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 1rvd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AVGVGKSALT IQLIQNHFVD EXXXXXXDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.245 176.300 -0.092 0.000 1.140 1 M CA 0.000 55.269 55.300 -0.053 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.038 0.000 1.302 2 T N 1.841 116.318 114.554 -0.128 0.000 2.871 2 T HA 0.177 4.530 4.350 0.005 0.000 0.296 2 T C -0.458 174.053 174.700 -0.315 0.000 0.998 2 T CA 0.347 62.290 62.100 -0.263 0.000 1.162 2 T CB -0.123 68.543 68.868 -0.337 0.000 0.947 2 T HN 0.529 nan 8.240 nan 0.000 0.536 3 E N 1.683 121.678 120.200 -0.343 0.000 2.195 3 E HA 0.356 4.709 4.350 0.005 0.000 0.271 3 E C -1.223 175.149 176.600 -0.380 0.000 0.923 3 E CA -0.723 55.521 56.400 -0.260 0.000 0.790 3 E CB 1.366 30.997 29.700 -0.115 0.000 1.155 3 E HN 0.558 nan 8.360 nan 0.000 0.402 4 Y N 1.431 121.725 120.300 -0.009 0.000 2.345 4 Y HA 0.241 4.793 4.550 0.004 0.000 0.331 4 Y C -0.046 175.844 175.900 -0.018 0.000 0.959 4 Y CA -0.829 57.264 58.100 -0.012 0.000 1.204 4 Y CB 1.185 39.644 38.460 -0.002 0.000 1.135 4 Y HN 0.137 nan 8.280 nan 0.000 0.477 5 K N 5.701 126.155 120.400 0.090 0.000 2.250 5 K HA 0.392 4.716 4.320 0.005 0.000 0.285 5 K C -0.923 175.651 176.600 -0.043 0.000 1.097 5 K CA -0.068 56.230 56.287 0.019 0.000 0.913 5 K CB 0.383 32.877 32.500 -0.010 0.000 1.179 5 K HN 0.583 nan 8.250 nan 0.000 0.462 6 L N 2.610 123.820 121.223 -0.021 0.000 2.331 6 L HA 0.573 4.916 4.340 0.005 0.000 0.275 6 L C -0.309 176.499 176.870 -0.102 0.000 1.022 6 L CA -1.329 53.464 54.840 -0.078 0.000 0.812 6 L CB 1.717 43.817 42.059 0.068 0.000 1.257 6 L HN 0.152 nan 8.230 nan 0.000 0.435 7 V N 2.780 122.566 119.914 -0.214 0.000 2.531 7 V HA 0.358 4.481 4.120 0.005 0.000 0.301 7 V C -0.222 175.872 176.094 -0.001 0.000 1.034 7 V CA -0.651 61.587 62.300 -0.103 0.000 0.865 7 V CB 2.318 34.093 31.823 -0.081 0.000 0.995 7 V HN 0.439 nan 8.190 nan 0.000 0.424 8 V N 6.003 125.926 119.914 0.016 0.000 2.350 8 V HA 0.601 4.724 4.120 0.005 0.000 0.276 8 V C 0.064 176.152 176.094 -0.011 0.000 1.028 8 V CA -0.410 61.894 62.300 0.007 0.000 0.860 8 V CB 1.350 33.188 31.823 0.024 0.000 0.990 8 V HN 0.738 nan 8.190 nan 0.000 0.453 9 V N 1.904 121.799 119.914 -0.032 0.000 3.113 9 V HA 1.163 5.287 4.120 0.005 0.000 0.316 9 V C 0.165 176.045 176.094 -0.357 0.000 1.125 9 V CA -0.224 61.980 62.300 -0.160 0.000 1.026 9 V CB 1.579 33.325 31.823 -0.128 0.000 1.080 9 V HN 1.361 nan 8.190 nan 0.000 0.444 10 G N -0.319 108.077 108.800 -0.674 0.000 2.353 10 G HA2 0.630 4.593 3.960 0.005 0.000 0.308 10 G HA3 0.630 4.593 3.960 0.005 0.000 0.308 10 G C -0.507 174.314 174.900 -0.132 0.000 1.418 10 G CA -0.090 44.708 45.100 -0.504 0.000 0.966 10 G HN 1.835 nan 8.290 nan 0.000 0.638 11 A N -0.670 122.235 122.820 0.143 0.000 2.366 11 A HA 0.678 5.001 4.320 0.005 0.000 0.250 11 A C 1.325 178.996 177.584 0.145 0.000 1.099 11 A CA 0.414 52.597 52.037 0.244 0.000 0.794 11 A CB -0.050 19.103 19.000 0.255 0.000 1.056 11 A HN 2.293 nan 8.150 nan 0.000 0.499 12 V N -0.911 119.085 119.914 0.136 0.000 2.673 12 V HA 0.467 4.590 4.120 0.005 0.000 0.303 12 V C 1.347 177.492 176.094 0.084 0.000 1.046 12 V CA 0.213 62.572 62.300 0.097 0.000 1.126 12 V CB -0.343 31.532 31.823 0.086 0.000 0.934 12 V HN 2.488 nan 8.190 nan 0.000 0.487 13 G N 2.374 111.213 108.800 0.065 0.000 2.179 13 G HA2 -0.211 3.752 3.960 0.005 0.000 0.260 13 G HA3 -0.211 3.752 3.960 0.005 0.000 0.260 13 G C 0.567 175.503 174.900 0.061 0.000 0.977 13 G CA 0.781 45.916 45.100 0.058 0.000 0.641 13 G HN 2.069 nan 8.290 nan 0.000 0.533 14 V N -2.153 117.799 119.914 0.064 0.000 2.970 14 V HA 0.498 4.621 4.120 0.005 0.000 0.260 14 V C 1.911 178.021 176.094 0.027 0.000 1.100 14 V CA 1.594 63.928 62.300 0.055 0.000 1.122 14 V CB -0.338 31.529 31.823 0.072 0.000 0.721 14 V HN 2.291 nan 8.190 nan 0.000 0.483 15 G N 0.265 109.084 108.800 0.032 0.000 2.151 15 G HA2 -0.191 3.772 3.960 0.005 0.000 0.156 15 G HA3 -0.191 3.772 3.960 0.005 0.000 0.156 15 G C 0.459 175.371 174.900 0.019 0.000 1.017 15 G CA 0.236 45.357 45.100 0.035 0.000 0.686 15 G HN 0.471 nan 8.290 nan 0.000 0.503 16 K N 0.262 120.669 120.400 0.012 0.000 2.063 16 K HA -0.057 4.266 4.320 0.005 0.000 0.208 16 K C 2.543 179.159 176.600 0.026 0.000 1.048 16 K CA 1.761 58.055 56.287 0.011 0.000 0.928 16 K CB -0.184 32.318 32.500 0.003 0.000 0.713 16 K HN 0.320 nan 8.250 nan 0.000 0.442 17 S N 0.666 116.376 115.700 0.016 0.000 2.377 17 S HA -0.040 4.434 4.470 0.005 0.000 0.223 17 S C 2.153 176.725 174.600 -0.047 0.000 1.030 17 S CA 0.909 59.107 58.200 -0.003 0.000 0.970 17 S CB -0.134 63.070 63.200 0.005 0.000 0.830 17 S HN 0.418 nan 8.310 nan 0.000 0.473 18 A N 1.642 124.449 122.820 -0.021 0.000 1.908 18 A HA -0.079 4.244 4.320 0.005 0.000 0.218 18 A C 2.096 179.689 177.584 0.014 0.000 1.181 18 A CA 1.291 53.328 52.037 0.000 0.000 0.627 18 A CB -0.807 18.270 19.000 0.127 0.000 0.818 18 A HN 0.451 nan 8.150 nan 0.000 0.445 19 L N -0.967 120.281 121.223 0.042 0.000 2.056 19 L HA -0.155 4.188 4.340 0.005 0.000 0.207 19 L C 2.825 179.742 176.870 0.078 0.000 1.078 19 L CA 1.791 56.688 54.840 0.096 0.000 0.749 19 L CB -0.862 41.276 42.059 0.132 0.000 0.901 19 L HN 0.360 nan 8.230 nan 0.000 0.433 20 T N 0.073 114.636 114.554 0.015 0.000 2.746 20 T HA -0.113 4.241 4.350 0.005 0.000 0.267 20 T C 1.911 176.361 174.700 -0.417 0.000 1.039 20 T CA 1.063 63.043 62.100 -0.199 0.000 1.142 20 T CB -0.029 68.705 68.868 -0.224 0.000 0.866 20 T HN 0.082 nan 8.240 nan 0.000 0.444 21 I N 1.221 121.577 120.570 -0.357 0.000 2.353 21 I HA -0.054 4.119 4.170 0.005 0.000 0.248 21 I C 2.619 178.549 176.117 -0.312 0.000 1.119 21 I CA 1.014 62.082 61.300 -0.387 0.000 1.417 21 I CB -1.240 36.535 38.000 -0.375 0.000 1.078 21 I HN 0.223 nan 8.210 nan 0.000 0.421 22 Q N 0.463 120.136 119.800 -0.212 0.000 2.061 22 Q HA -0.216 4.127 4.340 0.005 0.000 0.204 22 Q C 2.377 178.285 176.000 -0.154 0.000 0.984 22 Q CA 1.532 57.255 55.803 -0.134 0.000 0.846 22 Q CB -0.619 28.086 28.738 -0.055 0.000 0.902 22 Q HN 0.397 nan 8.270 nan 0.000 0.421 23 L N 0.388 121.475 121.223 -0.227 0.000 1.989 23 L HA -0.181 4.162 4.340 0.005 0.000 0.211 23 L C 2.069 178.791 176.870 -0.247 0.000 1.071 23 L CA 1.520 56.177 54.840 -0.305 0.000 0.749 23 L CB -0.401 41.282 42.059 -0.627 0.000 0.890 23 L HN 0.159 nan 8.230 nan 0.000 0.431 24 I N -1.227 119.176 120.570 -0.278 0.000 2.584 24 I HA -0.103 4.070 4.170 0.005 0.000 0.255 24 I C 1.795 177.860 176.117 -0.087 0.000 1.145 24 I CA 1.141 62.323 61.300 -0.197 0.000 1.462 24 I CB -0.842 36.995 38.000 -0.272 0.000 1.102 24 I HN 0.485 nan 8.210 nan 0.000 0.433 25 Q N -0.310 119.451 119.800 -0.065 0.000 2.140 25 Q HA 0.186 4.529 4.340 0.005 0.000 0.227 25 Q C -0.631 175.466 176.000 0.163 0.000 0.798 25 Q CA -0.135 55.714 55.803 0.077 0.000 0.987 25 Q CB 0.647 29.491 28.738 0.177 0.000 1.161 25 Q HN 0.420 nan 8.270 nan 0.000 0.480 26 N N 1.563 120.292 118.700 0.048 0.000 2.708 26 N HA -0.218 4.525 4.740 0.005 0.000 0.255 26 N C -1.112 174.506 175.510 0.179 0.000 1.046 26 N CA 0.981 54.068 53.050 0.061 0.000 0.715 26 N CB -1.458 37.055 38.487 0.044 0.000 0.895 26 N HN 0.581 nan 8.380 nan 0.000 0.545 27 H N -3.259 115.814 119.070 0.004 0.000 3.094 27 H HA 0.479 5.038 4.556 0.006 0.000 0.335 27 H C -1.622 173.766 175.328 0.100 0.000 1.254 27 H CA -1.215 54.859 56.048 0.043 0.000 1.240 27 H CB 0.452 30.226 29.762 0.019 0.000 1.936 27 H HN 0.010 nan 8.280 nan 0.000 0.536 28 F N 3.970 123.909 119.950 -0.018 0.000 2.424 28 F HA 0.405 4.935 4.527 0.005 0.000 0.356 28 F C -0.266 175.517 175.800 -0.027 0.000 1.110 28 F CA -0.923 57.036 58.000 -0.067 0.000 1.161 28 F CB 0.859 39.844 39.000 -0.026 0.000 1.115 28 F HN 0.599 nan 8.300 nan 0.000 0.507 29 V N 3.809 123.346 119.914 -0.628 0.000 2.368 29 V HA 0.289 4.412 4.120 0.005 0.000 0.266 29 V C 0.409 175.910 176.094 -0.988 0.000 1.045 29 V CA -0.620 61.337 62.300 -0.572 0.000 0.899 29 V CB 0.852 32.482 31.823 -0.323 0.000 1.006 29 V HN 0.689 nan 8.190 nan 0.000 0.470 30 D N 2.499 122.479 120.400 -0.700 0.000 2.219 30 D HA -0.069 4.574 4.640 0.005 0.000 0.205 30 D C 1.167 177.304 176.300 -0.272 0.000 0.970 30 D CA 1.265 54.971 54.000 -0.490 0.000 0.851 30 D CB 0.259 40.948 40.800 -0.184 0.000 0.943 30 D HN 0.924 nan 8.370 nan 0.000 0.488 39 S N 2.428 117.925 115.700 -0.338 0.000 2.503 39 S HA 0.809 5.282 4.470 0.005 0.000 0.301 39 S C -1.447 172.868 174.600 -0.475 0.000 1.087 39 S CA -0.402 57.646 58.200 -0.254 0.000 1.042 39 S CB 0.622 63.742 63.200 -0.134 0.000 1.043 39 S HN 0.280 nan 8.310 nan 0.000 0.489 40 Y N 1.937 122.223 120.300 -0.023 0.000 2.442 40 Y HA 0.587 5.140 4.550 0.005 0.000 0.344 40 Y C 0.277 176.163 175.900 -0.023 0.000 0.976 40 Y CA -0.881 57.204 58.100 -0.026 0.000 1.040 40 Y CB 1.849 40.285 38.460 -0.041 0.000 1.228 40 Y HN 0.516 nan 8.280 nan 0.000 0.451 41 R N 2.630 123.198 120.500 0.114 0.000 2.513 41 R HA 0.564 4.907 4.340 0.005 0.000 0.301 41 R C -1.247 175.087 176.300 0.056 0.000 0.968 41 R CA -1.010 55.128 56.100 0.064 0.000 0.872 41 R CB 2.205 32.522 30.300 0.028 0.000 1.177 41 R HN 0.519 nan 8.270 nan 0.000 0.444 42 K N 2.487 122.912 120.400 0.042 0.000 2.535 42 K HA 0.176 4.499 4.320 0.005 0.000 0.251 42 K C -1.178 175.437 176.600 0.024 0.000 0.942 42 K CA -0.611 55.692 56.287 0.027 0.000 0.798 42 K CB 2.140 34.647 32.500 0.011 0.000 1.267 42 K HN 0.552 nan 8.250 nan 0.000 0.434 43 Q N 2.478 122.289 119.800 0.019 0.000 2.293 43 Q HA 0.249 4.592 4.340 0.005 0.000 0.263 43 Q C -0.024 175.985 176.000 0.015 0.000 1.002 43 Q CA -0.436 55.377 55.803 0.016 0.000 0.910 43 Q CB 1.108 29.852 28.738 0.010 0.000 1.185 43 Q HN 0.409 nan 8.270 nan 0.000 0.401 44 V N -0.637 119.286 119.914 0.015 0.000 3.141 44 V HA 0.742 4.865 4.120 0.005 0.000 0.312 44 V C -0.601 175.484 176.094 -0.015 0.000 1.157 44 V CA -1.024 61.278 62.300 0.004 0.000 1.041 44 V CB 2.148 33.973 31.823 0.004 0.000 1.071 44 V HN 0.393 nan 8.190 nan 0.000 0.441 45 V N 2.443 122.336 119.914 -0.035 0.000 2.407 45 V HA 0.567 4.690 4.120 0.005 0.000 0.291 45 V C -0.480 175.537 176.094 -0.128 0.000 1.018 45 V CA -0.145 62.124 62.300 -0.053 0.000 0.842 45 V CB 1.125 32.932 31.823 -0.025 0.000 0.996 45 V HN 0.750 nan 8.190 nan 0.000 0.426 46 I N 3.958 124.422 120.570 -0.176 0.000 2.410 46 I HA 0.458 4.631 4.170 0.005 0.000 0.286 46 I C -0.036 175.974 176.117 -0.178 0.000 1.009 46 I CA -0.426 60.678 61.300 -0.325 0.000 1.111 46 I CB 1.646 39.337 38.000 -0.514 0.000 1.262 46 I HN 0.605 nan 8.210 nan 0.000 0.443 47 D N 5.379 125.698 120.400 -0.136 0.000 2.751 47 D HA -0.215 4.429 4.640 0.005 0.000 0.233 47 D C 1.167 177.444 176.300 -0.038 0.000 1.149 47 D CA 1.518 55.480 54.000 -0.063 0.000 0.682 47 D CB -0.920 39.846 40.800 -0.056 0.000 1.068 47 D HN 1.161 nan 8.370 nan 0.000 0.429 48 G N 0.159 108.936 108.800 -0.038 0.000 2.234 48 G HA2 -0.371 3.592 3.960 0.005 0.000 0.260 48 G HA3 -0.371 3.592 3.960 0.005 0.000 0.260 48 G C 0.117 175.008 174.900 -0.014 0.000 0.987 48 G CA 0.544 45.633 45.100 -0.019 0.000 0.625 48 G HN 0.598 nan 8.290 nan 0.000 0.532 49 E N 1.428 121.618 120.200 -0.017 0.000 2.223 49 E HA 0.456 4.810 4.350 0.005 0.000 0.282 49 E C 0.260 176.862 176.600 0.004 0.000 1.046 49 E CA 0.159 56.561 56.400 0.005 0.000 0.857 49 E CB 0.465 30.184 29.700 0.033 0.000 1.055 49 E HN 0.133 nan 8.360 nan 0.000 0.409 50 T N 4.144 118.702 114.554 0.007 0.000 2.851 50 T HA 0.377 4.730 4.350 0.005 0.000 0.298 50 T C -0.297 174.415 174.700 0.020 0.000 0.977 50 T CA -0.339 61.764 62.100 0.006 0.000 1.126 50 T CB -0.429 68.439 68.868 0.000 0.000 0.916 50 T HN 0.616 nan 8.240 nan 0.000 0.529 51 C N 4.233 123.552 119.300 0.032 0.000 3.306 51 C HA 0.773 5.236 4.460 0.005 0.000 0.335 51 C C -1.266 173.756 174.990 0.054 0.000 1.382 51 C CA -1.375 57.675 59.018 0.053 0.000 1.254 51 C CB 0.339 28.191 27.740 0.186 0.000 1.555 51 C HN 0.953 nan 8.230 nan 0.000 0.463 52 L N 1.510 122.761 121.223 0.047 0.000 2.325 52 L HA 0.698 5.041 4.340 0.005 0.000 0.281 52 L C -1.050 175.882 176.870 0.103 0.000 1.004 52 L CA -0.517 54.354 54.840 0.051 0.000 0.823 52 L CB 1.251 43.318 42.059 0.014 0.000 1.236 52 L HN 0.722 nan 8.230 nan 0.000 0.415 53 L N 4.804 126.087 121.223 0.100 0.000 2.315 53 L HA 0.295 4.638 4.340 0.005 0.000 0.283 53 L C -0.189 176.728 176.870 0.078 0.000 1.089 53 L CA 0.293 55.197 54.840 0.107 0.000 0.833 53 L CB 0.418 42.513 42.059 0.060 0.000 1.170 53 L HN 0.499 nan 8.230 nan 0.000 0.442 54 D N 5.075 125.525 120.400 0.083 0.000 2.472 54 D HA 0.326 4.969 4.640 0.005 0.000 0.234 54 D C -0.478 175.864 176.300 0.071 0.000 1.088 54 D CA -0.250 53.788 54.000 0.062 0.000 0.882 54 D CB 0.391 41.213 40.800 0.037 0.000 1.037 54 D HN 0.299 nan 8.370 nan 0.000 0.520 55 I N 3.239 123.868 120.570 0.099 0.000 2.359 55 I HA 0.253 4.427 4.170 0.005 0.000 0.294 55 I C -0.269 175.919 176.117 0.118 0.000 0.987 55 I CA -1.148 60.225 61.300 0.121 0.000 1.225 55 I CB 1.937 40.026 38.000 0.148 0.000 1.366 55 I HN 0.203 nan 8.210 nan 0.000 0.466 56 L N 6.274 127.531 121.223 0.056 0.000 2.280 56 L HA 0.390 4.733 4.340 0.005 0.000 0.287 56 L C -0.568 176.303 176.870 0.001 0.000 1.023 56 L CA -0.071 54.768 54.840 -0.002 0.000 0.819 56 L CB 0.983 42.991 42.059 -0.084 0.000 1.212 56 L HN 0.454 nan 8.230 nan 0.000 0.420 57 D N 3.364 123.798 120.400 0.057 0.000 2.456 57 D HA 0.199 4.842 4.640 0.005 0.000 0.219 57 D C -0.114 176.167 176.300 -0.031 0.000 1.126 57 D CA -0.165 53.873 54.000 0.063 0.000 0.890 57 D CB 0.614 41.537 40.800 0.205 0.000 1.025 57 D HN 0.639 nan 8.370 nan 0.000 0.511 58 T N 0.822 115.309 114.554 -0.113 0.000 2.918 58 T HA 0.537 4.891 4.350 0.005 0.000 0.302 58 T C 0.703 175.378 174.700 -0.042 0.000 1.045 58 T CA -0.830 61.164 62.100 -0.175 0.000 1.114 58 T CB 1.264 69.962 68.868 -0.283 0.000 0.965 58 T HN 0.402 nan 8.240 nan 0.000 0.540 59 A N 2.081 124.896 122.820 -0.009 0.000 2.466 59 A HA 0.529 4.852 4.320 0.005 0.000 0.238 59 A C 1.615 179.244 177.584 0.076 0.000 1.074 59 A CA -0.132 51.929 52.037 0.040 0.000 0.774 59 A CB -0.412 18.619 19.000 0.052 0.000 1.015 59 A HN 1.203 nan 8.150 nan 0.000 0.498 60 G N -0.459 108.386 108.800 0.076 0.000 2.551 60 G HA2 0.353 4.316 3.960 0.005 0.000 0.216 60 G HA3 0.353 4.316 3.960 0.005 0.000 0.216 60 G C 0.834 175.808 174.900 0.123 0.000 1.137 60 G CA 0.964 46.125 45.100 0.101 0.000 0.798 60 G HN 1.343 nan 8.290 nan 0.000 0.536 61 Q N 0.390 120.250 119.800 0.100 0.000 2.271 61 Q HA 0.511 4.854 4.340 0.005 0.000 0.273 61 Q C 1.053 177.115 176.000 0.104 0.000 1.051 61 Q CA 0.615 56.472 55.803 0.090 0.000 0.901 61 Q CB -0.497 nan 28.738 nan 0.000 1.174 61 Q HN 0.715 nan 8.270 nan 0.000 0.385 62 E N 1.252 121.507 120.200 0.091 0.000 2.501 62 E HA 0.175 4.528 4.350 0.005 0.000 0.203 62 E C 0.981 177.616 176.600 0.058 0.000 1.072 62 E CA 0.908 57.355 56.400 0.077 0.000 0.885 62 E CB -1.033 nan 29.700 nan 0.000 0.813 62 E HN 1.223 nan 8.360 nan 0.000 0.556 63 E N -1.125 119.112 120.200 0.061 0.000 2.037 63 E HA 0.455 4.808 4.350 0.005 0.000 0.253 63 E C 0.083 176.724 176.600 0.067 0.000 1.265 63 E CA 0.551 56.983 56.400 0.052 0.000 0.972 63 E CB -1.669 nan 29.700 nan 0.000 1.054 63 E HN 1.361 nan 8.360 nan 0.000 0.432 64 Y N -1.563 118.765 120.300 0.047 0.000 2.338 64 Y HA 0.611 5.164 4.550 0.005 0.000 0.235 64 Y C 1.950 177.847 175.900 -0.006 0.000 1.814 64 Y CA 0.614 58.739 58.100 0.042 0.000 1.013 64 Y CB -0.030 nan 38.460 nan 0.000 3.775 64 Y HN 1.271 nan 8.280 nan 0.000 0.265 65 S N -1.570 114.107 115.700 -0.039 0.000 2.025 65 S HA -0.251 4.222 4.470 0.005 0.000 0.231 65 S C 1.357 175.916 174.600 -0.070 0.000 1.075 65 S CA 2.960 61.121 58.200 -0.065 0.000 1.586 65 S CB -1.766 61.404 63.200 -0.050 0.000 2.055 65 S HN 2.665 nan 8.310 nan 0.000 0.569 66 A N -0.622 122.169 122.820 -0.050 0.000 2.127 66 A HA 0.553 4.876 4.320 0.005 0.000 0.204 66 A C 1.620 179.176 177.584 -0.045 0.000 1.243 66 A CA 0.967 52.977 52.037 -0.046 0.000 0.887 66 A CB -0.210 18.776 19.000 -0.024 0.000 0.933 66 A HN 0.459 nan 8.150 nan 0.000 0.479 67 M N -0.257 119.327 119.600 -0.027 0.000 2.447 67 M HA 0.230 4.713 4.480 0.005 0.000 0.264 67 M C 1.864 178.122 176.300 -0.069 0.000 1.095 67 M CA 0.814 56.118 55.300 0.008 0.000 1.125 67 M CB -0.690 31.948 32.600 0.064 0.000 1.389 67 M HN 0.308 nan 8.290 nan 0.000 0.459 68 R N -0.189 120.189 120.500 -0.203 0.000 2.112 68 R HA -0.041 4.302 4.340 0.005 0.000 0.216 68 R C 1.298 177.165 176.300 -0.720 0.000 1.080 68 R CA 0.818 56.543 56.100 -0.625 0.000 0.996 68 R CB -0.067 30.057 30.300 -0.293 0.000 0.902 68 R HN 0.261 nan 8.270 nan 0.000 0.449 69 D N 0.531 120.733 120.400 -0.329 0.000 2.178 69 D HA -0.188 4.455 4.640 0.005 0.000 0.201 69 D C 1.744 177.941 176.300 -0.172 0.000 0.980 69 D CA 1.053 54.922 54.000 -0.218 0.000 0.842 69 D CB 0.014 40.741 40.800 -0.122 0.000 0.948 69 D HN 0.229 nan 8.370 nan 0.000 0.472 70 Q N -0.625 119.085 119.800 -0.151 0.000 2.046 70 Q HA -0.189 4.154 4.340 0.005 0.000 0.200 70 Q C 2.030 178.058 176.000 0.047 0.000 0.975 70 Q CA 1.182 56.968 55.803 -0.029 0.000 0.836 70 Q CB -0.047 28.704 28.738 0.022 0.000 0.896 70 Q HN 0.537 nan 8.270 nan 0.000 0.428 71 Y N -2.126 118.219 120.300 0.075 0.000 2.475 71 Y HA 0.170 4.723 4.550 0.005 0.000 0.289 71 Y C 1.713 177.709 175.900 0.159 0.000 1.121 71 Y CA 0.364 58.520 58.100 0.095 0.000 1.257 71 Y CB -0.480 38.033 38.460 0.089 0.000 1.026 71 Y HN -0.016 nan 8.280 nan 0.000 0.555 72 M N 0.359 120.047 119.600 0.146 0.000 2.296 72 M HA -0.067 4.416 4.480 0.005 0.000 0.265 72 M C 2.379 178.852 176.300 0.287 0.000 1.064 72 M CA 1.436 56.927 55.300 0.317 0.000 1.109 72 M CB -0.205 32.391 32.600 -0.007 0.000 1.396 72 M HN 0.272 nan 8.290 nan 0.000 0.430 73 R N 0.202 120.784 120.500 0.136 0.000 2.115 73 R HA -0.097 4.246 4.340 0.005 0.000 0.226 73 R C 2.017 178.390 176.300 0.121 0.000 1.100 73 R CA 1.873 58.034 56.100 0.101 0.000 0.980 73 R CB -0.048 30.279 30.300 0.045 0.000 0.875 73 R HN 0.426 nan 8.270 nan 0.000 0.445 74 T N -2.696 111.936 114.554 0.129 0.000 3.054 74 T HA 0.162 4.516 4.350 0.005 0.000 0.259 74 T C 1.054 175.796 174.700 0.070 0.000 1.092 74 T CA 0.211 62.366 62.100 0.091 0.000 1.121 74 T CB 0.101 69.017 68.868 0.080 0.000 0.912 74 T HN 0.218 nan 8.240 nan 0.000 0.489 75 G N 0.763 109.621 108.800 0.097 0.000 2.380 75 G HA2 0.265 4.228 3.960 0.005 0.000 0.242 75 G HA3 0.265 4.228 3.960 0.005 0.000 0.242 75 G C 0.277 175.080 174.900 -0.161 0.000 1.298 75 G CA -0.403 44.623 45.100 -0.124 0.000 0.878 75 G HN 0.429 nan 8.290 nan 0.000 0.542 76 E N 1.071 121.137 120.200 -0.222 0.000 2.127 76 E HA 0.156 4.510 4.350 0.005 0.000 0.191 76 E C 1.358 177.857 176.600 -0.170 0.000 0.964 76 E CA 0.550 56.883 56.400 -0.112 0.000 0.832 76 E CB 0.494 30.182 29.700 -0.019 0.000 0.790 76 E HN 0.564 nan 8.360 nan 0.000 0.465 77 G N -0.102 108.489 108.800 -0.348 0.000 2.619 77 G HA2 0.555 4.518 3.960 0.005 0.000 0.296 77 G HA3 0.555 4.518 3.960 0.005 0.000 0.296 77 G C -1.492 173.053 174.900 -0.592 0.000 1.334 77 G CA -0.631 44.311 45.100 -0.263 0.000 0.934 77 G HN -0.047 nan 8.290 nan 0.000 0.476 78 F N 0.069 120.022 119.950 0.004 0.000 2.547 78 F HA 0.458 4.987 4.527 0.004 0.000 0.316 78 F C 0.113 175.891 175.800 -0.036 0.000 1.121 78 F CA -0.777 57.222 58.000 -0.000 0.000 0.911 78 F CB 2.399 41.406 39.000 0.012 0.000 1.179 78 F HN 0.066 nan 8.300 nan 0.000 0.443 79 L N 3.556 124.804 121.223 0.042 0.000 2.261 79 L HA 0.313 4.656 4.340 0.005 0.000 0.289 79 L C -0.817 176.063 176.870 0.016 0.000 1.059 79 L CA -0.378 54.434 54.840 -0.047 0.000 0.816 79 L CB 0.672 42.585 42.059 -0.244 0.000 1.191 79 L HN 0.697 nan 8.230 nan 0.000 0.431 80 C N 4.579 123.916 119.300 0.061 0.000 2.225 80 C HA 0.375 4.838 4.460 0.005 0.000 0.328 80 C C 0.528 175.582 174.990 0.107 0.000 1.187 80 C CA -0.751 58.308 59.018 0.068 0.000 1.665 80 C CB 0.181 28.000 27.740 0.131 0.000 2.253 80 C HN 0.423 nan 8.230 nan 0.000 0.497 81 V N 5.674 125.608 119.914 0.035 0.000 2.398 81 V HA 0.596 4.719 4.120 0.005 0.000 0.286 81 V C -0.072 176.115 176.094 0.155 0.000 1.026 81 V CA -0.331 61.987 62.300 0.030 0.000 0.868 81 V CB 0.722 32.512 31.823 -0.055 0.000 0.982 81 V HN 0.744 nan 8.190 nan 0.000 0.443 82 F N 2.638 122.661 119.950 0.120 0.000 2.639 82 F HA 1.002 5.532 4.527 0.004 0.000 0.339 82 F C -0.001 175.869 175.800 0.118 0.000 1.071 82 F CA -1.592 56.497 58.000 0.150 0.000 0.994 82 F CB 1.451 40.608 39.000 0.261 0.000 1.341 82 F HN 0.541 nan 8.300 nan 0.000 0.498 83 A N 1.266 124.164 122.820 0.130 0.000 2.317 83 A HA 0.597 4.920 4.320 0.005 0.000 0.327 83 A C 0.493 178.171 177.584 0.157 0.000 1.178 83 A CA -0.585 51.456 52.037 0.007 0.000 0.817 83 A CB 0.372 19.412 19.000 0.067 0.000 1.189 83 A HN 1.069 nan 8.150 nan 0.000 0.489 84 I N 0.240 120.826 120.570 0.026 0.000 3.176 84 I HA -0.022 4.151 4.170 0.005 0.000 0.275 84 I C 1.040 177.216 176.117 0.097 0.000 1.298 84 I CA 1.179 62.552 61.300 0.123 0.000 1.445 84 I CB -0.287 37.737 38.000 0.039 0.000 1.075 84 I HN 0.538 nan 8.210 nan 0.000 0.482 85 N N 1.109 119.859 118.700 0.083 0.000 2.238 85 N HA 0.056 4.799 4.740 0.005 0.000 0.222 85 N C -0.584 174.981 175.510 0.092 0.000 1.133 85 N CA -0.226 52.865 53.050 0.067 0.000 0.854 85 N CB -0.432 38.082 38.487 0.045 0.000 1.041 85 N HN 0.570 nan 8.380 nan 0.000 0.510 86 N N -0.633 118.154 118.700 0.143 0.000 2.609 86 N HA 0.199 4.942 4.740 0.005 0.000 0.268 86 N C -0.132 175.498 175.510 0.200 0.000 1.106 86 N CA -0.157 52.989 53.050 0.159 0.000 0.823 86 N CB 0.990 39.581 38.487 0.172 0.000 1.263 86 N HN -0.145 nan 8.380 nan 0.000 0.533 87 T N 1.274 115.915 114.554 0.145 0.000 2.821 87 T HA -0.103 4.250 4.350 0.005 0.000 0.267 87 T C 1.831 176.638 174.700 0.178 0.000 1.046 87 T CA 0.877 63.070 62.100 0.155 0.000 1.139 87 T CB 0.015 68.943 68.868 0.100 0.000 0.871 87 T HN 0.354 nan 8.240 nan 0.000 0.454 88 K N 1.385 121.868 120.400 0.138 0.000 2.057 88 K HA -0.080 4.243 4.320 0.005 0.000 0.207 88 K C 2.743 179.433 176.600 0.151 0.000 1.049 88 K CA 1.565 57.921 56.287 0.116 0.000 0.931 88 K CB -0.475 32.081 32.500 0.093 0.000 0.714 88 K HN 0.492 nan 8.250 nan 0.000 0.440 89 S N 0.233 116.058 115.700 0.209 0.000 2.382 89 S HA -0.166 4.307 4.470 0.005 0.000 0.228 89 S C 2.002 176.794 174.600 0.320 0.000 1.027 89 S CA 0.952 59.318 58.200 0.277 0.000 0.991 89 S CB -0.627 62.759 63.200 0.310 0.000 0.823 89 S HN 0.320 nan 8.310 nan 0.000 0.469 90 F N 2.846 122.830 119.950 0.056 0.000 2.084 90 F HA 0.070 4.600 4.527 0.005 0.000 0.296 90 F C 2.300 178.007 175.800 -0.155 0.000 1.111 90 F CA 1.735 59.553 58.000 -0.302 0.000 1.224 90 F CB -0.690 38.002 39.000 -0.512 0.000 0.991 90 F HN 0.239 nan 8.300 nan 0.000 0.471 91 E N -0.364 119.745 120.200 -0.150 0.000 2.204 91 E HA -0.207 4.146 4.350 0.005 0.000 0.195 91 E C 1.529 178.062 176.600 -0.112 0.000 0.990 91 E CA 1.129 57.395 56.400 -0.224 0.000 0.821 91 E CB -0.263 29.393 29.700 -0.073 0.000 0.750 91 E HN 0.432 nan 8.360 nan 0.000 0.477 92 D N 0.530 120.932 120.400 0.003 0.000 2.312 92 D HA -0.088 4.555 4.640 0.005 0.000 0.211 92 D C 1.693 178.073 176.300 0.134 0.000 0.964 92 D CA 0.385 54.421 54.000 0.061 0.000 0.877 92 D CB 0.054 40.956 40.800 0.171 0.000 0.924 92 D HN 0.131 nan 8.370 nan 0.000 0.515 93 I N 0.478 121.121 120.570 0.120 0.000 2.264 93 I HA -0.258 3.915 4.170 0.005 0.000 0.248 93 I C 2.211 178.424 176.117 0.161 0.000 1.111 93 I CA 1.230 62.656 61.300 0.209 0.000 1.382 93 I CB -1.079 36.974 38.000 0.087 0.000 1.060 93 I HN 0.135 nan 8.210 nan 0.000 0.418 94 H N 1.167 120.230 119.070 -0.012 0.000 2.387 94 H HA -0.179 4.379 4.556 0.004 0.000 0.299 94 H C 2.266 177.550 175.328 -0.072 0.000 1.090 94 H CA 1.918 57.957 56.048 -0.015 0.000 1.332 94 H CB 0.082 29.821 29.762 -0.038 0.000 1.386 94 H HN 0.368 nan 8.280 nan 0.000 0.516 95 Q N -1.147 118.599 119.800 -0.090 0.000 2.119 95 Q HA -0.148 4.195 4.340 0.005 0.000 0.201 95 Q C 1.770 177.600 176.000 -0.284 0.000 0.972 95 Q CA 1.546 57.215 55.803 -0.225 0.000 0.847 95 Q CB -0.093 28.491 28.738 -0.257 0.000 0.903 95 Q HN 0.567 nan 8.270 nan 0.000 0.433 96 Y N 0.235 120.476 120.300 -0.097 0.000 2.200 96 Y HA -0.174 4.378 4.550 0.004 0.000 0.290 96 Y C 2.444 178.223 175.900 -0.202 0.000 1.137 96 Y CA 1.314 59.351 58.100 -0.105 0.000 1.163 96 Y CB -0.173 38.268 38.460 -0.031 0.000 0.988 96 Y HN 0.016 nan 8.280 nan 0.000 0.518 97 R N 0.367 120.800 120.500 -0.112 0.000 2.075 97 R HA -0.146 4.197 4.340 0.005 0.000 0.232 97 R C 1.927 178.030 176.300 -0.327 0.000 1.126 97 R CA 1.477 57.407 56.100 -0.284 0.000 0.963 97 R CB -0.030 29.982 30.300 -0.481 0.000 0.858 97 R HN 0.147 nan 8.270 nan 0.000 0.435 98 E N 0.490 120.468 120.200 -0.369 0.000 2.204 98 E HA -0.227 4.126 4.350 0.005 0.000 0.194 98 E C 1.727 178.190 176.600 -0.227 0.000 0.989 98 E CA 1.027 57.236 56.400 -0.320 0.000 0.824 98 E CB -0.026 29.459 29.700 -0.357 0.000 0.756 98 E HN 0.518 nan 8.360 nan 0.000 0.477 99 Q N 0.117 119.791 119.800 -0.210 0.000 2.096 99 Q HA -0.041 4.302 4.340 0.005 0.000 0.197 99 Q C 2.282 178.162 176.000 -0.199 0.000 0.964 99 Q CA 0.686 56.384 55.803 -0.175 0.000 0.838 99 Q CB 0.019 28.669 28.738 -0.147 0.000 0.906 99 Q HN 0.221 nan 8.270 nan 0.000 0.444 100 I N 0.839 121.250 120.570 -0.264 0.000 2.264 100 I HA -0.312 3.861 4.170 0.005 0.000 0.248 100 I C 2.237 178.188 176.117 -0.277 0.000 1.111 100 I CA 1.284 62.347 61.300 -0.394 0.000 1.382 100 I CB -0.157 37.441 38.000 -0.670 0.000 1.060 100 I HN 0.145 nan 8.210 nan 0.000 0.418 101 K N 0.168 120.431 120.400 -0.229 0.000 2.097 101 K HA -0.163 4.160 4.320 0.005 0.000 0.205 101 K C 2.259 178.788 176.600 -0.117 0.000 1.050 101 K CA 0.915 57.106 56.287 -0.160 0.000 0.938 101 K CB -0.221 32.183 32.500 -0.161 0.000 0.718 101 K HN 0.257 nan 8.250 nan 0.000 0.442 102 R N 1.393 121.818 120.500 -0.125 0.000 2.073 102 R HA -0.135 4.208 4.340 0.005 0.000 0.234 102 R C 2.309 178.561 176.300 -0.079 0.000 1.134 102 R CA 1.867 57.910 56.100 -0.094 0.000 0.952 102 R CB -0.222 30.018 30.300 -0.099 0.000 0.850 102 R HN 0.181 nan 8.270 nan 0.000 0.433 103 V N -1.472 118.385 119.914 -0.095 0.000 2.871 103 V HA 0.007 4.130 4.120 0.005 0.000 0.256 103 V C 1.312 177.380 176.094 -0.042 0.000 1.082 103 V CA 1.364 63.621 62.300 -0.071 0.000 1.105 103 V CB -0.286 31.485 31.823 -0.087 0.000 0.713 103 V HN 0.184 nan 8.190 nan 0.000 0.473 104 K N -0.317 120.054 120.400 -0.048 0.000 2.387 104 K HA 0.125 4.448 4.320 0.005 0.000 0.198 104 K C 0.043 176.641 176.600 -0.004 0.000 1.022 104 K CA 0.373 56.654 56.287 -0.010 0.000 1.128 104 K CB 0.027 32.526 32.500 -0.002 0.000 0.853 104 K HN 0.375 nan 8.250 nan 0.000 0.523 105 D N 1.580 121.969 120.400 -0.019 0.000 2.701 105 D HA -0.131 4.512 4.640 0.005 0.000 0.235 105 D C -1.022 175.279 176.300 0.002 0.000 1.155 105 D CA 1.126 55.120 54.000 -0.010 0.000 0.649 105 D CB -1.009 39.791 40.800 0.001 0.000 1.050 105 D HN 0.091 nan 8.370 nan 0.000 0.425 106 S N -0.577 115.119 115.700 -0.006 0.000 2.536 106 S HA 0.289 4.762 4.470 0.005 0.000 0.271 106 S C 0.398 174.995 174.600 -0.005 0.000 1.134 106 S CA -0.923 57.286 58.200 0.016 0.000 0.897 106 S CB 2.376 65.606 63.200 0.050 0.000 1.094 106 S HN -0.123 nan 8.310 nan 0.000 0.473 107 D N 1.442 121.848 120.400 0.010 0.000 2.323 107 D HA 0.015 4.659 4.640 0.005 0.000 0.209 107 D C 0.101 176.413 176.300 0.020 0.000 0.973 107 D CA 0.826 54.826 54.000 0.000 0.000 0.874 107 D CB 0.120 40.926 40.800 0.010 0.000 0.930 107 D HN 0.671 nan 8.370 nan 0.000 0.521 108 D N 0.721 121.161 120.400 0.066 0.000 2.453 108 D HA 0.216 4.860 4.640 0.005 0.000 0.238 108 D C -0.468 175.923 176.300 0.153 0.000 1.088 108 D CA -0.664 53.408 54.000 0.119 0.000 0.854 108 D CB 1.617 42.511 40.800 0.156 0.000 1.076 108 D HN -0.279 nan 8.370 nan 0.000 0.533 109 V N 2.883 122.840 119.914 0.071 0.000 2.604 109 V HA 0.403 4.526 4.120 0.005 0.000 0.305 109 V C -2.250 173.887 176.094 0.072 0.000 1.043 109 V CA -1.886 60.432 62.300 0.031 0.000 0.888 109 V CB 1.969 33.804 31.823 0.020 0.000 0.995 109 V HN 0.418 nan 8.190 nan 0.000 0.429 110 P HA 0.292 nan 4.420 nan 0.000 0.263 110 P C -0.632 176.757 177.300 0.147 0.000 1.195 110 P CA 0.307 63.456 63.100 0.082 0.000 0.762 110 P CB 0.269 31.981 31.700 0.021 0.000 0.799 111 M N 2.878 122.556 119.600 0.130 0.000 2.426 111 M HA 0.409 4.892 4.480 0.005 0.000 0.289 111 M C -2.098 174.273 176.300 0.118 0.000 1.168 111 M CA -0.718 54.670 55.300 0.147 0.000 0.933 111 M CB 1.929 34.608 32.600 0.131 0.000 1.750 111 M HN -0.071 nan 8.290 nan 0.000 0.494 112 V N 3.914 123.890 119.914 0.103 0.000 2.588 112 V HA 0.517 4.640 4.120 0.005 0.000 0.304 112 V C -1.095 175.083 176.094 0.140 0.000 1.042 112 V CA -0.813 61.546 62.300 0.098 0.000 0.877 112 V CB 1.898 33.730 31.823 0.016 0.000 0.996 112 V HN 0.774 nan 8.190 nan 0.000 0.425 113 L N 6.129 127.495 121.223 0.238 0.000 2.281 113 L HA 0.578 4.921 4.340 0.005 0.000 0.285 113 L C -0.395 176.677 176.870 0.336 0.000 1.074 113 L CA 0.390 55.447 54.840 0.362 0.000 0.817 113 L CB 1.274 43.633 42.059 0.500 0.000 1.168 113 L HN 0.468 nan 8.230 nan 0.000 0.434 114 V N 4.938 124.972 119.914 0.199 0.000 2.409 114 V HA 0.554 4.677 4.120 0.005 0.000 0.291 114 V C 0.627 176.582 176.094 -0.231 0.000 1.020 114 V CA -0.499 61.776 62.300 -0.042 0.000 0.848 114 V CB 1.373 33.107 31.823 -0.147 0.000 0.990 114 V HN 0.887 nan 8.190 nan 0.000 0.430 115 G N 3.313 111.913 108.800 -0.334 0.000 2.475 115 G HA2 0.327 4.290 3.960 0.005 0.000 0.322 115 G HA3 0.327 4.290 3.960 0.005 0.000 0.322 115 G C -0.234 174.376 174.900 -0.483 0.000 1.044 115 G CA -0.291 44.326 45.100 -0.805 0.000 1.047 115 G HN 0.626 nan 8.290 nan 0.000 0.436 116 N N 1.317 119.745 118.700 -0.453 0.000 2.434 116 N HA 0.267 5.010 4.740 0.005 0.000 0.266 116 N C 0.705 176.111 175.510 -0.174 0.000 1.223 116 N CA -0.402 52.501 53.050 -0.244 0.000 0.972 116 N CB 0.438 38.824 38.487 -0.169 0.000 1.207 116 N HN 0.509 nan 8.380 nan 0.000 0.525 117 K N -0.431 119.896 120.400 -0.122 0.000 3.251 117 K HA -0.172 4.151 4.320 0.005 0.000 0.282 117 K C 0.618 177.165 176.600 -0.090 0.000 1.201 117 K CA 0.776 57.010 56.287 -0.089 0.000 0.827 117 K CB -2.663 29.811 32.500 -0.043 0.000 1.286 117 K HN 0.692 nan 8.250 nan 0.000 0.503 118 C N -0.605 118.629 119.300 -0.109 0.000 2.539 118 C HA 0.007 4.470 4.460 0.005 0.000 0.271 118 C C 1.982 176.923 174.990 -0.082 0.000 1.412 118 C CA 0.453 59.417 59.018 -0.090 0.000 1.729 118 C CB -0.576 27.101 27.740 -0.105 0.000 1.739 118 C HN 0.559 nan 8.230 nan 0.000 0.570 119 D N 1.390 121.731 120.400 -0.098 0.000 2.269 119 D HA -0.049 4.594 4.640 0.005 0.000 0.208 119 D C 0.754 177.015 176.300 -0.065 0.000 0.963 119 D CA 0.410 54.355 54.000 -0.093 0.000 0.864 119 D CB -0.288 40.433 40.800 -0.132 0.000 0.936 119 D HN 0.550 nan 8.370 nan 0.000 0.505 120 L N 0.706 121.897 121.223 -0.053 0.000 2.397 120 L HA 0.284 4.627 4.340 0.005 0.000 0.271 120 L C 1.596 178.453 176.870 -0.022 0.000 1.148 120 L CA -0.410 54.411 54.840 -0.030 0.000 0.825 120 L CB 1.414 43.463 42.059 -0.017 0.000 1.117 120 L HN -0.065 nan 8.230 nan 0.000 0.456 121 A N 2.891 125.702 122.820 -0.015 0.000 2.021 121 A HA 0.176 4.499 4.320 0.005 0.000 0.216 121 A C 1.456 179.037 177.584 -0.004 0.000 1.163 121 A CA 0.815 52.845 52.037 -0.011 0.000 0.676 121 A CB -0.125 18.869 19.000 -0.010 0.000 0.818 121 A HN 0.746 nan 8.150 nan 0.000 0.453 122 A N 1.487 124.307 122.820 0.000 0.000 3.063 122 A HA 0.409 4.732 4.320 0.005 0.000 0.263 122 A C 0.636 178.226 177.584 0.010 0.000 1.736 122 A CA -0.495 51.545 52.037 0.006 0.000 1.408 122 A CB -0.899 18.108 19.000 0.011 0.000 1.108 122 A HN 0.601 nan 8.150 nan 0.000 0.621 123 R N -0.006 120.498 120.500 0.007 0.000 2.404 123 R HA 0.488 4.831 4.340 0.005 0.000 0.291 123 R C 0.342 176.648 176.300 0.009 0.000 1.025 123 R CA 0.303 56.409 56.100 0.011 0.000 0.991 123 R CB 0.657 30.961 30.300 0.006 0.000 1.053 123 R HN 0.270 nan 8.270 nan 0.000 0.479 124 T N -1.307 113.256 114.554 0.015 0.000 2.959 124 T HA 0.161 4.514 4.350 0.005 0.000 0.254 124 T C 0.294 174.979 174.700 -0.026 0.000 1.003 124 T CA -0.185 61.919 62.100 0.006 0.000 0.950 124 T CB 0.456 69.340 68.868 0.027 0.000 1.090 124 T HN 0.260 nan 8.240 nan 0.000 0.503 125 V N 2.961 122.850 119.914 -0.042 0.000 2.370 125 V HA 0.443 4.566 4.120 0.005 0.000 0.283 125 V C -0.211 175.808 176.094 -0.125 0.000 1.023 125 V CA -1.056 61.143 62.300 -0.169 0.000 0.857 125 V CB 1.539 33.191 31.823 -0.285 0.000 0.985 125 V HN 0.325 nan 8.190 nan 0.000 0.443 126 E N 2.377 122.485 120.200 -0.153 0.000 2.343 126 E HA 0.261 4.614 4.350 0.005 0.000 0.269 126 E C 1.014 177.559 176.600 -0.091 0.000 1.047 126 E CA -0.111 56.236 56.400 -0.088 0.000 0.874 126 E CB 1.618 31.274 29.700 -0.073 0.000 1.033 126 E HN 0.645 nan 8.360 nan 0.000 0.409 127 S N 2.258 117.958 115.700 0.001 0.000 2.370 127 S HA -0.224 4.250 4.470 0.005 0.000 0.226 127 S C 1.771 176.365 174.600 -0.010 0.000 1.033 127 S CA 1.583 59.833 58.200 0.082 0.000 1.011 127 S CB -0.096 63.193 63.200 0.147 0.000 0.852 127 S HN 0.476 nan 8.310 nan 0.000 0.457 128 R N 1.253 121.738 120.500 -0.025 0.000 2.105 128 R HA -0.088 4.255 4.340 0.005 0.000 0.239 128 R C 2.405 178.649 176.300 -0.094 0.000 1.135 128 R CA 1.404 57.479 56.100 -0.041 0.000 0.967 128 R CB -0.267 30.017 30.300 -0.027 0.000 0.861 128 R HN 0.443 nan 8.270 nan 0.000 0.442 129 Q N -0.622 119.099 119.800 -0.132 0.000 2.030 129 Q HA -0.174 4.169 4.340 0.005 0.000 0.204 129 Q C 2.029 177.931 176.000 -0.163 0.000 0.986 129 Q CA 2.017 57.732 55.803 -0.146 0.000 0.843 129 Q CB -0.162 28.434 28.738 -0.237 0.000 0.904 129 Q HN 0.524 nan 8.270 nan 0.000 0.420 130 A N -0.015 122.587 122.820 -0.364 0.000 1.968 130 A HA -0.205 4.118 4.320 0.005 0.000 0.217 130 A C 1.895 179.145 177.584 -0.555 0.000 1.169 130 A CA 1.440 53.199 52.037 -0.464 0.000 0.638 130 A CB -0.448 18.084 19.000 -0.780 0.000 0.812 130 A HN 0.318 nan 8.150 nan 0.000 0.446 131 Q N 0.523 120.037 119.800 -0.477 0.000 2.124 131 Q HA -0.172 4.171 4.340 0.005 0.000 0.202 131 Q C 1.151 177.086 176.000 -0.110 0.000 0.977 131 Q CA 2.120 57.809 55.803 -0.191 0.000 0.850 131 Q CB -0.298 28.439 28.738 -0.002 0.000 0.901 131 Q HN 0.603 nan 8.270 nan 0.000 0.429 132 D N -0.445 119.886 120.400 -0.114 0.000 2.178 132 D HA -0.120 4.523 4.640 0.005 0.000 0.202 132 D C 1.760 177.971 176.300 -0.148 0.000 0.974 132 D CA 0.688 54.631 54.000 -0.094 0.000 0.841 132 D CB -0.192 40.563 40.800 -0.074 0.000 0.953 132 D HN 0.266 nan 8.370 nan 0.000 0.478 133 L N 1.042 122.150 121.223 -0.192 0.000 2.017 133 L HA -0.064 4.279 4.340 0.005 0.000 0.208 133 L C 2.142 178.717 176.870 -0.493 0.000 1.073 133 L CA 1.792 56.411 54.840 -0.369 0.000 0.745 133 L CB -0.703 41.171 42.059 -0.309 0.000 0.894 133 L HN -0.023 nan 8.230 nan 0.000 0.432 134 A N -0.470 122.208 122.820 -0.237 0.000 1.940 134 A HA -0.265 4.059 4.320 0.005 0.000 0.219 134 A C 2.528 180.112 177.584 -0.000 0.000 1.176 134 A CA 1.867 53.880 52.037 -0.040 0.000 0.631 134 A CB -0.705 18.359 19.000 0.107 0.000 0.814 134 A HN 0.533 nan 8.150 nan 0.000 0.446 135 R N 0.255 120.733 120.500 -0.038 0.000 2.092 135 R HA -0.128 4.215 4.340 0.005 0.000 0.231 135 R C 2.427 178.725 176.300 -0.005 0.000 1.119 135 R CA 1.869 57.969 56.100 -0.001 0.000 0.970 135 R CB -0.269 30.024 30.300 -0.012 0.000 0.864 135 R HN 0.649 nan 8.270 nan 0.000 0.440 136 S N -0.711 114.939 115.700 -0.084 0.000 2.423 136 S HA -0.114 4.359 4.470 0.005 0.000 0.231 136 S C 1.515 176.176 174.600 0.102 0.000 1.014 136 S CA 0.576 58.747 58.200 -0.048 0.000 0.965 136 S CB -0.271 62.841 63.200 -0.147 0.000 0.785 136 S HN 0.381 nan 8.310 nan 0.000 0.495 137 Y N 1.859 122.182 120.300 0.038 0.000 2.475 137 Y HA 0.360 4.911 4.550 0.002 0.000 0.289 137 Y C 2.142 178.071 175.900 0.048 0.000 1.121 137 Y CA -0.657 57.469 58.100 0.043 0.000 1.257 137 Y CB -0.977 37.513 38.460 0.050 0.000 1.026 137 Y HN 0.440 nan 8.280 nan 0.000 0.555 138 G N 1.250 110.171 108.800 0.202 0.000 2.182 138 G HA2 -0.253 3.710 3.960 0.005 0.000 0.248 138 G HA3 -0.253 3.710 3.960 0.005 0.000 0.248 138 G C 0.085 175.076 174.900 0.151 0.000 1.042 138 G CA 0.391 45.575 45.100 0.141 0.000 0.775 138 G HN 0.471 nan 8.290 nan 0.000 0.501 139 I N -3.235 117.447 120.570 0.187 0.000 2.785 139 I HA 0.792 4.965 4.170 0.005 0.000 0.302 139 I C -2.531 173.691 176.117 0.175 0.000 1.069 139 I CA -3.392 58.015 61.300 0.179 0.000 1.045 139 I CB 1.998 40.126 38.000 0.213 0.000 1.236 139 I HN -0.147 nan 8.210 nan 0.000 0.429 140 P HA 0.093 nan 4.420 nan 0.000 0.269 140 P C -1.633 175.802 177.300 0.224 0.000 1.209 140 P CA 0.367 63.556 63.100 0.149 0.000 0.776 140 P CB 0.155 31.912 31.700 0.095 0.000 0.876 141 Y N 3.443 123.787 120.300 0.073 0.000 2.364 141 Y HA 0.647 5.199 4.550 0.004 0.000 0.340 141 Y C -0.965 174.960 175.900 0.043 0.000 0.975 141 Y CA -0.954 57.196 58.100 0.083 0.000 1.089 141 Y CB 0.897 39.419 38.460 0.102 0.000 1.192 141 Y HN 0.217 nan 8.280 nan 0.000 0.454 142 I N 6.012 126.265 120.570 -0.528 0.000 2.534 142 I HA 0.269 4.442 4.170 0.005 0.000 0.288 142 I C -0.974 174.752 176.117 -0.652 0.000 1.077 142 I CA -0.798 60.203 61.300 -0.499 0.000 1.051 142 I CB 2.142 40.003 38.000 -0.233 0.000 1.234 142 I HN 0.555 nan 8.210 nan 0.000 0.425 143 E N 4.492 124.343 120.200 -0.582 0.000 2.249 143 E HA 0.474 4.827 4.350 0.005 0.000 0.280 143 E C -0.518 175.927 176.600 -0.259 0.000 1.016 143 E CA -0.384 55.772 56.400 -0.407 0.000 0.830 143 E CB 2.052 31.573 29.700 -0.298 0.000 1.081 143 E HN 0.642 nan 8.360 nan 0.000 0.395 144 T N -1.103 113.316 114.554 -0.225 0.000 2.901 144 T HA 0.518 4.871 4.350 0.005 0.000 0.293 144 T C -0.454 174.154 174.700 -0.154 0.000 1.084 144 T CA -0.958 61.038 62.100 -0.173 0.000 1.008 144 T CB 1.826 70.599 68.868 -0.159 0.000 1.170 144 T HN 0.230 nan 8.240 nan 0.000 0.509 145 S N -0.074 115.542 115.700 -0.140 0.000 2.789 145 S HA 0.572 5.045 4.470 0.005 0.000 0.286 145 S C 1.121 175.623 174.600 -0.163 0.000 1.153 145 S CA -0.197 57.909 58.200 -0.158 0.000 1.084 145 S CB 0.525 63.622 63.200 -0.172 0.000 1.036 145 S HN 1.173 nan 8.310 nan 0.000 0.484 146 A N 4.732 127.475 122.820 -0.127 0.000 2.125 146 A HA -0.036 4.288 4.320 0.005 0.000 0.219 146 A C 2.004 179.433 177.584 -0.259 0.000 1.156 146 A CA 1.472 53.468 52.037 -0.067 0.000 0.671 146 A CB -0.332 18.730 19.000 0.103 0.000 0.794 146 A HN 0.797 nan 8.150 nan 0.000 0.459 147 K N -0.348 119.668 120.400 -0.641 0.000 2.044 147 K HA -0.101 4.222 4.320 0.005 0.000 0.204 147 K C 1.958 178.269 176.600 -0.481 0.000 1.049 147 K CA 1.766 57.380 56.287 -1.120 0.000 0.945 147 K CB -0.188 31.636 32.500 -1.127 0.000 0.724 147 K HN 0.546 nan 8.250 nan 0.000 0.440 148 T N -2.430 111.940 114.554 -0.307 0.000 3.065 148 T HA 0.120 4.473 4.350 0.005 0.000 0.252 148 T C 0.926 175.548 174.700 -0.130 0.000 1.099 148 T CA 0.163 62.154 62.100 -0.182 0.000 1.063 148 T CB 0.075 68.854 68.868 -0.148 0.000 0.948 148 T HN 0.414 nan 8.240 nan 0.000 0.506 149 R N 0.244 120.663 120.500 -0.135 0.000 3.963 149 R HA -0.178 4.166 4.340 0.005 0.000 0.394 149 R C 0.014 176.256 176.300 -0.096 0.000 1.131 149 R CA 0.795 56.837 56.100 -0.097 0.000 1.059 149 R CB -1.969 28.287 30.300 -0.073 0.000 1.614 149 R HN 0.769 nan 8.270 nan 0.000 0.546 150 Q N -0.050 119.686 119.800 -0.107 0.000 2.274 150 Q HA 0.227 4.570 4.340 0.005 0.000 0.280 150 Q C 1.150 177.084 176.000 -0.109 0.000 1.047 150 Q CA 1.424 57.166 55.803 -0.102 0.000 0.907 150 Q CB 0.465 29.141 28.738 -0.104 0.000 1.171 150 Q HN 0.407 nan 8.270 nan 0.000 0.381 151 G N 2.490 111.226 108.800 -0.108 0.000 2.168 151 G HA2 -0.300 3.663 3.960 0.005 0.000 0.263 151 G HA3 -0.300 3.663 3.960 0.005 0.000 0.263 151 G C 0.563 175.397 174.900 -0.111 0.000 0.977 151 G CA 0.333 45.362 45.100 -0.118 0.000 0.659 151 G HN 0.560 nan 8.290 nan 0.000 0.533 152 V N 0.198 120.058 119.914 -0.090 0.000 2.270 152 V HA -0.121 4.002 4.120 0.005 0.000 0.245 152 V C 2.578 178.668 176.094 -0.008 0.000 1.043 152 V CA 2.795 65.083 62.300 -0.021 0.000 1.014 152 V CB -0.459 31.352 31.823 -0.020 0.000 0.645 152 V HN 0.596 nan 8.190 nan 0.000 0.447 153 E N -0.184 119.898 120.200 -0.196 0.000 2.072 153 E HA -0.252 4.101 4.350 0.005 0.000 0.191 153 E C 1.949 178.256 176.600 -0.487 0.000 0.985 153 E CA 1.439 57.522 56.400 -0.529 0.000 0.801 153 E CB -0.224 29.058 29.700 -0.697 0.000 0.750 153 E HN 0.601 nan 8.360 nan 0.000 0.452 154 D N 0.413 120.663 120.400 -0.250 0.000 2.160 154 D HA -0.252 4.392 4.640 0.005 0.000 0.189 154 D C 1.860 178.121 176.300 -0.064 0.000 1.003 154 D CA 2.082 56.011 54.000 -0.118 0.000 0.846 154 D CB -0.123 40.615 40.800 -0.103 0.000 0.949 154 D HN 0.211 nan 8.370 nan 0.000 0.446 155 A N -0.713 122.052 122.820 -0.091 0.000 1.858 155 A HA -0.139 4.185 4.320 0.005 0.000 0.216 155 A C 2.140 179.654 177.584 -0.117 0.000 1.190 155 A CA 1.253 53.205 52.037 -0.141 0.000 0.617 155 A CB -1.085 17.762 19.000 -0.255 0.000 0.827 155 A HN 0.285 nan 8.150 nan 0.000 0.443 156 F N -1.717 118.197 119.950 -0.061 0.000 2.186 156 F HA -0.126 4.404 4.527 0.006 0.000 0.299 156 F C 2.283 178.168 175.800 0.142 0.000 1.090 156 F CA 1.280 59.290 58.000 0.016 0.000 1.307 156 F CB -0.460 38.545 39.000 0.008 0.000 1.019 156 F HN 0.245 nan 8.300 nan 0.000 0.489 157 Y N 0.100 120.463 120.300 0.104 0.000 2.263 157 Y HA -0.140 4.413 4.550 0.005 0.000 0.292 157 Y C 2.679 178.560 175.900 -0.032 0.000 1.130 157 Y CA 1.072 59.177 58.100 0.008 0.000 1.179 157 Y CB -1.734 36.729 38.460 0.004 0.000 0.998 157 Y HN -0.016 nan 8.280 nan 0.000 0.532 158 T N 0.808 115.449 114.554 0.143 0.000 2.788 158 T HA -0.171 4.182 4.350 0.005 0.000 0.268 158 T C 2.058 176.773 174.700 0.026 0.000 1.044 158 T CA 1.254 63.389 62.100 0.059 0.000 1.139 158 T CB -0.589 68.297 68.868 0.029 0.000 0.867 158 T HN 0.146 nan 8.240 nan 0.000 0.454 159 L N 1.249 122.482 121.223 0.016 0.000 2.056 159 L HA 0.018 4.361 4.340 0.005 0.000 0.207 159 L C 2.431 179.268 176.870 -0.056 0.000 1.078 159 L CA 1.404 56.236 54.840 -0.012 0.000 0.749 159 L CB -0.786 41.253 42.059 -0.032 0.000 0.901 159 L HN 0.061 nan 8.230 nan 0.000 0.433 160 V N 0.117 119.966 119.914 -0.109 0.000 2.332 160 V HA -0.300 3.823 4.120 0.005 0.000 0.248 160 V C 2.742 178.678 176.094 -0.264 0.000 1.055 160 V CA 2.092 64.181 62.300 -0.353 0.000 1.038 160 V CB -0.683 30.852 31.823 -0.481 0.000 0.651 160 V HN 0.468 nan 8.190 nan 0.000 0.450 161 R N -0.478 119.949 120.500 -0.123 0.000 2.115 161 R HA -0.102 4.242 4.340 0.005 0.000 0.230 161 R C 2.274 178.573 176.300 -0.001 0.000 1.111 161 R CA 0.987 57.054 56.100 -0.054 0.000 0.976 161 R CB -0.250 30.040 30.300 -0.017 0.000 0.870 161 R HN 0.522 nan 8.270 nan 0.000 0.445 162 E N 0.930 121.137 120.200 0.011 0.000 2.110 162 E HA -0.145 4.208 4.350 0.005 0.000 0.193 162 E C 2.057 178.707 176.600 0.084 0.000 0.988 162 E CA 1.010 57.443 56.400 0.055 0.000 0.804 162 E CB -0.114 29.621 29.700 0.060 0.000 0.745 162 E HN 0.386 nan 8.360 nan 0.000 0.458 163 I N 0.765 121.365 120.570 0.049 0.000 2.252 163 I HA -0.235 3.938 4.170 0.005 0.000 0.245 163 I C 2.468 178.679 176.117 0.157 0.000 1.102 163 I CA 0.958 62.318 61.300 0.099 0.000 1.385 163 I CB -0.236 37.823 38.000 0.099 0.000 1.064 163 I HN -0.022 nan 8.210 nan 0.000 0.414 164 R N 0.417 120.983 120.500 0.111 0.000 2.189 164 R HA -0.115 4.228 4.340 0.005 0.000 0.223 164 R C 1.755 178.120 176.300 0.107 0.000 1.092 164 R CA 0.804 56.982 56.100 0.129 0.000 0.989 164 R CB -0.145 30.204 30.300 0.081 0.000 0.876 164 R HN 0.456 nan 8.270 nan 0.000 0.457 165 Q N -0.516 119.345 119.800 0.102 0.000 2.360 165 Q HA 0.033 4.376 4.340 0.005 0.000 0.202 165 Q C 0.520 176.579 176.000 0.098 0.000 0.915 165 Q CA 0.143 55.996 55.803 0.084 0.000 0.943 165 Q CB 0.310 29.088 28.738 0.067 0.000 1.064 165 Q HN 0.425 nan 8.270 nan 0.000 0.511 166 H N 0.000 119.102 119.070 0.054 0.000 2.539 166 H HA 0.000 4.564 4.556 0.013 0.000 0.296 166 H CA 0.000 56.080 56.048 0.054 0.000 1.023 166 H CB 0.000 29.801 29.762 0.065 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496