0.467 31 T N -0.082 114.384 114.554 -0.145 0.000 2.852 31 T HA 0.144 4.493 4.350 -0.001 0.000 0.256 31 T C 2.280 176.981 174.700 0.000 0.000 1.038 31 T CA 0.885 62.923 62.100 -0.104 0.000 1.141 31 T CB -1.014 67.729 68.868 -0.208 0.000 0.869 31 T HN 0.348 nan 8.240 nan 0.000 0.439 32 G N 2.026 110.841 108.800 0.025 0.000 2.604 32 G HA2 -0.043 3.917 3.960 -0.001 0.000 0.216 32 G HA3 -0.043 3.917 3.960 -0.001 0.000 0.216 32 G C 1.984 176.933 174.900 0.080 0.000 1.265 32 G CA 1.443 46.578 45.100 0.059 0.000 0.804 32 G HN 0.710 nan 8.290 nan 0.000 0.579 33 A N 0.218 123.116 122.820 0.128 0.000 1.915 33 A HA -0.148 4.171 4.320 -0.001 0.000 0.220 33 A C 2.436 180.087 177.584 0.112 0.000 1.198 33 A CA 2.288 54.413 52.037 0.147 0.000 0.647 33 A CB -0.574 18.623 19.000 0.329 0.000 0.825 33 A HN 0.644 nan 8.150 nan 0.000 0.456 34 L N 0.503 121.839 121.223 0.188 0.000 2.131 34 L HA -0.098 4.242 4.340 -0.001 0.000 0.206 34 L C 2.490 179.393 176.870 0.055 0.000 1.087 34 L CA 2.530 57.449 54.840 0.132 0.000 0.767 34 L CB -0.684 41.491 42.059 0.194 0.000 0.917 34 L HN 0.664 nan 8.230 nan 0.000 0.441 35 E N -1.585 118.644 120.200 0.049 0.000 2.150 35 E HA -0.186 4.164 4.350 -0.001 0.000 0.193 35 E C 2.108 178.740 176.600 0.053 0.000 0.985 35 E CA 1.234 57.660 56.400 0.043 0.000 0.814 35 E CB -0.545 29.178 29.700 0.039 0.000 0.752 35 E HN 0.461 nan 8.360 nan 0.000 0.466 36 S N 0.911 116.632 115.700 0.036 0.000 2.348 36 S HA -0.140 4.329 4.470 -0.001 0.000 0.221 36 S C 2.170 176.728 174.600 -0.070 0.000 1.033 36 S CA 1.447 59.652 58.200 0.009 0.000 1.010 36 S CB -0.395 62.768 63.200 -0.062 0.000 0.891 36 S HN 0.504 nan 8.310 nan 0.000 0.442 37 A N 0.836 123.592 122.820 -0.107 0.000 1.892 37 A HA -0.096 4.223 4.320 -0.001 0.000 0.218 37 A C 2.272 179.823 177.584 -0.055 0.000 1.188 37 A CA 2.059 54.018 52.037 -0.129 0.000 0.631 37 A CB -1.124 17.821 19.000 -0.092 0.000 0.822 37 A HN 0.455 nan 8.150 nan 0.000 0.447 38 V N -0.342 119.576 119.914 0.007 0.000 2.594 38 V HA -0.207 3.913 4.120 -0.001 0.000 0.253 38 V C 2.893 179.032 176.094 0.075 0.000 1.069 38 V CA 1.805 64.132 62.300 0.044 0.000 1.082 38 V CB -1.260 30.601 31.823 0.062 0.000 0.680 38 V HN 0.633 nan 8.190 nan 0.000 0.469 39 A N -0.048 122.838 122.820 0.111 0.000 1.898 39 A HA -0.025 4.294 4.320 -0.001 0.000 0.214 39 A C 2.151 179.912 177.584 0.296 0.000 1.183 39 A CA 1.306 53.489 52.037 0.242 0.000 0.622 39 A CB -0.402 18.805 19.000 0.345 0.000 0.824 39 A HN 0.478 nan 8.150 nan 0.000 0.444 40 I N -0.448 120.129 120.570 0.012 0.000 2.493 40 I HA -0.204 3.965 4.170 -0.001 0.000 0.254 40 I C 2.752 178.801 176.117 -0.113 0.000 1.160 40 I CA 0.829 61.923 61.300 -0.343 0.000 1.445 40 I CB -0.136 37.486 38.000 -0.629 0.000 1.086 40 I HN 0.385 nan 8.210 nan 0.000 0.433 41 A N 0.700 123.502 122.820 -0.030 0.000 1.843 41 A HA -0.116 4.204 4.320 -0.001 0.000 0.213 41 A C 2.319 179.934 177.584 0.051 0.000 1.239 41 A CA 1.767 53.809 52.037 0.008 0.000 0.606 41 A CB -0.975 18.029 19.000 0.007 0.000 0.903 41 A HN 0.398 nan 8.150 nan 0.000 0.455 42 T N -4.642 109.954 114.554 0.069 0.000 3.044 42 T HA 0.417 4.767 4.350 -0.001 0.000 0.250 42 T C 1.447 176.208 174.700 0.102 0.000 1.081 42 T CA 1.146 63.293 62.100 0.077 0.000 1.040 42 T CB 0.444 69.355 68.868 0.070 0.000 0.962 42 T HN 1.785 nan 8.240 nan 0.000 0.506 43 G N 1.612 110.500 108.800 0.146 0.000 2.225 43 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.254 43 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.254 43 G C 0.034 175.007 174.900 0.121 0.000 0.988 43 G CA 0.082 45.284 45.100 0.170 0.000 0.625 43 G HN 0.639 nan 8.290 nan 0.000 0.527 44 K N 0.257 120.716 120.400 0.099 0.000 2.339 44 K HA 0.557 4.877 4.320 -0.001 0.000 0.286 44 K C 0.203 176.852 176.600 0.081 0.000 1.050 44 K CA -0.349 55.984 56.287 0.077 0.000 0.956 44 K CB 0.997 33.539 32.500 0.069 0.000 0.990 44 K HN 0.214 nan 8.250 nan 0.000 0.475 45 M N 4.647 124.286 119.600 0.065 0.000 2.233 45 M HA 0.357 4.836 4.480 -0.001 0.000 0.355 45 M C -1.515 174.816 176.300 0.051 0.000 1.191 45 M CA -0.538 54.800 55.300 0.063 0.000 1.101 45 M CB 0.567 33.197 32.600 0.049 0.000 1.592 45 M HN 0.472 nan 8.290 nan 0.000 0.461 46 L N 1.550 122.802 121.223 0.049 0.000 2.518 46 L HA 0.762 5.102 4.340 -0.001 0.000 0.257 46 L C -0.857 176.030 176.870 0.028 0.000 0.980 46 L CA -0.753 54.108 54.840 0.036 0.000 0.837 46 L CB 1.581 43.658 42.059 0.031 0.000 1.410 46 L HN 0.496 nan 8.230 nan 0.000 0.410 47 S N 1.403 117.115 115.700 0.020 0.000 2.449 47 S HA 0.840 5.309 4.470 -0.001 0.000 0.310 47 S C -0.760 173.834 174.600 -0.011 0.000 1.096 47 S CA -0.458 57.749 58.200 0.011 0.000 1.095 47 S CB 0.518 63.731 63.200 0.022 0.000 1.007 47 S HN 0.508 nan 8.310 nan 0.000 0.474 48 L N 3.572 124.771 121.223 -0.039 0.000 2.312 48 L HA 0.511 4.851 4.340 -0.001 0.000 0.281 48 L C 0.764 177.570 176.870 -0.107 0.000 1.070 48 L CA -0.525 54.271 54.840 -0.073 0.000 0.805 48 L CB 0.523 42.525 42.059 -0.096 0.000 1.174 48 L HN 0.785 nan 8.230 nan 0.000 0.434 49 A N 2.774 125.543 122.820 -0.085 0.000 2.639 49 A HA 0.174 4.494 4.320 -0.001 0.000 0.295 49 A C 1.230 178.686 177.584 -0.215 0.000 1.443 49 A CA -0.230 51.756 52.037 -0.085 0.000 1.117 49 A CB -0.513 18.496 19.000 0.016 0.000 1.098 49 A HN 0.837 nan 8.150 nan 0.000 0.552 50 E N 0.918 120.934 120.200 -0.308 0.000 2.097 50 E HA -0.223 4.127 4.350 -0.001 0.000 0.196 50 E C 1.876 178.279 176.600 -0.330 0.000 1.000 50 E CA 1.559 57.668 56.400 -0.485 0.000 0.804 50 E CB -0.060 29.080 29.700 -0.933 0.000 0.740 50 E HN 0.737 nan 8.360 nan 0.000 0.454 51 Q N 0.338 120.073 119.800 -0.108 0.000 2.173 51 Q HA -0.267 4.072 4.340 -0.001 0.000 0.208 51 Q C 2.149 177.933 176.000 -0.359 0.000 0.989 51 Q CA 1.421 57.196 55.803 -0.046 0.000 0.872 51 Q CB -0.246 28.654 28.738 0.270 0.000 0.909 51 Q HN 0.472 nan 8.270 nan 0.000 0.420 52 Q N -0.329 119.040 119.800 -0.719 0.000 2.077 52 Q HA -0.183 4.156 4.340 -0.001 0.000 0.206 52 Q C 1.969 177.766 176.000 -0.339 0.000 0.989 52 Q CA 1.149 56.512 55.803 -0.733 0.000 0.853 52 Q CB 0.034 28.458 28.738 -0.522 0.000 0.907 52 Q HN 0.266 nan 8.270 nan 0.000 0.418 53 L N -0.521 120.535 121.223 -0.279 0.000 2.201 53 L HA -0.135 4.205 4.340 -0.001 0.000 0.212 53 L C 2.209 179.025 176.870 -0.090 0.000 1.105 53 L CA 0.898 55.621 54.840 -0.194 0.000 0.775 53 L CB -0.711 41.210 42.059 -0.230 0.000 0.913 53 L HN 0.037 nan 8.230 nan 0.000 0.440 54 V N -0.295 119.527 119.914 -0.153 0.000 2.379 54 V HA -0.177 3.943 4.120 -0.001 0.000 0.245 54 V C 0.938 177.059 176.094 0.045 0.000 1.044 54 V CA 1.708 63.995 62.300 -0.023 0.000 1.036 54 V CB -0.338 31.460 31.823 -0.041 0.000 0.664 54 V HN 0.489 nan 8.190 nan 0.000 0.453 55 D N -2.162 118.234 120.400 -0.006 0.000 2.593 55 D HA 0.227 4.867 4.640 -0.001 0.000 0.241 55 D C 0.636 176.930 176.300 -0.008 0.000 1.257 55 D CA 0.288 54.320 54.000 0.053 0.000 0.828 55 D CB 0.506 41.410 40.800 0.173 0.000 1.049 55 D HN 0.524 nan 8.370 nan 0.000 0.490 56 c N -0.381 118.123 118.600 -0.159 0.000 4.673 56 c HA 0.426 4.996 4.570 -0.001 0.000 0.528 56 c C 1.001 174.718 174.090 -0.621 0.000 1.406 56 c CA -0.485 55.682 56.329 -0.271 0.000 2.438 56 c CB -0.159 42.241 42.510 -0.184 0.000 3.494 56 c HN 0.368 nan 8.230 nan 0.000 0.537 57 A N 0.474 122.810 122.820 -0.808 0.000 2.327 57 A HA 0.661 4.980 4.320 -0.001 0.000 0.283 57 A C 0.094 177.513 177.584 -0.274 0.000 1.127 57 A CA 0.234 51.774 52.037 -0.828 0.000 0.810 57 A CB -0.401 18.202 19.000 -0.662 0.000 1.066 57 A HN 0.664 nan 8.150 nan 0.000 0.492 58 F N 0.290 120.176 119.950 -0.106 0.000 3.043 58 F HA -0.219 4.308 4.527 -0.001 0.000 0.290 58 F C 0.957 176.640 175.800 -0.195 0.000 0.844 58 F CA 1.086 59.027 58.000 -0.098 0.000 1.184 58 F CB -2.069 36.926 39.000 -0.009 0.000 1.246 58 F HN 0.924 nan 8.300 nan 0.000 0.536 59 N N -0.129 118.470 118.700 -0.167 0.000 2.878 59 N HA -0.264 4.476 4.740 -0.001 0.000 0.247 59 N C -0.384 174.748 175.510 -0.630 0.000 1.021 59 N CA 1.360 54.231 53.050 -0.298 0.000 0.873 59 N CB -1.384 37.016 38.487 -0.146 0.000 1.128 59 N HN 0.750 nan 8.380 nan 0.000 0.571 60 N N -0.564 117.776 118.700 -0.601 0.000 2.498 60 N HA 0.282 5.022 4.740 -0.001 0.000 0.287 60 N C -0.582 174.416 175.510 -0.852 0.000 1.097 60 N CA -0.282 52.305 53.050 -0.772 0.000 0.973 60 N CB 0.428 38.569 38.487 -0.576 0.000 1.153 60 N HN 0.301 nan 8.380 nan 0.000 0.472 61 H N 0.877 119.738 119.070 -0.349 0.000 2.355 61 H HA 0.261 4.817 4.556 -0.001 0.000 0.232 61 H C 1.219 176.578 175.328 0.052 0.000 1.422 61 H CA -0.291 55.680 56.048 -0.129 0.000 1.261 61 H CB 0.246 29.939 29.762 -0.116 0.000 1.595 61 H HN 0.853 nan 8.280 nan 0.000 0.529 62 G N 0.150 109.119 108.800 0.280 0.000 2.596 62 G HA2 -0.435 3.525 3.960 -0.001 0.000 0.421 62 G HA3 -0.435 3.525 3.960 -0.001 0.000 0.421 62 G C 1.568 176.769 174.900 0.502 0.000 1.364 62 G CA 0.585 45.945 45.100 0.433 0.000 0.954 62 G HN 0.598 nan 8.290 nan 0.000 0.524 63 c N 0.125 118.889 118.600 0.274 0.000 2.460 63 c HA 0.116 4.685 4.570 -0.001 0.000 0.291 63 c C 2.251 176.480 174.090 0.232 0.000 1.493 63 c CA 1.464 57.930 56.329 0.229 0.000 1.748 63 c CB -1.312 41.272 42.510 0.122 0.000 1.656 63 c HN 0.578 nan 8.230 nan 0.000 0.576 64 Q N 0.154 120.092 119.800 0.229 0.000 2.189 64 Q HA 0.446 4.785 4.340 -0.001 0.000 0.221 64 Q C 0.573 176.667 176.000 0.157 0.000 0.848 64 Q CA 0.515 56.410 55.803 0.153 0.000 1.007 64 Q CB 0.582 29.364 28.738 0.074 0.000 1.116 64 Q HN 0.557 nan 8.270 nan 0.000 0.481 65 G N -1.980 106.969 108.800 0.248 0.000 2.375 65 G HA2 0.417 4.377 3.960 -0.001 0.000 0.663 65 G HA3 0.417 4.377 3.960 -0.001 0.000 0.663 65 G C -0.453 174.086 174.900 -0.602 0.000 1.391 65 G CA -0.536 44.599 45.100 0.058 0.000 0.949 65 G HN 0.491 nan 8.290 nan 0.000 0.646 66 G N -1.409 106.904 108.800 -0.812 0.000 2.341 66 G HA2 0.814 4.773 3.960 -0.001 0.000 0.299 66 G HA3 0.814 4.773 3.960 -0.001 0.000 0.299 66 G C -2.153 172.273 174.900 -0.790 0.000 1.274 66 G CA 0.229 44.376 45.100 -1.587 0.000 0.853 66 G HN 2.015 nan 8.290 nan 0.000 0.493 67 L N -0.260 120.506 121.223 -0.760 0.000 2.545 67 L HA 0.656 4.995 4.340 -0.001 0.000 0.258 67 L C -2.224 174.588 176.870 -0.096 0.000 0.942 67 L CA -1.532 53.178 54.840 -0.216 0.000 0.855 67 L CB 2.475 44.448 42.059 -0.144 0.000 1.374 67 L HN 0.298 nan 8.230 nan 0.000 0.411 68 P HA -0.106 nan 4.420 nan 0.000 0.216 68 P C 1.336 178.611 177.300 -0.042 0.000 1.150 68 P CA 1.912 64.972 63.100 -0.067 0.000 0.837 68 P CB 0.240 32.008 31.700 0.113 0.000 0.786 69 S N -0.167 115.625 115.700 0.152 0.000 2.351 69 S HA -0.292 4.177 4.470 -0.001 0.000 0.220 69 S C 2.048 176.721 174.600 0.123 0.000 1.035 69 S CA 1.349 59.676 58.200 0.211 0.000 1.031 69 S CB -1.540 61.733 63.200 0.123 0.000 0.928 69 S HN 0.181 nan 8.310 nan 0.000 0.433 70 Q N 1.578 121.401 119.800 0.039 0.000 2.045 70 Q HA -0.041 4.298 4.340 -0.001 0.000 0.206 70 Q C 2.615 178.589 176.000 -0.043 0.000 0.991 70 Q CA 1.692 57.525 55.803 0.050 0.000 0.851 70 Q CB -0.708 28.014 28.738 -0.027 0.000 0.911 70 Q HN 0.705 nan 8.270 nan 0.000 0.418 71 A N -0.010 122.743 122.820 -0.112 0.000 1.940 71 A HA -0.198 4.122 4.320 -0.001 0.000 0.219 71 A C 1.764 179.211 177.584 -0.228 0.000 1.176 71 A CA 1.416 53.382 52.037 -0.118 0.000 0.631 71 A CB -0.762 18.199 19.000 -0.066 0.000 0.814 71 A HN 0.345 nan 8.150 nan 0.000 0.446 72 F N 0.334 120.259 119.950 -0.042 0.000 2.186 72 F HA -0.076 4.450 4.527 -0.001 0.000 0.299 72 F C 2.486 178.166 175.800 -0.200 0.000 1.090 72 F CA 1.342 59.279 58.000 -0.106 0.000 1.307 72 F CB -0.360 38.591 39.000 -0.082 0.000 1.019 72 F HN 0.205 nan 8.300 nan 0.000 0.489 73 E N -0.700 119.479 120.200 -0.035 0.000 2.072 73 E HA -0.242 4.107 4.350 -0.001 0.000 0.191 73 E C 2.107 178.344 176.600 -0.605 0.000 0.985 73 E CA 1.182 57.499 56.400 -0.138 0.000 0.801 73 E CB -1.069 28.751 29.700 0.200 0.000 0.750 73 E HN 0.503 nan 8.360 nan 0.000 0.452 74 Y N 1.958 121.572 120.300 -1.143 0.000 2.097 74 Y HA -0.211 4.339 4.550 -0.001 0.000 0.282 74 Y C 2.162 177.733 175.900 -0.548 0.000 1.152 74 Y CA 1.644 58.965 58.100 -1.298 0.000 1.136 74 Y CB -0.543 37.447 38.460 -0.784 0.000 0.975 74 Y HN -0.073 nan 8.280 nan 0.000 0.498 75 I N 0.416 120.530 120.570 -0.760 0.000 2.361 75 I HA -0.278 3.891 4.170 -0.001 0.000 0.251 75 I C 2.736 178.585 176.117 -0.447 0.000 1.133 75 I CA 1.521 62.417 61.300 -0.673 0.000 1.413 75 I CB -0.660 37.156 38.000 -0.306 0.000 1.073 75 I HN 0.229 nan 8.210 nan 0.000 0.424 76 R N 1.690 121.980 120.500 -0.349 0.000 2.066 76 R HA -0.167 4.172 4.340 -0.001 0.000 0.232 76 R C 1.219 177.335 176.300 -0.307 0.000 1.131 76 R CA 1.553 57.472 56.100 -0.302 0.000 0.955 76 R CB -0.507 29.567 30.300 -0.376 0.000 0.851 76 R HN 0.338 nan 8.270 nan 0.000 0.432 77 Y N 0.890 121.058 120.300 -0.221 0.000 2.871 77 Y HA 0.121 4.671 4.550 -0.001 0.000 0.378 77 Y C 0.447 176.256 175.900 -0.152 0.000 1.069 77 Y CA 0.307 58.354 58.100 -0.088 0.000 1.662 77 Y CB 0.227 38.773 38.460 0.143 0.000 1.561 77 Y HN -0.039 nan 8.280 nan 0.000 0.483 78 K N 0.068 120.372 120.400 -0.160 0.000 3.308 78 K HA 0.313 4.632 4.320 -0.001 0.000 0.160 78 K C -0.227 176.452 176.600 0.131 0.000 1.001 78 K CA 0.011 56.320 56.287 0.036 0.000 1.001 78 K CB 0.591 33.157 32.500 0.108 0.000 0.660 78 K HN 0.415 nan 8.250 nan 0.000 0.399 79 G N 1.187 109.920 108.800 -0.113 0.000 2.340 79 G HA2 0.122 4.081 3.960 -0.001 0.000 0.527 79 G HA3 0.122 4.081 3.960 -0.001 0.000 0.527 79 G C -2.026 172.655 174.900 -0.366 0.000 1.381 79 G CA -0.929 44.002 45.100 -0.282 0.000 1.001 79 G HN 0.108 nan 8.290 nan 0.000 0.626 80 I N -0.166 120.201 120.570 -0.339 0.000 2.752 80 I HA 0.714 4.884 4.170 -0.001 0.000 0.295 80 I C -0.027 176.021 176.117 -0.115 0.000 1.219 80 I CA -1.453 59.741 61.300 -0.176 0.000 1.030 80 I CB 1.882 39.761 38.000 -0.201 0.000 1.259 80 I HN 0.767 nan 8.210 nan 0.000 0.423 81 M N 4.507 124.122 119.600 0.024 0.000 2.513 81 M HA 0.548 5.027 4.480 -0.001 0.000 0.291 81 M C 0.580 176.883 176.300 0.004 0.000 1.190 81 M CA -0.529 54.789 55.300 0.030 0.000 0.960 81 M CB 0.964 33.637 32.600 0.121 0.000 1.517 81 M HN 0.620 nan 8.290 nan 0.000 0.499 82 G N -0.429 108.382 108.800 0.018 0.000 2.528 82 G HA2 0.223 4.182 3.960 -0.001 0.000 0.289 82 G HA3 0.223 4.182 3.960 -0.001 0.000 0.289 82 G C 0.028 174.958 174.900 0.050 0.000 1.192 82 G CA -0.447 44.663 45.100 0.016 0.000 0.921 82 G HN 0.875 nan 8.290 nan 0.000 0.512 83 E N -0.291 119.933 120.200 0.041 0.000 2.409 83 E HA -0.113 4.237 4.350 -0.001 0.000 0.198 83 E C 1.638 178.287 176.600 0.080 0.000 1.024 83 E CA 0.935 57.378 56.400 0.071 0.000 0.861 83 E CB 0.209 29.943 29.700 0.057 0.000 0.788 83 E HN 0.693 nan 8.360 nan 0.000 0.521 84 D N -0.452 119.985 120.400 0.061 0.000 2.317 84 D HA -0.089 4.551 4.640 -0.001 0.000 0.211 84 D C 1.362 177.692 176.300 0.049 0.000 0.966 84 D CA 1.118 55.148 54.000 0.050 0.000 0.876 84 D CB 0.115 40.938 40.800 0.037 0.000 0.927 84 D HN 0.111 nan 8.370 nan 0.000 0.519 85 T N -3.247 111.349 114.554 0.069 0.000 2.971 85 T HA 0.067 4.417 4.350 -0.001 0.000 0.252 85 T C -0.006 174.753 174.700 0.098 0.000 1.022 85 T CA -0.287 61.852 62.100 0.065 0.000 0.980 85 T CB -0.037 68.869 68.868 0.064 0.000 1.044 85 T HN 0.068 nan 8.240 nan 0.000 0.501 86 Y N 2.144 122.458 120.300 0.024 0.000 2.517 86 Y HA 0.433 4.982 4.550 -0.001 0.000 0.346 86 Y C -3.148 172.778 175.900 0.045 0.000 1.113 86 Y CA -3.194 54.927 58.100 0.035 0.000 1.295 86 Y CB 1.186 39.676 38.460 0.050 0.000 1.094 86 Y HN -0.030 nan 8.280 nan 0.000 0.608 87 P HA -0.049 nan 4.420 nan 0.000 0.266 87 P C -1.054 176.385 177.300 0.232 0.000 1.195 87 P CA 0.328 63.526 63.100 0.164 0.000 0.768 87 P CB 0.335 32.081 31.700 0.078 0.000 0.838 88 Y N 3.796 124.149 120.300 0.089 0.000 2.531 88 Y HA 0.054 4.604 4.550 -0.001 0.000 0.347 88 Y C 1.145 177.089 175.900 0.072 0.000 1.024 88 Y CA 0.373 58.521 58.100 0.080 0.000 1.306 88 Y CB 0.366 38.878 38.460 0.087 0.000 1.149 88 Y HN 0.219 nan 8.280 nan 0.000 0.527 89 K N 4.090 124.314 120.400 -0.293 0.000 2.334 89 K HA 0.218 4.538 4.320 -0.001 0.000 0.195 89 K C 1.213 177.480 176.600 -0.555 0.000 1.045 89 K CA 0.697 56.803 56.287 -0.300 0.000 1.004 89 K CB -0.121 32.294 32.500 -0.143 0.000 0.837 89 K HN 0.994 nan 8.250 nan 0.000 0.510 90 G N 2.832 111.000 108.800 -1.054 0.000 2.198 90 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.257 90 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.257 90 G C -0.279 174.441 174.900 -0.300 0.000 1.042 90 G CA 0.891 45.451 45.100 -0.901 0.000 0.791 90 G HN 0.431 nan 8.290 nan 0.000 0.502 91 Q N -1.460 118.220 119.800 -0.200 0.000 2.482 91 Q HA 0.520 4.860 4.340 -0.001 0.000 0.286 91 Q C -1.542 174.452 176.000 -0.010 0.000 1.007 91 Q CA -1.098 54.661 55.803 -0.073 0.000 0.801 91 Q CB 0.896 29.590 28.738 -0.072 0.000 1.455 91 Q HN 0.012 nan 8.270 nan 0.000 0.398 92 D N 2.394 122.812 120.400 0.031 0.000 2.482 92 D HA 0.089 4.728 4.640 -0.001 0.000 0.244 92 D C -0.670 175.688 176.300 0.097 0.000 1.242 92 D CA 0.616 54.663 54.000 0.079 0.000 1.097 92 D CB 0.141 40.995 40.800 0.090 0.000 1.109 92 D HN 0.274 nan 8.370 nan 0.000 0.510 93 D N 0.537 121.002 120.400 0.109 0.000 2.425 93 D HA 0.184 4.823 4.640 -0.001 0.000 0.274 93 D C 0.271 176.758 176.300 0.311 0.000 1.242 93 D CA -0.039 54.029 54.000 0.114 0.000 1.060 93 D CB 0.441 41.307 40.800 0.110 0.000 1.112 93 D HN 0.258 nan 8.370 nan 0.000 0.561 94 H N -0.872 118.246 119.070 0.080 0.000 2.469 94 H HA 0.231 4.786 4.556 -0.001 0.000 0.342 94 H C -0.441 174.974 175.328 0.144 0.000 1.115 94 H CA -1.041 55.059 56.048 0.086 0.000 1.204 94 H CB 0.937 30.733 29.762 0.057 0.000 1.492 94 H HN 0.233 nan 8.280 nan 0.000 0.499 95 c N 3.289 122.044 118.600 0.258 0.000 2.517 95 c HA -0.002 4.568 4.570 -0.001 0.000 0.403 95 c C 1.219 175.505 174.090 0.326 0.000 1.467 95 c CA 0.284 56.798 56.329 0.307 0.000 1.542 95 c CB -1.117 41.532 42.510 0.231 0.000 2.482 95 c HN 0.790 nan 8.230 nan 0.000 0.610 96 K N 4.321 124.997 120.400 0.459 0.000 2.387 96 K HA 0.128 4.448 4.320 -0.001 0.000 0.203 96 K C 0.338 177.135 176.600 0.328 0.000 1.030 96 K CA -0.367 56.053 56.287 0.222 0.000 1.099 96 K CB 0.154 32.555 32.500 -0.165 0.000 0.863 96 K HN 0.706 nan 8.250 nan 0.000 0.529 97 F N 2.913 123.122 119.950 0.431 0.000 2.647 97 F HA -0.171 4.356 4.527 -0.001 0.000 0.363 97 F C -0.170 175.734 175.800 0.172 0.000 1.130 97 F CA 0.871 59.048 58.000 0.295 0.000 1.351 97 F CB 0.399 39.517 39.000 0.196 0.000 1.026 97 F HN 0.026 nan 8.300 nan 0.000 0.607 98 Q N 7.148 126.127 119.800 -1.368 0.000 2.295 98 Q HA 0.294 4.634 4.340 -0.001 0.000 0.259 98 Q C -2.381 172.940 176.000 -1.131 0.000 0.966 98 Q CA -2.022 53.175 55.803 -1.010 0.000 0.763 98 Q CB 2.037 30.548 28.738 -0.379 0.000 1.283 98 Q HN 0.421 nan 8.270 nan 0.000 0.445 103 A N 1.628 124.475 122.820 0.045 0.000 2.454 103 A HA 0.424 4.744 4.320 -0.001 0.000 0.260 103 A C 1.067 178.556 177.584 -0.159 0.000 1.106 103 A CA -0.015 52.005 52.037 -0.029 0.000 0.780 103 A CB -0.473 18.550 19.000 0.038 0.000 1.044 103 A HN 0.414 nan 8.150 nan 0.000 0.498 104 I N -0.365 120.045 120.570 -0.268 0.000 3.971 104 I HA 0.490 4.659 4.170 -0.001 0.000 0.303 104 I C 0.954 176.897 176.117 -0.290 0.000 1.233 104 I CA 0.357 61.559 61.300 -0.163 0.000 1.346 104 I CB -0.005 37.971 38.000 -0.040 0.000 1.273 104 I HN 0.476 nan 8.210 nan 0.000 0.448 105 A N 1.076 123.612 122.820 -0.473 0.000 2.294 105 A HA 0.845 5.165 4.320 -0.001 0.000 0.330 105 A C -1.121 176.025 177.584 -0.731 0.000 1.133 105 A CA -0.186 51.650 52.037 -0.334 0.000 0.836 105 A CB 0.801 19.716 19.000 -0.142 0.000 1.190 105 A HN 0.295 nan 8.150 nan 0.000 0.492 106 F N -1.028 118.912 119.950 -0.018 0.000 2.686 106 F HA 0.577 5.104 4.527 -0.001 0.000 0.311 106 F C -0.411 175.357 175.800 -0.052 0.000 1.128 106 F CA -0.810 57.162 58.000 -0.047 0.000 0.946 106 F CB 1.979 40.952 39.000 -0.045 0.000 1.336 106 F HN 0.344 nan 8.300 nan 0.000 0.457 107 V N 1.480 121.471 119.914 0.128 0.000 2.588 107 V HA 0.340 4.460 4.120 -0.001 0.000 0.304 107 V C 0.425 176.491 176.094 -0.047 0.000 1.042 107 V CA -0.722 61.589 62.300 0.018 0.000 0.877 107 V CB 1.914 33.743 31.823 0.010 0.000 0.996 107 V HN 0.858 nan 8.190 nan 0.000 0.425 108 K N 2.698 123.054 120.400 -0.073 0.000 2.067 108 K HA 0.081 4.400 4.320 -0.001 0.000 0.203 108 K C 0.371 176.886 176.600 -0.142 0.000 1.048 108 K CA 1.074 57.300 56.287 -0.102 0.000 0.954 108 K CB 0.305 32.753 32.500 -0.086 0.000 0.737 108 K HN 0.767 nan 8.250 nan 0.000 0.444 109 D N -0.867 119.439 120.400 -0.158 0.000 2.665 109 D HA 0.175 4.815 4.640 -0.001 0.000 0.287 109 D C -1.912 174.257 176.300 -0.218 0.000 1.266 109 D CA -0.501 53.393 54.000 -0.176 0.000 0.830 109 D CB 2.196 42.901 40.800 -0.157 0.000 1.356 109 D HN -0.043 nan 8.370 nan 0.000 0.437 110 V N -0.354 119.427 119.914 -0.223 0.000 2.709 110 V HA 0.871 4.990 4.120 -0.001 0.000 0.308 110 V C -1.431 174.457 176.094 -0.343 0.000 1.062 110 V CA -0.362 61.761 62.300 -0.296 0.000 0.901 110 V CB 1.389 33.119 31.823 -0.155 0.000 1.003 110 V HN 0.715 nan 8.190 nan 0.000 0.425 111 A N 4.639 127.115 122.820 -0.573 0.000 2.280 111 A HA 0.741 5.061 4.320 -0.001 0.000 0.320 111 A C -0.363 176.974 177.584 -0.412 0.000 1.366 111 A CA -0.500 51.170 52.037 -0.612 0.000 0.938 111 A CB -0.195 18.067 19.000 -1.231 0.000 1.157 111 A HN 0.904 nan 8.150 nan 0.000 0.536 112 N N 2.071 120.649 118.700 -0.204 0.000 2.439 112 N HA 0.333 5.072 4.740 -0.001 0.000 0.249 112 N C -0.540 174.937 175.510 -0.055 0.000 1.003 112 N CA -0.102 52.894 53.050 -0.090 0.000 0.942 112 N CB 0.938 39.401 38.487 -0.041 0.000 1.115 112 N HN 0.624 nan 8.380 nan 0.000 0.505 113 I N 1.728 122.291 120.570 -0.012 0.000 2.505 113 I HA -0.032 4.137 4.170 -0.001 0.000 0.287 113 I C 0.590 176.717 176.117 0.018 0.000 1.104 113 I CA 0.017 61.329 61.300 0.020 0.000 1.387 113 I CB 0.117 38.149 38.000 0.054 0.000 1.404 113 I HN 0.352 nan 8.210 nan 0.000 0.528 114 T N 8.065 122.627 114.554 0.014 0.000 2.830 114 T HA -0.151 4.199 4.350 -0.001 0.000 0.282 114 T C 0.370 175.082 174.700 0.021 0.000 1.024 114 T CA 0.147 62.257 62.100 0.016 0.000 1.144 114 T CB -0.044 68.834 68.868 0.016 0.000 1.035 114 T HN 0.509 nan 8.240 nan 0.000 0.507 115 M N 4.323 123.937 119.600 0.022 0.000 2.255 115 M HA -0.117 4.363 4.480 -0.001 0.000 0.356 115 M C 1.101 177.417 176.300 0.026 0.000 1.338 115 M CA 1.219 56.535 55.300 0.027 0.000 0.962 115 M CB -0.380 32.235 32.600 0.026 0.000 1.877 115 M HN 0.891 nan 8.290 nan 0.000 0.463 116 N N 0.958 119.675 118.700 0.029 0.000 2.900 116 N HA -0.212 4.528 4.740 -0.001 0.000 0.240 116 N C -0.852 174.673 175.510 0.026 0.000 0.953 116 N CA 0.887 53.955 53.050 0.029 0.000 0.950 116 N CB -0.865 37.640 38.487 0.030 0.000 1.102 116 N HN 0.727 nan 8.380 nan 0.000 0.593 117 D N 1.377 121.790 120.400 0.022 0.000 2.483 117 D HA 0.109 4.749 4.640 -0.001 0.000 0.220 117 D C 0.977 177.289 176.300 0.021 0.000 1.173 117 D CA 0.262 54.275 54.000 0.023 0.000 0.964 117 D CB 0.476 41.290 40.800 0.023 0.000 1.046 117 D HN 0.291 nan 8.370 nan 0.000 0.517 118 E N 2.040 122.259 120.200 0.033 0.000 2.077 118 E HA -0.165 4.185 4.350 -0.001 0.000 0.193 118 E C 1.308 177.947 176.600 0.066 0.000 0.989 118 E CA 0.831 57.271 56.400 0.067 0.000 0.800 118 E CB 0.323 30.084 29.700 0.100 0.000 0.746 118 E HN 0.394 nan 8.360 nan 0.000 0.452 119 E N -0.083 120.126 120.200 0.015 0.000 2.160 119 E HA -0.214 4.136 4.350 -0.001 0.000 0.195 119 E C 1.928 178.467 176.600 -0.102 0.000 0.991 119 E CA 0.941 57.315 56.400 -0.043 0.000 0.810 119 E CB -0.108 29.594 29.700 0.004 0.000 0.742 119 E HN 0.354 nan 8.360 nan 0.000 0.466 120 A N 0.741 123.539 122.820 -0.037 0.000 1.933 120 A HA -0.159 4.160 4.320 -0.001 0.000 0.218 120 A C 2.196 179.761 177.584 -0.031 0.000 1.175 120 A CA 1.213 53.229 52.037 -0.035 0.000 0.628 120 A CB -0.384 18.625 19.000 0.016 0.000 0.814 120 A HN 0.168 nan 8.150 nan 0.000 0.444 121 M N -0.669 118.938 119.600 0.012 0.000 2.067 121 M HA -0.144 4.336 4.480 -0.001 0.000 0.260 121 M C 2.115 178.494 176.300 0.132 0.000 1.069 121 M CA 1.600 56.939 55.300 0.064 0.000 1.117 121 M CB -0.419 32.181 32.600 -0.001 0.000 1.334 121 M HN 0.274 nan 8.290 nan 0.000 0.407 122 V N 0.431 120.382 119.914 0.061 0.000 2.453 122 V HA -0.308 3.812 4.120 -0.001 0.000 0.252 122 V C 2.163 177.972 176.094 -0.475 0.000 1.068 122 V CA 2.180 64.282 62.300 -0.330 0.000 1.070 122 V CB -1.016 30.463 31.823 -0.573 0.000 0.664 122 V HN 0.558 nan 8.190 nan 0.000 0.461 123 E N 0.469 120.322 120.200 -0.577 0.000 2.006 123 E HA -0.206 4.144 4.350 -0.001 0.000 0.192 123 E C 2.341 178.846 176.600 -0.159 0.000 0.993 123 E CA 1.293 57.265 56.400 -0.713 0.000 0.808 123 E CB -0.279 29.049 29.700 -0.620 0.000 0.764 123 E HN 0.491 nan 8.360 nan 0.000 0.449 124 A N 0.984 123.796 122.820 -0.014 0.000 1.927 124 A HA -0.169 4.151 4.320 -0.001 0.000 0.220 124 A C 2.238 179.834 177.584 0.019 0.000 1.185 124 A CA 1.606 53.665 52.037 0.037 0.000 0.639 124 A CB -0.853 18.129 19.000 -0.030 0.000 0.820 124 A HN 0.260 nan 8.150 nan 0.000 0.451 125 V N 1.847 121.831 119.914 0.116 0.000 3.519 125 V HA -0.159 3.960 4.120 -0.001 0.000 0.272 125 V C 1.677 178.053 176.094 0.471 0.000 1.238 125 V CA 0.564 63.078 62.300 0.357 0.000 1.194 125 V CB -1.189 30.923 31.823 0.483 0.000 0.923 125 V HN 0.487 nan 8.190 nan 0.000 0.517 126 L N -0.646 120.593 121.223 0.027 0.000 2.386 126 L HA -0.310 4.030 4.340 -0.001 0.000 0.221 126 L C 1.849 178.511 176.870 -0.347 0.000 1.094 126 L CA 2.447 57.145 54.840 -0.236 0.000 0.825 126 L CB -1.613 40.140 42.059 -0.510 0.000 0.895 126 L HN 0.481 nan 8.230 nan 0.000 0.449 127 Y N -2.535 117.834 120.300 0.114 0.000 2.673 127 Y HA 0.246 4.796 4.550 -0.001 0.000 0.278 127 Y C 1.274 176.968 175.900 -0.343 0.000 1.127 127 Y CA -0.104 57.951 58.100 -0.076 0.000 1.261 127 Y CB 0.360 38.701 38.460 -0.198 0.000 1.412 127 Y HN 0.297 nan 8.280 nan 0.000 0.496 128 N N -1.659 116.835 118.700 -0.345 0.000 3.265 128 N HA 0.282 5.022 4.740 -0.001 0.000 0.235 128 N C -3.242 171.946 175.510 -0.536 0.000 1.343 128 N CA -1.487 51.112 53.050 -0.751 0.000 0.904 128 N CB 1.678 39.819 38.487 -0.577 0.000 1.492 128 N HN -0.376 nan 8.380 nan 0.000 0.504 129 P HA 0.090 nan 4.420 nan 0.000 0.269 129 P C -1.107 176.179 177.300 -0.024 0.000 1.215 129 P CA -0.193 62.837 63.100 -0.116 0.000 0.780 129 P CB 0.678 32.340 31.700 -0.063 0.000 0.898 130 V N 2.721 122.695 119.914 0.100 0.000 2.370 130 V HA 0.159 4.278 4.120 -0.001 0.000 0.283 130 V C 0.148 176.393 176.094 0.250 0.000 1.023 130 V CA -0.181 62.206 62.300 0.146 0.000 0.857 130 V CB 1.407 33.281 31.823 0.085 0.000 0.985 130 V HN 0.454 nan 8.190 nan 0.000 0.443 131 S N 6.709 122.566 115.700 0.262 0.000 2.430 131 S HA 0.484 4.954 4.470 -0.001 0.000 0.282 131 S C -0.382 174.381 174.600 0.273 0.000 1.186 131 S CA -0.175 58.177 58.200 0.253 0.000 1.060 131 S CB -0.362 63.048 63.200 0.350 0.000 0.966 131 S HN 0.585 nan 8.310 nan 0.000 0.501 132 F N 0.959 120.918 119.950 0.015 0.000 2.691 132 F HA 0.986 5.512 4.527 -0.001 0.000 0.334 132 F C -0.487 175.340 175.800 0.044 0.000 1.107 132 F CA -1.518 56.481 58.000 -0.002 0.000 0.991 132 F CB 0.964 39.899 39.000 -0.109 0.000 1.400 132 F HN 0.474 nan 8.300 nan 0.000 0.503 133 A N 0.910 123.817 122.820 0.144 0.000 2.549 133 A HA 0.817 5.136 4.320 -0.001 0.000 0.297 133 A C -1.591 176.196 177.584 0.339 0.000 1.061 133 A CA -0.558 51.523 52.037 0.073 0.000 0.690 133 A CB 1.197 20.218 19.000 0.035 0.000 1.287 133 A HN 1.360 nan 8.150 nan 0.000 0.402 134 F N -0.588 119.369 119.950 0.011 0.000 2.950 134 F HA 0.792 5.319 4.527 -0.001 0.000 0.327 134 F C -0.426 175.400 175.800 0.043 0.000 1.197 134 F CA -0.893 57.151 58.000 0.073 0.000 0.954 134 F CB 1.105 40.190 39.000 0.140 0.000 1.442 134 F HN 0.589 nan 8.300 nan 0.000 0.509 135 E N 1.690 121.860 120.200 -0.050 0.000 2.146 135 E HA 0.536 4.886 4.350 -0.001 0.000 0.282 135 E C -1.339 175.087 176.600 -0.290 0.000 0.989 135 E CA -0.605 55.704 56.400 -0.152 0.000 0.799 135 E CB 1.750 31.473 29.700 0.037 0.000 1.088 135 E HN 0.565 nan 8.360 nan 0.000 0.397 139 N N 0.856 119.645 118.700 0.147 0.000 2.091 139 N HA -0.198 4.541 4.740 -0.001 0.000 0.193 139 N C 1.322 176.947 175.510 0.193 0.000 1.021 139 N CA 2.750 55.879 53.050 0.131 0.000 0.862 139 N CB -0.654 37.888 38.487 0.092 0.000 1.018 139 N HN 0.782 nan 8.380 nan 0.000 0.429 140 D N -1.439 119.107 120.400 0.244 0.000 2.191 140 D HA -0.236 4.403 4.640 -0.001 0.000 0.195 140 D C 1.615 178.154 176.300 0.399 0.000 1.003 140 D CA 1.146 55.336 54.000 0.317 0.000 0.867 140 D CB -0.389 40.637 40.800 0.376 0.000 0.926 140 D HN 0.393 nan 8.370 nan 0.000 0.450 141 F N 0.334 120.409 119.950 0.207 0.000 2.325 141 F HA 0.072 4.598 4.527 -0.001 0.000 0.299 141 F C 1.757 177.704 175.800 0.245 0.000 1.090 141 F CA 0.727 58.744 58.000 0.028 0.000 1.392 141 F CB -0.119 38.787 39.000 -0.157 0.000 1.053 141 F HN 0.012 nan 8.300 nan 0.000 0.521 142 L N -0.394 120.949 121.223 0.200 0.000 2.012 142 L HA -0.238 4.102 4.340 -0.001 0.000 0.210 142 L C 2.047 179.050 176.870 0.222 0.000 1.073 142 L CA 1.451 56.403 54.840 0.187 0.000 0.748 142 L CB -0.663 41.439 42.059 0.072 0.000 0.891 142 L HN 0.108 nan 8.230 nan 0.000 0.431 143 M N -1.153 118.531 119.600 0.140 0.000 2.696 143 M HA -0.011 4.468 4.480 -0.001 0.000 0.220 143 M C 0.002 176.316 176.300 0.023 0.000 1.133 143 M CA 0.022 55.370 55.300 0.080 0.000 1.016 143 M CB -0.577 32.063 32.600 0.065 0.000 1.740 143 M HN 0.079 nan 8.290 nan 0.000 0.502 144 Y N 1.160 121.382 120.300 -0.130 0.000 2.425 144 Y HA 0.086 4.635 4.550 -0.001 0.000 0.331 144 Y C 0.941 176.561 175.900 -0.466 0.000 1.157 144 Y CA 0.488 58.421 58.100 -0.279 0.000 1.372 144 Y CB 0.503 38.682 38.460 -0.469 0.000 1.253 144 Y HN 0.092 nan 8.280 nan 0.000 0.536 145 R N 3.402 123.228 120.500 -1.123 0.000 2.306 145 R HA 0.213 4.552 4.340 -0.001 0.000 0.183 145 R C -0.590 175.111 176.300 -0.998 0.000 0.937 145 R CA -0.034 55.544 56.100 -0.871 0.000 1.118 145 R CB 0.502 30.529 30.300 -0.454 0.000 1.224 145 R HN 0.608 nan 8.270 nan 0.000 0.597 146 K N -0.473 119.323 120.400 -1.006 0.000 2.580 146 K HA 0.396 4.716 4.320 -0.001 0.000 0.258 146 K C -1.142 175.295 176.600 -0.270 0.000 0.936 146 K CA 0.146 56.120 56.287 -0.521 0.000 0.852 146 K CB 1.852 34.198 32.500 -0.257 0.000 1.329 146 K HN 0.305 nan 8.250 nan 0.000 0.430 147 G N 2.386 111.197 108.800 0.018 0.000 2.315 147 G HA2 0.092 4.052 3.960 -0.001 0.000 0.296 147 G HA3 0.092 4.052 3.960 -0.001 0.000 0.296 147 G C -1.477 173.586 174.900 0.273 0.000 1.289 147 G CA -0.823 44.337 45.100 0.100 0.000 0.996 147 G HN 0.488 nan 8.290 nan 0.000 0.487 148 I N 1.556 122.251 120.570 0.209 0.000 2.287 148 I HA 0.242 4.411 4.170 -0.001 0.000 0.290 148 I C 0.144 176.478 176.117 0.362 0.000 1.069 148 I CA -0.550 60.901 61.300 0.252 0.000 1.237 148 I CB 0.790 38.892 38.000 0.170 0.000 1.418 148 I HN 0.529 nan 8.210 nan 0.000 0.481 149 Y N 6.732 127.252 120.300 0.368 0.000 2.620 149 Y HA 0.134 4.684 4.550 -0.001 0.000 0.330 149 Y C 0.330 176.403 175.900 0.287 0.000 1.186 149 Y CA 0.230 58.561 58.100 0.385 0.000 1.467 149 Y CB 0.762 39.496 38.460 0.458 0.000 1.262 149 Y HN 0.508 nan 8.280 nan 0.000 0.550 150 S N 5.161 120.617 115.700 -0.407 0.000 2.673 150 S HA 0.269 4.738 4.470 -0.001 0.000 0.256 150 S C -1.289 173.056 174.600 -0.424 0.000 1.141 150 S CA -0.659 57.313 58.200 -0.379 0.000 1.109 150 S CB 0.355 63.507 63.200 -0.078 0.000 1.101 150 S HN 0.760 nan 8.310 nan 0.000 0.471 151 S N 3.117 118.502 115.700 -0.526 0.000 2.439 151 S HA 0.330 4.800 4.470 -0.001 0.000 0.282 151 S C 1.455 176.035 174.600 -0.034 0.000 1.170 151 S CA -0.064 58.030 58.200 -0.176 0.000 1.054 151 S CB 0.431 63.636 63.200 0.009 0.000 0.956 151 S HN 0.873 nan 8.310 nan 0.000 0.490 152 T N 1.821 116.381 114.554 0.010 0.000 3.113 152 T HA 0.087 4.437 4.350 -0.001 0.000 0.256 152 T C 1.320 176.049 174.700 0.048 0.000 1.131 152 T CA 0.418 62.535 62.100 0.029 0.000 1.074 152 T CB 0.054 68.942 68.868 0.033 0.000 0.944 152 T HN 0.428 nan 8.240 nan 0.000 0.516 153 S N 0.682 116.423 115.700 0.068 0.000 2.506 153 S HA 0.214 4.684 4.470 -0.001 0.000 0.219 153 S C 1.481 176.132 174.600 0.085 0.000 1.031 153 S CA -0.107 58.139 58.200 0.077 0.000 0.911 153 S CB -0.278 62.977 63.200 0.091 0.000 0.812 153 S HN 0.897 nan 8.310 nan 0.000 0.497 154 c N 2.045 120.707 118.600 0.104 0.000 2.705 154 c HA 0.332 4.902 4.570 -0.001 0.000 0.365 154 c C 1.388 175.533 174.090 0.091 0.000 1.353 154 c CA -0.718 55.680 56.329 0.115 0.000 2.339 154 c CB -0.367 42.243 42.510 0.168 0.000 2.576 154 c HN 0.467 nan 8.230 nan 0.000 0.716 155 D N -0.208 120.206 120.400 0.024 0.000 7.566 155 D HA -0.242 4.398 4.640 -0.001 0.000 0.168 155 D C 1.290 177.599 176.300 0.016 0.000 2.254 155 D CA 2.193 56.203 54.000 0.017 0.000 0.741 155 D CB -0.331 40.475 40.800 0.011 0.000 0.574 155 D HN 0.794 nan 8.370 nan 0.000 0.778 156 K N 0.194 120.608 120.400 0.023 0.000 2.387 156 K HA 0.079 4.398 4.320 -0.001 0.000 0.198 156 K C 0.036 176.644 176.600 0.014 0.000 1.022 156 K CA -0.170 56.129 56.287 0.020 0.000 1.128 156 K CB 0.406 32.924 32.500 0.030 0.000 0.853 156 K HN 0.110 nan 8.250 nan 0.000 0.523 157 V N 0.855 120.779 119.914 0.017 0.000 2.686 157 V HA 0.393 4.513 4.120 -0.001 0.000 0.295 157 V C -0.461 175.618 176.094 -0.025 0.000 1.055 157 V CA -0.402 61.899 62.300 0.002 0.000 1.050 157 V CB 1.070 32.916 31.823 0.040 0.000 0.984 157 V HN 0.532 nan 8.190 nan 0.000 0.482 158 N N 0.465 119.119 118.700 -0.077 0.000 2.605 158 N HA 0.294 5.033 4.740 -0.001 0.000 0.265 158 N C -0.799 174.697 175.510 -0.022 0.000 1.625 158 N CA -0.518 52.505 53.050 -0.044 0.000 0.862 158 N CB -0.071 38.393 38.487 -0.038 0.000 1.415 158 N HN 1.008 nan 8.380 nan 0.000 0.513 159 H N 0.273 119.213 119.070 -0.217 0.000 3.319 159 H HA 0.515 5.071 4.556 -0.001 0.000 0.315 159 H C -1.635 173.581 175.328 -0.188 0.000 1.434 159 H CA -0.592 55.312 56.048 -0.240 0.000 1.602 159 H CB 0.518 29.992 29.762 -0.480 0.000 2.265 159 H HN 0.467 nan 8.280 nan 0.000 0.368 160 A N 4.428 127.087 122.820 -0.268 0.000 2.309 160 A HA 0.642 4.961 4.320 -0.001 0.000 0.290 160 A C 0.157 177.426 177.584 -0.526 0.000 1.206 160 A CA 0.345 52.215 52.037 -0.278 0.000 0.850 160 A CB -0.162 18.825 19.000 -0.021 0.000 1.118 160 A HN 0.599 nan 8.150 nan 0.000 0.523 161 V N 1.099 120.635 119.914 -0.629 0.000 3.624 161 V HA 0.823 4.943 4.120 -0.001 0.000 0.297 161 V C -0.222 175.600 176.094 -0.453 0.000 1.319 161 V CA -0.929 61.015 62.300 -0.593 0.000 0.990 161 V CB 1.126 32.611 31.823 -0.564 0.000 1.247 161 V HN 0.912 nan 8.190 nan 0.000 0.476 162 L N 0.367 121.424 121.223 -0.276 0.000 2.543 162 L HA 0.822 5.162 4.340 -0.001 0.000 0.265 162 L C -0.497 176.514 176.870 0.234 0.000 0.945 162 L CA -0.606 54.248 54.840 0.023 0.000 0.869 162 L CB 1.611 43.692 42.059 0.036 0.000 1.294 162 L HN 1.043 nan 8.230 nan 0.000 0.405 163 A N 3.947 127.005 122.820 0.397 0.000 2.302 163 A HA 0.498 4.818 4.320 -0.001 0.000 0.295 163 A C 0.679 178.466 177.584 0.338 0.000 1.235 163 A CA -0.072 52.161 52.037 0.326 0.000 0.876 163 A CB 0.699 19.693 19.000 -0.010 0.000 1.133 163 A HN 0.886 nan 8.150 nan 0.000 0.533 164 V N 1.081 121.227 119.914 0.387 0.000 3.471 164 V HA 0.585 4.705 4.120 -0.001 0.000 0.258 164 V C 0.862 177.266 176.094 0.516 0.000 1.192 164 V CA 0.821 63.392 62.300 0.450 0.000 1.116 164 V CB -0.912 31.168 31.823 0.429 0.000 0.792 164 V HN 1.289 nan 8.190 nan 0.000 0.459 165 G N -0.317 108.747 108.800 0.440 0.000 2.427 165 G HA2 0.592 4.552 3.960 -0.001 0.000 0.306 165 G HA3 0.592 4.552 3.960 -0.001 0.000 0.306 165 G C -1.724 173.372 174.900 0.327 0.000 1.280 165 G CA -0.201 45.066 45.100 0.278 0.000 0.837 165 G HN 0.792 nan 8.290 nan 0.000 0.482 166 Y N -2.665 117.597 120.300 -0.062 0.000 2.656 166 Y HA 0.851 5.400 4.550 -0.001 0.000 0.334 166 Y C 0.413 176.055 175.900 -0.429 0.000 1.179 166 Y CA -0.327 57.586 58.100 -0.312 0.000 1.050 166 Y CB 1.274 39.337 38.460 -0.661 0.000 1.308 166 Y HN 1.486 nan 8.280 nan 0.000 0.456 167 G N 1.130 109.490 108.800 -0.733 0.000 3.504 167 G HA2 0.207 4.167 3.960 -0.001 0.000 0.157 167 G HA3 0.207 4.167 3.960 -0.001 0.000 0.157 167 G C -0.308 173.953 174.900 -1.066 0.000 1.245 167 G CA -0.336 44.240 45.100 -0.872 0.000 1.410 167 G HN 1.383 nan 8.290 nan 0.000 0.731 168 I N 3.556 124.154 120.570 0.047 0.000 2.857 168 I HA -0.069 4.101 4.170 -0.001 0.000 0.180 168 I C -1.525 174.634 176.117 0.072 0.000 0.909 168 I CA -0.531 60.804 61.300 0.058 0.000 2.666 168 I CB 0.074 38.124 38.000 0.083 0.000 0.664 168 I HN 0.292 nan 8.210 nan 0.000 0.357 169 P HA 0.411 nan 4.420 nan 0.000 0.278 169 P C -1.491 175.806 177.300 -0.006 0.000 1.266 169 P CA -0.043 62.995 63.100 -0.102 0.000 0.807 169 P CB 1.070 32.667 31.700 -0.172 0.000 1.094 170 Y N -3.607 116.640 120.300 -0.088 0.000 2.705 170 Y HA 0.673 5.223 4.550 -0.001 0.000 0.332 170 Y C -1.772 174.052 175.900 -0.128 0.000 1.221 170 Y CA -1.626 56.450 58.100 -0.040 0.000 1.059 170 Y CB 0.555 39.051 38.460 0.060 0.000 1.298 170 Y HN 0.334 nan 8.280 nan 0.000 0.459 171 W N 1.411 122.894 121.300 0.304 0.000 2.627 171 W HA 0.765 5.424 4.660 -0.001 0.000 0.339 171 W C -1.003 175.653 176.519 0.228 0.000 1.058 171 W CA -0.816 56.630 57.345 0.168 0.000 1.223 171 W CB 1.947 31.385 29.460 -0.036 0.000 1.389 171 W HN 0.378 nan 8.180 nan 0.000 0.541 172 I N 3.944 124.805 120.570 0.485 0.000 2.330 172 I HA 0.253 4.423 4.170 -0.001 0.000 0.286 172 I C -0.651 175.614 176.117 0.247 0.000 1.025 172 I CA -0.769 60.717 61.300 0.311 0.000 1.197 172 I CB 0.291 38.462 38.000 0.284 0.000 1.358 172 I HN -0.064 nan 8.210 nan 0.000 0.467 173 V N 6.356 126.261 119.914 -0.015 0.000 2.513 173 V HA 0.332 4.452 4.120 -0.001 0.000 0.299 173 V C 0.091 176.168 176.094 -0.029 0.000 1.035 173 V CA -0.912 61.302 62.300 -0.144 0.000 0.889 173 V CB 2.001 33.418 31.823 -0.676 0.000 0.988 173 V HN 0.614 nan 8.190 nan 0.000 0.440 174 K N 3.857 124.238 120.400 -0.032 0.000 2.248 174 K HA 0.327 4.647 4.320 -0.001 0.000 0.281 174 K C -0.277 176.203 176.600 -0.200 0.000 1.054 174 K CA -0.418 55.633 56.287 -0.392 0.000 0.903 174 K CB 0.727 33.019 32.500 -0.347 0.000 1.077 174 K HN 0.718 nan 8.250 nan 0.000 0.474 175 N N 0.768 119.366 118.700 -0.170 0.000 2.448 175 N HA 0.180 4.919 4.740 -0.001 0.000 0.274 175 N C -0.331 174.968 175.510 -0.353 0.000 1.239 175 N CA -0.357 52.524 53.050 -0.282 0.000 0.982 175 N CB 1.351 39.535 38.487 -0.506 0.000 1.199 175 N HN 0.605 nan 8.380 nan 0.000 0.576 176 S N -0.814 114.598 115.700 -0.480 0.000 2.741 176 S HA 0.247 4.717 4.470 -0.001 0.000 0.247 176 S C -0.356 174.112 174.600 -0.220 0.000 1.050 176 S CA -0.631 57.313 58.200 -0.425 0.000 1.025 176 S CB -0.398 62.449 63.200 -0.588 0.000 0.897 176 S HN 0.503 nan 8.310 nan 0.000 0.508 177 W N 2.695 123.810 121.300 -0.309 0.000 3.086 177 W HA 0.628 5.288 4.660 -0.001 0.000 0.436 177 W C 1.089 177.540 176.519 -0.113 0.000 0.939 177 W CA -0.734 56.440 57.345 -0.284 0.000 2.108 177 W CB -0.858 28.303 29.460 -0.498 0.000 1.093 177 W HN 0.635 nan 8.180 nan 0.000 0.783 178 G N 1.970 110.816 108.800 0.076 0.000 2.728 178 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.686 178 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.686 178 G C -0.930 174.067 174.900 0.162 0.000 1.337 178 G CA -0.612 44.541 45.100 0.090 0.000 0.861 178 G HN -0.043 nan 8.290 nan 0.000 0.597 179 P HA -0.127 nan 4.420 nan 0.000 0.223 179 P C 1.107 178.512 177.300 0.175 0.000 1.144 179 P CA 1.284 64.478 63.100 0.156 0.000 0.783 179 P CB 0.210 31.980 31.700 0.116 0.000 0.771 180 Q N -2.150 117.755 119.800 0.176 0.000 2.360 180 Q HA 0.026 4.365 4.340 -0.001 0.000 0.202 180 Q C 0.317 176.438 176.000 0.202 0.000 0.915 180 Q CA 0.017 55.911 55.803 0.153 0.000 0.943 180 Q CB -0.497 28.309 28.738 0.114 0.000 1.064 180 Q HN 0.385 nan 8.270 nan 0.000 0.511 181 W N 1.244 122.609 121.300 0.109 0.000 2.315 181 W HA 0.435 5.094 4.660 -0.001 0.000 0.316 181 W C 1.141 177.758 176.519 0.162 0.000 1.211 181 W CA 0.995 58.425 57.345 0.141 0.000 1.201 181 W CB 0.497 30.089 29.460 0.221 0.000 1.184 181 W HN 0.387 nan 8.180 nan 0.000 0.544 182 G N 4.964 113.279 108.800 -0.807 0.000 2.652 182 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.318 182 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.318 182 G C 0.187 174.970 174.900 -0.196 0.000 1.295 182 G CA 0.802 45.474 45.100 -0.712 0.000 0.999 182 G HN 0.687 nan 8.290 nan 0.000 0.548 183 M N 1.684 121.296 119.600 0.021 0.000 3.436 183 M HA 0.258 4.738 4.480 -0.001 0.000 0.240 183 M C 0.573 177.014 176.300 0.234 0.000 1.469 183 M CA 0.155 55.520 55.300 0.109 0.000 1.622 183 M CB -0.527 32.167 32.600 0.157 0.000 1.098 183 M HN 0.527 nan 8.290 nan 0.000 0.568 184 N N 1.957 120.768 118.700 0.185 0.000 2.727 184 N HA -0.178 4.562 4.740 -0.001 0.000 0.249 184 N C 0.721 176.461 175.510 0.383 0.000 1.048 184 N CA 1.452 54.648 53.050 0.244 0.000 0.714 184 N CB -1.453 37.154 38.487 0.200 0.000 0.959 184 N HN 1.042 nan 8.380 nan 0.000 0.544 185 G N -2.988 106.037 108.800 0.376 0.000 2.141 185 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.242 185 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.242 185 G C -0.195 174.848 174.900 0.240 0.000 0.982 185 G CA 0.430 45.727 45.100 0.328 0.000 0.662 185 G HN 0.517 nan 8.290 nan 0.000 0.527 186 Y N -0.931 119.609 120.300 0.400 0.000 2.665 186 Y HA 0.783 5.333 4.550 -0.001 0.000 0.336 186 Y C 0.219 176.430 175.900 0.519 0.000 1.085 186 Y CA -0.880 57.461 58.100 0.402 0.000 1.096 186 Y CB 1.736 40.319 38.460 0.206 0.000 1.301 186 Y HN 0.507 nan 8.280 nan 0.000 0.493 187 F N -0.836 119.349 119.950 0.391 0.000 2.713 187 F HA 0.768 5.295 4.527 -0.001 0.000 0.311 187 F C -2.712 173.203 175.800 0.191 0.000 1.141 187 F CA -1.261 56.818 58.000 0.130 0.000 0.939 187 F CB 0.895 39.688 39.000 -0.345 0.000 1.325 187 F HN 0.153 nan 8.300 nan 0.000 0.453 188 L N 3.206 124.563 121.223 0.225 0.000 2.362 188 L HA 0.663 5.002 4.340 -0.001 0.000 0.275 188 L C -0.839 176.233 176.870 0.338 0.000 0.998 188 L CA -0.776 54.145 54.840 0.134 0.000 0.820 188 L CB 1.739 43.771 42.059 -0.045 0.000 1.270 188 L HN 0.810 nan 8.230 nan 0.000 0.415 189 I N 1.519 122.290 120.570 0.334 0.000 2.608 189 I HA 0.369 4.539 4.170 -0.001 0.000 0.295 189 I C 0.058 176.401 176.117 0.377 0.000 1.049 189 I CA -0.678 60.880 61.300 0.429 0.000 1.063 189 I CB 1.915 40.167 38.000 0.421 0.000 1.248 189 I HN 0.659 nan 8.210 nan 0.000 0.424 190 E N 5.654 126.026 120.200 0.287 0.000 2.502 190 E HA -0.059 4.291 4.350 -0.001 0.000 0.261 190 E C -0.464 176.284 176.600 0.246 0.000 0.974 190 E CA 0.246 56.778 56.400 0.220 0.000 0.936 190 E CB 0.662 30.441 29.700 0.131 0.000 0.926 190 E HN 0.431 nan 8.360 nan 0.000 0.459 191 R N 2.597 123.175 120.500 0.131 0.000 2.598 191 R HA 0.554 4.894 4.340 -0.001 0.000 0.279 191 R C -0.099 176.212 176.300 0.019 0.000 0.984 191 R CA 0.459 56.576 56.100 0.028 0.000 0.999 191 R CB 1.282 31.302 30.300 -0.466 0.000 1.114 191 R HN 0.709 nan 8.270 nan 0.000 0.493 199 M N 2.113 121.767 119.600 0.089 0.000 2.366 199 M HA -0.032 4.447 4.480 -0.001 0.000 0.414 199 M C 0.405 176.791 176.300 0.144 0.000 1.578 199 M CA 1.007 56.366 55.300 0.099 0.000 0.892 199 M CB -1.578 31.084 32.600 0.103 0.000 2.082 199 M HN 0.431 nan 8.290 nan 0.000 0.498 200 c N 3.946 122.649 118.600 0.172 0.000 4.350 200 c HA -0.108 4.461 4.570 -0.001 0.000 0.302 200 c C 1.421 175.674 174.090 0.272 0.000 1.390 200 c CA 0.804 57.287 56.329 0.258 0.000 2.016 200 c CB -2.939 39.840 42.510 0.449 0.000 1.271 200 c HN 1.739 nan 8.230 nan 0.000 0.760 201 G N -0.504 108.404 108.800 0.180 0.000 2.198 201 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.260 201 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.260 201 G C 0.689 175.703 174.900 0.190 0.000 1.025 201 G CA 0.551 45.746 45.100 0.158 0.000 0.769 201 G HN 1.214 nan 8.290 nan 0.000 0.507 202 L N -0.969 120.352 121.223 0.164 0.000 2.197 202 L HA 0.110 4.449 4.340 -0.001 0.000 0.215 202 L C 2.383 179.243 176.870 -0.017 0.000 1.095 202 L CA 2.740 57.628 54.840 0.079 0.000 0.764 202 L CB -0.047 41.945 42.059 -0.111 0.000 0.897 202 L HN 0.726 nan 8.230 nan 0.000 0.436 203 A N -2.039 120.782 122.820 0.002 0.000 2.589 203 A HA 0.554 4.873 4.320 -0.001 0.000 0.283 203 A C 1.809 179.418 177.584 0.043 0.000 1.187 203 A CA 0.390 52.417 52.037 -0.015 0.000 0.957 203 A CB -0.102 18.872 19.000 -0.044 0.000 1.175 203 A HN 0.375 nan 8.150 nan 0.000 0.532 204 A N -0.360 122.506 122.820 0.077 0.000 1.933 204 A HA -0.083 4.236 4.320 -0.001 0.000 0.218 204 A C 1.456 179.080 177.584 0.065 0.000 1.175 204 A CA 1.747 53.826 52.037 0.070 0.000 0.628 204 A CB -0.835 18.213 19.000 0.080 0.000 0.814 204 A HN 1.486 nan 8.150 nan 0.000 0.444 205 C N -3.317 116.034 119.300 0.085 0.000 3.208 205 C HA 0.763 5.222 4.460 -0.001 0.000 0.250 205 C C 0.456 175.509 174.990 0.104 0.000 2.195 205 C CA -0.996 58.068 59.018 0.078 0.000 1.303 205 C CB -1.337 26.441 27.740 0.064 0.000 2.376 205 C HN 0.702 nan 8.230 nan 0.000 0.545 206 A N 1.713 124.597 122.820 0.106 0.000 2.322 206 A HA 0.929 5.249 4.320 -0.001 0.000 0.269 206 A C 0.410 178.063 177.584 0.114 0.000 1.094 206 A CA 0.678 52.797 52.037 0.137 0.000 0.807 206 A CB 0.516 19.568 19.000 0.086 0.000 1.047 206 A HN 1.964 nan 8.150 nan 0.000 0.487 207 S N -0.546 115.247 115.700 0.155 0.000 2.636 207 S HA 0.743 5.213 4.470 -0.001 0.000 0.266 207 S C -0.926 173.772 174.600 0.164 0.000 1.147 207 S CA -0.211 58.052 58.200 0.105 0.000 0.815 207 S CB 0.625 63.866 63.200 0.069 0.000 1.119 207 S HN 1.988 nan 8.310 nan 0.000 0.470 208 Y N -1.883 118.336 120.300 -0.136 0.000 2.670 208 Y HA 0.946 5.496 4.550 -0.001 0.000 0.334 208 Y C -3.446 172.046 175.900 -0.679 0.000 1.185 208 Y CA -2.206 55.697 58.100 -0.329 0.000 1.053 208 Y CB 1.093 39.442 38.460 -0.187 0.000 1.298 208 Y HN 0.664 nan 8.280 nan 0.000 0.459 209 P HA 0.440 nan 4.420 nan 0.000 0.292 209 P C -1.207 175.935 177.300 -0.263 0.000 1.308 209 P CA -0.446 62.207 63.100 -0.745 0.000 0.933 209 P CB 2.862 33.917 31.700 -1.075 0.000 1.217 210 I N 2.945 123.363 120.570 -0.253 0.000 2.388 210 I HA 0.242 4.411 4.170 -0.001 0.000 0.281 210 I C -1.532 174.527 176.117 -0.098 0.000 1.046 210 I CA -2.802 58.417 61.300 -0.135 0.000 1.187 210 I CB 0.578 38.483 38.000 -0.157 0.000 1.351 210 I HN 0.191 nan 8.210 nan 0.000 0.472 211 P HA 0.236 nan 4.420 nan 0.000 0.323 211 P C 0.018 177.316 177.300 -0.004 0.000 1.374 211 P CA 0.572 63.666 63.100 -0.009 0.000 0.798 211 P CB 0.815 32.517 31.700 0.003 0.000 1.763 212 V N 0.000 119.915 119.914 0.001 0.000 2.409 212 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 212 V CA 0.000 62.308 62.300 0.013 0.000 1.235 212 V CB 0.000 31.846 31.823 0.038 0.000 1.184 212 V HN 0.000 nan 8.190 nan 0.000 0.556