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 2hhh_1_K DATA FIRST_RESID 11 DATA SEQUENCE KRQVASGRAY IHASYNNTIV TITDPDGNPI TWSSGGVIGY KGSRKGTPYA DATA SEQUENCE AQLAALDAAK KAMAYGMQSV DVIVRGTGAG REQAIRALQA SGLQVKSIVD DATA SEQUENCE DTPVPHNGCR PKKKFRKAS 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.413 176.600 -0.311 0.000 0.988 11 K CA 0.000 56.069 56.287 -0.363 0.000 0.838 11 K CB 0.000 32.331 32.500 -0.281 0.000 1.064 12 R N 0.232 120.555 120.500 -0.293 0.000 3.071 12 R HA 0.073 4.413 4.340 0.000 0.000 0.138 12 R C -0.915 175.361 176.300 -0.039 0.000 0.826 12 R CA -0.214 55.816 56.100 -0.115 0.000 1.659 12 R CB 0.625 30.913 30.300 -0.021 0.000 1.678 12 R HN 0.049 nan 8.270 nan 0.000 0.514 13 Q N 0.360 120.143 119.800 -0.029 0.000 2.418 13 Q HA -0.101 4.239 4.340 0.000 0.000 0.290 13 Q C 0.065 176.099 176.000 0.057 0.000 1.266 13 Q CA 0.535 56.349 55.803 0.018 0.000 0.732 13 Q CB -1.584 27.151 28.738 -0.005 0.000 0.850 13 Q HN 0.257 nan 8.270 nan 0.000 0.314 14 V N -0.004 119.962 119.914 0.087 0.000 3.219 14 V HA 0.292 4.412 4.120 0.000 0.000 0.240 14 V C 1.610 177.737 176.094 0.054 0.000 1.222 14 V CA 1.866 64.213 62.300 0.080 0.000 1.181 14 V CB 0.116 32.005 31.823 0.109 0.000 0.941 14 V HN 1.130 nan 8.190 nan 0.000 0.471 15 A N 0.829 123.680 122.820 0.052 0.000 3.386 15 A HA -0.323 3.997 4.320 0.000 0.000 0.340 15 A C 1.170 178.771 177.584 0.028 0.000 1.797 15 A CA 1.803 53.861 52.037 0.035 0.000 0.939 15 A CB -2.303 16.712 19.000 0.025 0.000 1.453 15 A HN 1.385 nan 8.150 nan 0.000 0.623 16 S N 0.577 116.291 115.700 0.023 0.000 2.537 16 S HA 0.668 5.138 4.470 0.000 0.000 0.275 16 S C 0.281 174.892 174.600 0.018 0.000 1.272 16 S CA 0.696 58.905 58.200 0.015 0.000 1.050 16 S CB 1.313 64.519 63.200 0.010 0.000 0.961 16 S HN 2.461 nan 8.310 nan 0.000 0.496 17 G N 1.587 110.393 108.800 0.009 0.000 2.548 17 G HA2 0.584 4.544 3.960 0.000 0.000 0.301 17 G HA3 0.584 4.544 3.960 0.000 0.000 0.301 17 G C -1.755 173.137 174.900 -0.012 0.000 1.349 17 G CA -1.185 43.921 45.100 0.010 0.000 0.792 17 G HN 0.695 nan 8.290 nan 0.000 0.481 18 R N -0.738 119.753 120.500 -0.014 0.000 2.589 18 R HA 0.751 5.091 4.340 0.000 0.000 0.293 18 R C -0.330 175.939 176.300 -0.052 0.000 0.963 18 R CA -0.350 55.704 56.100 -0.077 0.000 0.905 18 R CB 2.160 32.379 30.300 -0.135 0.000 1.144 18 R HN 0.774 nan 8.270 nan 0.000 0.459 19 A N 2.817 125.572 122.820 -0.108 0.000 2.319 19 A HA 0.505 4.824 4.320 0.000 0.000 0.310 19 A C -1.445 176.091 177.584 -0.079 0.000 1.152 19 A CA -0.537 51.485 52.037 -0.025 0.000 0.783 19 A CB 0.470 19.464 19.000 -0.009 0.000 1.184 19 A HN 0.666 nan 8.150 nan 0.000 0.474 20 Y N 1.505 121.820 120.300 0.024 0.000 2.334 20 Y HA 0.575 5.125 4.550 0.000 0.000 0.328 20 Y C 0.277 176.208 175.900 0.052 0.000 1.130 20 Y CA -0.140 57.978 58.100 0.031 0.000 1.163 20 Y CB 1.576 40.046 38.460 0.017 0.000 1.207 20 Y HN 0.504 nan 8.280 nan 0.000 0.471 21 I N 3.119 123.814 120.570 0.207 0.000 2.418 21 I HA 0.157 4.327 4.170 0.000 0.000 0.287 21 I C -1.082 175.157 176.117 0.204 0.000 1.008 21 I CA -0.645 60.750 61.300 0.157 0.000 1.104 21 I CB 1.262 39.310 38.000 0.081 0.000 1.264 21 I HN 0.613 nan 8.210 nan 0.000 0.438 22 H N 6.381 125.495 119.070 0.073 0.000 2.645 22 H HA 0.635 5.191 4.556 0.000 0.000 0.257 22 H C -0.306 175.040 175.328 0.030 0.000 1.269 22 H CA -0.414 55.664 56.048 0.050 0.000 1.409 22 H CB 0.750 30.534 29.762 0.036 0.000 1.434 22 H HN 0.683 nan 8.280 nan 0.000 0.505 23 A N 3.167 125.850 122.820 -0.229 0.000 2.366 23 A HA 0.586 4.906 4.320 0.000 0.000 0.249 23 A C 0.072 177.447 177.584 -0.347 0.000 1.084 23 A CA 0.394 52.288 52.037 -0.239 0.000 0.794 23 A CB 0.348 19.251 19.000 -0.162 0.000 1.034 23 A HN 0.702 nan 8.150 nan 0.000 0.491 24 S N -1.272 114.284 115.700 -0.240 0.000 2.636 24 S HA 0.459 4.929 4.470 0.000 0.000 0.266 24 S C -1.023 173.481 174.600 -0.160 0.000 1.147 24 S CA -0.458 57.647 58.200 -0.159 0.000 0.815 24 S CB 0.030 63.174 63.200 -0.093 0.000 1.119 24 S HN 0.553 nan 8.310 nan 0.000 0.470 25 Y N 1.672 121.973 120.300 0.002 0.000 2.532 25 Y HA 0.465 5.015 4.550 0.000 0.000 0.283 25 Y C 1.495 177.406 175.900 0.018 0.000 1.181 25 Y CA -0.120 57.988 58.100 0.013 0.000 1.256 25 Y CB 0.277 38.752 38.460 0.026 0.000 1.112 25 Y HN 0.508 nan 8.280 nan 0.000 0.521 26 N N -0.046 118.727 118.700 0.123 0.000 2.011 26 N HA 0.059 4.799 4.740 0.000 0.000 0.228 26 N C -0.918 174.633 175.510 0.067 0.000 1.378 26 N CA 0.173 53.281 53.050 0.096 0.000 0.852 26 N CB 0.746 39.297 38.487 0.107 0.000 1.111 26 N HN 0.266 nan 8.380 nan 0.000 0.497 27 N N -0.570 118.157 118.700 0.044 0.000 5.634 27 N HA -0.032 4.708 4.740 0.000 0.000 0.150 27 N C -2.062 173.468 175.510 0.032 0.000 1.008 27 N CA -0.009 53.073 53.050 0.053 0.000 1.120 27 N CB 0.218 38.757 38.487 0.087 0.000 1.499 27 N HN -0.252 nan 8.380 nan 0.000 0.865 28 T N 3.382 117.961 114.554 0.041 0.000 2.829 28 T HA 0.676 5.026 4.350 0.000 0.000 0.282 28 T C -0.379 174.381 174.700 0.099 0.000 0.990 28 T CA -0.471 61.650 62.100 0.035 0.000 1.028 28 T CB 0.468 69.344 68.868 0.013 0.000 0.951 28 T HN 0.509 nan 8.240 nan 0.000 0.460 29 I N 2.576 123.231 120.570 0.142 0.000 2.534 29 I HA 0.630 4.800 4.170 0.000 0.000 0.288 29 I C -1.355 174.880 176.117 0.198 0.000 1.077 29 I CA -0.874 60.541 61.300 0.191 0.000 1.051 29 I CB 1.247 39.381 38.000 0.223 0.000 1.234 29 I HN 0.328 nan 8.210 nan 0.000 0.425 30 V N 5.632 125.656 119.914 0.185 0.000 2.716 30 V HA 0.602 4.722 4.120 0.000 0.000 0.304 30 V C 0.141 176.366 176.094 0.218 0.000 1.053 30 V CA -0.221 62.183 62.300 0.173 0.000 0.984 30 V CB 1.806 33.698 31.823 0.115 0.000 1.021 30 V HN 0.834 nan 8.190 nan 0.000 0.467 31 T N 4.528 119.205 114.554 0.205 0.000 3.032 31 T HA 0.546 4.896 4.350 0.000 0.000 0.312 31 T C -1.206 173.615 174.700 0.202 0.000 1.078 31 T CA -0.307 61.920 62.100 0.212 0.000 1.028 31 T CB 0.820 69.759 68.868 0.117 0.000 1.091 31 T HN 0.318 nan 8.240 nan 0.000 0.457 32 I N 3.380 124.037 120.570 0.145 0.000 2.378 32 I HA 0.476 4.646 4.170 0.000 0.000 0.291 32 I C 0.650 176.823 176.117 0.093 0.000 0.992 32 I CA -0.567 60.793 61.300 0.100 0.000 1.154 32 I CB 1.259 39.275 38.000 0.027 0.000 1.315 32 I HN 0.553 nan 8.210 nan 0.000 0.448 33 T N 4.109 118.737 114.554 0.124 0.000 2.942 33 T HA 0.440 4.790 4.350 0.000 0.000 0.289 33 T C -0.576 174.167 174.700 0.072 0.000 1.044 33 T CA -0.642 61.522 62.100 0.108 0.000 1.023 33 T CB 1.298 70.275 68.868 0.183 0.000 1.123 33 T HN 0.650 nan 8.240 nan 0.000 0.512 34 D N 2.451 122.888 120.400 0.062 0.000 2.368 34 D HA 0.179 4.819 4.640 0.000 0.000 0.240 34 D C -2.190 174.140 176.300 0.051 0.000 1.169 34 D CA -2.093 51.940 54.000 0.055 0.000 0.906 34 D CB -0.277 40.556 40.800 0.056 0.000 1.187 34 D HN 0.214 nan 8.370 nan 0.000 0.435 35 P HA -0.023 nan 4.420 nan 0.000 0.301 35 P C -0.785 176.535 177.300 0.033 0.000 1.445 35 P CA 0.890 64.007 63.100 0.028 0.000 0.741 35 P CB -0.250 31.463 31.700 0.021 0.000 1.426 36 D N -4.069 116.360 120.400 0.047 0.000 3.091 36 D HA 0.151 4.791 4.640 0.000 0.000 0.306 36 D C 1.117 177.456 176.300 0.065 0.000 1.660 36 D CA 0.020 54.049 54.000 0.049 0.000 0.795 36 D CB -0.641 40.179 40.800 0.034 0.000 1.331 36 D HN 0.126 nan 8.370 nan 0.000 0.490 37 G N 0.971 109.835 108.800 0.107 0.000 2.304 37 G HA2 -0.344 3.616 3.960 0.000 0.000 0.252 37 G HA3 -0.344 3.616 3.960 0.000 0.000 0.252 37 G C 0.030 174.967 174.900 0.062 0.000 1.014 37 G CA 0.012 45.185 45.100 0.122 0.000 0.619 37 G HN 0.435 nan 8.290 nan 0.000 0.525 38 N N 3.580 122.309 118.700 0.047 0.000 2.400 38 N HA 0.444 5.184 4.740 0.000 0.000 0.267 38 N C -2.143 173.390 175.510 0.038 0.000 1.208 38 N CA -0.569 52.498 53.050 0.028 0.000 0.951 38 N CB 1.079 39.583 38.487 0.030 0.000 1.227 38 N HN 0.331 nan 8.380 nan 0.000 0.488 39 P HA -0.066 nan 4.420 nan 0.000 0.262 39 P C 0.142 177.458 177.300 0.026 0.000 1.182 39 P CA 0.283 63.405 63.100 0.037 0.000 0.761 39 P CB 0.997 32.702 31.700 0.009 0.000 0.795 40 I N 2.026 122.591 120.570 -0.009 0.000 2.522 40 I HA 0.036 4.206 4.170 0.000 0.000 0.240 40 I C 1.391 177.395 176.117 -0.189 0.000 1.078 40 I CA 1.056 62.278 61.300 -0.131 0.000 1.422 40 I CB -0.565 37.299 38.000 -0.226 0.000 1.188 40 I HN 0.401 nan 8.210 nan 0.000 0.442 41 T N -0.992 113.476 114.554 -0.143 0.000 2.916 41 T HA 0.479 4.829 4.350 0.000 0.000 0.292 41 T C -1.350 173.407 174.700 0.095 0.000 1.055 41 T CA -0.706 61.328 62.100 -0.111 0.000 1.009 41 T CB 2.302 71.042 68.868 -0.213 0.000 1.118 41 T HN 0.447 nan 8.240 nan 0.000 0.497 42 W N 0.581 121.837 121.300 -0.074 0.000 3.256 42 W HA 0.714 5.374 4.660 0.000 0.000 0.324 42 W C -1.801 174.700 176.519 -0.031 0.000 1.196 42 W CA -1.064 56.256 57.345 -0.042 0.000 1.206 42 W CB 1.055 30.491 29.460 -0.041 0.000 1.385 42 W HN 0.948 nan 8.180 nan 0.000 0.522 43 S N 1.784 117.623 115.700 0.232 0.000 2.588 43 S HA 0.803 5.274 4.470 0.000 0.000 0.275 43 S C -0.628 174.132 174.600 0.267 0.000 1.130 43 S CA 0.115 58.347 58.200 0.054 0.000 0.855 43 S CB 1.752 64.920 63.200 -0.053 0.000 1.116 43 S HN 0.942 nan 8.310 nan 0.000 0.472 44 S N 1.594 117.413 115.700 0.198 0.000 2.998 44 S HA 0.714 5.184 4.470 0.000 0.000 0.323 44 S C 1.003 175.679 174.600 0.127 0.000 1.141 44 S CA -0.146 58.183 58.200 0.215 0.000 0.873 44 S CB 0.571 63.954 63.200 0.305 0.000 1.315 44 S HN 1.115 nan 8.310 nan 0.000 0.637 45 G N -0.225 108.659 108.800 0.140 0.000 2.545 45 G HA2 0.319 4.279 3.960 0.000 0.000 0.212 45 G HA3 0.319 4.279 3.960 0.000 0.000 0.212 45 G C 1.216 176.201 174.900 0.142 0.000 1.144 45 G CA 0.482 45.673 45.100 0.152 0.000 0.813 45 G HN 0.981 nan 8.290 nan 0.000 0.531 46 G N 0.789 109.672 108.800 0.137 0.000 2.422 46 G HA2 -0.100 3.860 3.960 0.000 0.000 0.218 46 G HA3 -0.100 3.860 3.960 0.000 0.000 0.218 46 G C 1.715 176.651 174.900 0.061 0.000 1.140 46 G CA 1.084 46.253 45.100 0.115 0.000 0.775 46 G HN 0.259 nan 8.290 nan 0.000 0.545 47 V N 1.440 121.382 119.914 0.046 0.000 2.392 47 V HA -0.123 3.997 4.120 0.000 0.000 0.249 47 V C 2.113 178.153 176.094 -0.090 0.000 1.059 47 V CA 1.061 63.322 62.300 -0.065 0.000 1.051 47 V CB -0.443 31.278 31.823 -0.171 0.000 0.658 47 V HN 0.332 nan 8.190 nan 0.000 0.455 48 I N -0.652 119.871 120.570 -0.079 0.000 2.926 48 I HA 0.230 4.400 4.170 0.000 0.000 0.198 48 I C 2.112 178.130 176.117 -0.164 0.000 1.339 48 I CA 0.681 61.892 61.300 -0.147 0.000 0.659 48 I CB -0.624 37.263 38.000 -0.188 0.000 1.805 48 I HN 0.173 nan 8.210 nan 0.000 0.995 49 G N -0.725 107.887 108.800 -0.313 0.000 2.699 49 G HA2 -0.070 3.890 3.960 0.000 0.000 0.214 49 G HA3 -0.070 3.890 3.960 0.000 0.000 0.214 49 G C -0.086 174.747 174.900 -0.112 0.000 1.350 49 G CA -0.035 44.911 45.100 -0.257 0.000 0.873 49 G HN 0.565 nan 8.290 nan 0.000 0.570 50 Y N 0.653 120.974 120.300 0.035 0.000 3.039 50 Y HA -0.216 4.334 4.550 0.000 0.000 0.391 50 Y C 1.782 177.705 175.900 0.038 0.000 1.070 50 Y CA 0.402 58.527 58.100 0.042 0.000 1.535 50 Y CB 0.280 38.770 38.460 0.050 0.000 0.980 50 Y HN 0.188 nan 8.280 nan 0.000 0.561 51 K N 2.176 122.702 120.400 0.209 0.000 2.335 51 K HA 0.152 4.471 4.320 0.000 0.000 0.195 51 K C 1.227 177.889 176.600 0.103 0.000 1.058 51 K CA 0.802 57.165 56.287 0.126 0.000 0.988 51 K CB 0.770 33.325 32.500 0.093 0.000 0.880 51 K HN 0.881 nan 8.250 nan 0.000 0.513 52 G N -0.482 108.375 108.800 0.095 0.000 3.481 52 G HA2 -0.075 3.885 3.960 0.000 0.000 0.180 52 G HA3 -0.075 3.885 3.960 0.000 0.000 0.180 52 G C 0.754 175.684 174.900 0.050 0.000 1.345 52 G CA 0.364 45.505 45.100 0.068 0.000 1.104 52 G HN 0.039 nan 8.290 nan 0.000 0.749 53 S N 0.252 115.971 115.700 0.031 0.000 2.378 53 S HA -0.233 4.237 4.470 0.000 0.000 0.229 53 S C 2.546 177.137 174.600 -0.016 0.000 1.052 53 S CA 2.340 60.548 58.200 0.014 0.000 1.084 53 S CB -0.442 62.761 63.200 0.005 0.000 0.950 53 S HN 0.383 nan 8.310 nan 0.000 0.440 54 R N 1.120 121.588 120.500 -0.053 0.000 2.159 54 R HA -0.168 4.172 4.340 0.000 0.000 0.252 54 R C 2.201 178.391 176.300 -0.183 0.000 1.144 54 R CA 1.906 57.892 56.100 -0.190 0.000 0.961 54 R CB -0.991 29.152 30.300 -0.261 0.000 0.877 54 R HN 0.587 nan 8.270 nan 0.000 0.444 55 K N -0.145 120.248 120.400 -0.012 0.000 2.366 55 K HA -0.152 4.168 4.320 0.000 0.000 0.202 55 K C 2.044 178.664 176.600 0.032 0.000 1.045 55 K CA 1.172 57.504 56.287 0.075 0.000 0.934 55 K CB -0.340 32.229 32.500 0.116 0.000 0.746 55 K HN 0.395 nan 8.250 nan 0.000 0.470 56 G N 1.136 109.932 108.800 -0.006 0.000 2.616 56 G HA2 -0.221 3.739 3.960 0.000 0.000 0.215 56 G HA3 -0.221 3.739 3.960 0.000 0.000 0.215 56 G C 0.403 175.288 174.900 -0.025 0.000 1.284 56 G CA 0.635 45.728 45.100 -0.011 0.000 0.823 56 G HN 0.360 nan 8.290 nan 0.000 0.569 57 T N 2.485 117.014 114.554 -0.042 0.000 2.589 57 T HA -0.095 4.255 4.350 0.000 0.000 0.229 57 T C -0.341 174.372 174.700 0.022 0.000 1.003 57 T CA 0.559 62.645 62.100 -0.023 0.000 1.178 57 T CB 0.587 69.427 68.868 -0.047 0.000 1.024 57 T HN 0.178 nan 8.240 nan 0.000 0.434 58 P HA -0.157 nan 4.420 nan 0.000 0.219 58 P C 1.073 178.441 177.300 0.114 0.000 1.146 58 P CA 1.321 64.454 63.100 0.054 0.000 0.808 58 P CB -0.097 31.631 31.700 0.047 0.000 0.779 59 Y N 1.611 121.915 120.300 0.006 0.000 2.109 59 Y HA -0.021 4.529 4.550 0.000 0.000 0.285 59 Y C 2.800 178.766 175.900 0.111 0.000 1.131 59 Y CA 1.616 59.746 58.100 0.050 0.000 1.121 59 Y CB -1.277 37.211 38.460 0.047 0.000 0.987 59 Y HN -0.067 nan 8.280 nan 0.000 0.495 60 A N 0.496 123.439 122.820 0.205 0.000 1.958 60 A HA -0.279 4.041 4.320 0.000 0.000 0.221 60 A C 2.398 180.044 177.584 0.103 0.000 1.178 60 A CA 2.547 54.727 52.037 0.238 0.000 0.642 60 A CB -1.567 17.498 19.000 0.107 0.000 0.816 60 A HN 0.625 nan 8.150 nan 0.000 0.453 61 A N -1.028 121.823 122.820 0.052 0.000 1.841 61 A HA -0.171 4.149 4.320 0.000 0.000 0.214 61 A C 2.205 179.782 177.584 -0.011 0.000 1.195 61 A CA 1.820 53.873 52.037 0.025 0.000 0.611 61 A CB -0.779 18.230 19.000 0.016 0.000 0.835 61 A HN 0.675 nan 8.150 nan 0.000 0.443 62 Q N -0.069 119.709 119.800 -0.035 0.000 1.998 62 Q HA -0.242 4.098 4.340 0.000 0.000 0.209 62 Q C 2.028 177.949 176.000 -0.130 0.000 1.002 62 Q CA 2.331 58.088 55.803 -0.076 0.000 0.858 62 Q CB -0.447 28.238 28.738 -0.089 0.000 0.932 62 Q HN 0.647 nan 8.270 nan 0.000 0.416 63 L N 0.360 121.437 121.223 -0.244 0.000 1.963 63 L HA -0.291 4.049 4.340 0.000 0.000 0.220 63 L C 2.708 179.511 176.870 -0.113 0.000 1.076 63 L CA 1.459 56.164 54.840 -0.225 0.000 0.772 63 L CB -1.168 40.735 42.059 -0.261 0.000 0.892 63 L HN 0.448 nan 8.230 nan 0.000 0.435 64 A N -0.207 122.576 122.820 -0.063 0.000 2.009 64 A HA -0.287 4.033 4.320 0.000 0.000 0.222 64 A C 2.437 180.013 177.584 -0.013 0.000 1.175 64 A CA 2.400 54.426 52.037 -0.017 0.000 0.651 64 A CB -0.752 18.268 19.000 0.035 0.000 0.815 64 A HN 0.545 nan 8.150 nan 0.000 0.459 65 A N -0.397 122.411 122.820 -0.020 0.000 1.831 65 A HA 0.102 4.422 4.320 0.000 0.000 0.213 65 A C 2.117 179.686 177.584 -0.026 0.000 1.223 65 A CA 1.207 53.238 52.037 -0.010 0.000 0.604 65 A CB -0.733 18.261 19.000 -0.009 0.000 0.878 65 A HN 0.431 nan 8.150 nan 0.000 0.450 66 L N -0.089 121.108 121.223 -0.043 0.000 2.021 66 L HA -0.283 4.057 4.340 0.000 0.000 0.215 66 L C 2.518 179.358 176.870 -0.049 0.000 1.074 66 L CA 2.030 56.844 54.840 -0.044 0.000 0.760 66 L CB -0.995 41.031 42.059 -0.055 0.000 0.889 66 L HN 0.519 nan 8.230 nan 0.000 0.433 67 D N 0.503 120.864 120.400 -0.066 0.000 2.205 67 D HA -0.265 4.375 4.640 0.000 0.000 0.190 67 D C 2.034 178.292 176.300 -0.070 0.000 1.002 67 D CA 2.177 56.130 54.000 -0.077 0.000 0.848 67 D CB 0.010 40.752 40.800 -0.097 0.000 0.975 67 D HN 0.266 nan 8.370 nan 0.000 0.449 68 A N 0.293 123.077 122.820 -0.060 0.000 2.076 68 A HA 0.004 4.324 4.320 0.000 0.000 0.220 68 A C 2.342 179.905 177.584 -0.036 0.000 1.160 68 A CA 2.515 54.521 52.037 -0.051 0.000 0.653 68 A CB -0.750 18.246 19.000 -0.008 0.000 0.801 68 A HN 0.402 nan 8.150 nan 0.000 0.455 69 A N -0.344 122.460 122.820 -0.026 0.000 1.968 69 A HA -0.033 4.287 4.320 0.000 0.000 0.217 69 A C 2.047 179.621 177.584 -0.017 0.000 1.169 69 A CA 1.602 53.629 52.037 -0.017 0.000 0.638 69 A CB -0.248 18.744 19.000 -0.013 0.000 0.812 69 A HN 0.540 nan 8.150 nan 0.000 0.446 70 K N 0.285 120.669 120.400 -0.027 0.000 1.967 70 K HA -0.087 4.233 4.320 0.000 0.000 0.212 70 K C 1.972 178.564 176.600 -0.014 0.000 1.044 70 K CA 1.654 57.929 56.287 -0.021 0.000 0.942 70 K CB -0.255 32.226 32.500 -0.032 0.000 0.726 70 K HN 0.319 nan 8.250 nan 0.000 0.440 71 K N 0.703 121.081 120.400 -0.037 0.000 2.107 71 K HA -0.237 4.083 4.320 0.000 0.000 0.211 71 K C 2.264 178.855 176.600 -0.015 0.000 1.049 71 K CA 1.576 57.843 56.287 -0.033 0.000 0.927 71 K CB -0.367 32.074 32.500 -0.099 0.000 0.714 71 K HN 0.231 nan 8.250 nan 0.000 0.452 72 A N 1.673 124.464 122.820 -0.047 0.000 1.883 72 A HA -0.209 4.111 4.320 0.000 0.000 0.217 72 A C 2.179 179.800 177.584 0.063 0.000 1.186 72 A CA 1.755 53.770 52.037 -0.036 0.000 0.624 72 A CB -0.460 18.521 19.000 -0.031 0.000 0.822 72 A HN 0.161 nan 8.150 nan 0.000 0.444 73 M N -0.322 119.308 119.600 0.050 0.000 2.088 73 M HA -0.255 4.225 4.480 0.000 0.000 0.256 73 M C 2.506 178.864 176.300 0.097 0.000 1.071 73 M CA 1.902 57.238 55.300 0.059 0.000 1.097 73 M CB -1.579 31.041 32.600 0.033 0.000 1.315 73 M HN 0.499 nan 8.290 nan 0.000 0.406 74 A N -0.762 122.131 122.820 0.120 0.000 2.042 74 A HA -0.200 4.120 4.320 0.000 0.000 0.222 74 A C 1.473 179.153 177.584 0.159 0.000 1.167 74 A CA 1.519 53.635 52.037 0.132 0.000 0.649 74 A CB -1.032 18.062 19.000 0.157 0.000 0.809 74 A HN 0.552 nan 8.150 nan 0.000 0.457 75 Y N -0.483 119.815 120.300 -0.002 0.000 2.537 75 Y HA 0.365 4.915 4.550 0.000 0.000 0.303 75 Y C 1.812 177.714 175.900 0.004 0.000 1.176 75 Y CA -0.155 57.947 58.100 0.003 0.000 1.273 75 Y CB -0.411 38.054 38.460 0.008 0.000 1.110 75 Y HN 0.436 nan 8.280 nan 0.000 0.518 76 G N -0.649 108.222 108.800 0.118 0.000 2.220 76 G HA2 -0.347 3.613 3.960 0.000 0.000 0.269 76 G HA3 -0.347 3.613 3.960 0.000 0.000 0.269 76 G C 0.611 175.551 174.900 0.067 0.000 0.977 76 G CA 0.097 45.238 45.100 0.068 0.000 0.634 76 G HN 0.147 nan 8.290 nan 0.000 0.539 77 M N 0.224 119.878 119.600 0.089 0.000 2.226 77 M HA 0.022 4.502 4.480 0.000 0.000 0.377 77 M C 1.374 177.695 176.300 0.036 0.000 1.309 77 M CA 1.489 56.824 55.300 0.058 0.000 0.874 77 M CB 0.540 33.169 32.600 0.047 0.000 1.902 77 M HN 0.611 nan 8.290 nan 0.000 0.485 78 Q N 0.934 120.750 119.800 0.026 0.000 2.546 78 Q HA 0.130 4.470 4.340 0.000 0.000 0.226 78 Q C -0.039 175.967 176.000 0.010 0.000 0.769 78 Q CA 0.026 55.839 55.803 0.017 0.000 0.954 78 Q CB 0.888 29.636 28.738 0.015 0.000 1.319 78 Q HN 0.756 nan 8.270 nan 0.000 0.534 79 S N 0.426 116.131 115.700 0.009 0.000 2.549 79 S HA 0.661 5.131 4.470 0.000 0.000 0.297 79 S C -0.854 173.745 174.600 -0.002 0.000 1.115 79 S CA -0.491 57.710 58.200 0.002 0.000 1.059 79 S CB 1.299 64.500 63.200 0.002 0.000 1.046 79 S HN 0.044 nan 8.310 nan 0.000 0.506 80 V N 3.492 123.400 119.914 -0.010 0.000 2.932 80 V HA 0.420 4.540 4.120 0.000 0.000 0.307 80 V C -1.613 174.460 176.094 -0.035 0.000 1.147 80 V CA -1.017 61.270 62.300 -0.021 0.000 0.951 80 V CB 2.381 34.192 31.823 -0.019 0.000 1.031 80 V HN 0.888 nan 8.190 nan 0.000 0.426 81 D N 2.049 122.415 120.400 -0.057 0.000 2.256 81 D HA 0.553 5.193 4.640 0.000 0.000 0.240 81 D C -0.385 175.849 176.300 -0.111 0.000 1.062 81 D CA -0.232 53.724 54.000 -0.074 0.000 0.832 81 D CB 2.073 42.824 40.800 -0.081 0.000 1.135 81 D HN 0.294 nan 8.370 nan 0.000 0.484 82 V N 3.549 123.409 119.914 -0.090 0.000 2.546 82 V HA 0.356 4.476 4.120 0.000 0.000 0.284 82 V C 0.314 176.329 176.094 -0.131 0.000 1.050 82 V CA -0.354 61.888 62.300 -0.098 0.000 0.981 82 V CB 0.799 32.592 31.823 -0.051 0.000 0.990 82 V HN 0.469 nan 8.190 nan 0.000 0.474 83 I N 5.141 125.607 120.570 -0.175 0.000 2.545 83 I HA 0.621 4.791 4.170 0.000 0.000 0.292 83 I C -0.861 175.246 176.117 -0.017 0.000 1.040 83 I CA -0.901 60.301 61.300 -0.164 0.000 1.068 83 I CB 2.286 40.007 38.000 -0.465 0.000 1.251 83 I HN 0.461 nan 8.210 nan 0.000 0.424 84 V N 3.086 123.021 119.914 0.034 0.000 2.623 84 V HA 0.641 4.761 4.120 0.000 0.000 0.304 84 V C -0.728 175.423 176.094 0.095 0.000 1.054 84 V CA -0.758 61.585 62.300 0.071 0.000 0.882 84 V CB 1.828 33.672 31.823 0.034 0.000 1.002 84 V HN 0.667 nan 8.190 nan 0.000 0.424 85 R N 3.022 123.606 120.500 0.140 0.000 2.437 85 R HA 0.834 5.174 4.340 0.000 0.000 0.310 85 R C 0.419 176.765 176.300 0.075 0.000 0.955 85 R CA 0.204 56.392 56.100 0.147 0.000 0.851 85 R CB 1.585 32.037 30.300 0.253 0.000 1.161 85 R HN 1.749 nan 8.270 nan 0.000 0.446 86 G N 1.297 110.121 108.800 0.039 0.000 2.712 86 G HA2 -0.203 3.757 3.960 0.000 0.000 0.683 86 G HA3 -0.203 3.757 3.960 0.000 0.000 0.683 86 G C -1.057 173.821 174.900 -0.036 0.000 1.320 86 G CA -0.880 44.211 45.100 -0.015 0.000 0.847 86 G HN 0.497 nan 8.290 nan 0.000 0.553 87 T N 0.220 114.739 114.554 -0.058 0.000 2.916 87 T HA 0.934 5.284 4.350 0.000 0.000 0.298 87 T C 0.555 175.080 174.700 -0.291 0.000 1.031 87 T CA 0.553 62.592 62.100 -0.102 0.000 0.993 87 T CB 1.730 70.585 68.868 -0.022 0.000 1.045 87 T HN 2.307 nan 8.240 nan 0.000 0.454 88 G N 0.550 109.137 108.800 -0.354 0.000 2.340 88 G HA2 0.560 4.520 3.960 0.000 0.000 0.299 88 G HA3 0.560 4.520 3.960 0.000 0.000 0.299 88 G C -1.120 173.569 174.900 -0.352 0.000 1.291 88 G CA -0.292 44.447 45.100 -0.601 0.000 0.841 88 G HN 0.902 nan 8.290 nan 0.000 0.500 89 A N -0.160 122.470 122.820 -0.318 0.000 2.569 89 A HA 0.521 4.841 4.320 0.000 0.000 0.288 89 A C 1.609 179.138 177.584 -0.092 0.000 1.326 89 A CA 1.733 53.679 52.037 -0.151 0.000 0.978 89 A CB -1.271 17.672 19.000 -0.095 0.000 1.054 89 A HN 2.767 nan 8.150 nan 0.000 0.558 90 G N 2.306 111.064 108.800 -0.070 0.000 2.324 90 G HA2 -0.289 3.671 3.960 0.000 0.000 0.292 90 G HA3 -0.289 3.671 3.960 0.000 0.000 0.292 90 G C 0.892 175.772 174.900 -0.034 0.000 1.079 90 G CA 0.563 45.643 45.100 -0.034 0.000 1.026 90 G HN 1.147 nan 8.290 nan 0.000 0.506 91 R N -0.117 120.353 120.500 -0.050 0.000 2.055 91 R HA -0.041 4.299 4.340 0.000 0.000 0.228 91 R C 2.070 178.360 176.300 -0.016 0.000 1.143 91 R CA 1.832 57.909 56.100 -0.037 0.000 0.945 91 R CB -0.398 29.873 30.300 -0.047 0.000 0.841 91 R HN 0.329 nan 8.270 nan 0.000 0.429 92 E N 1.042 121.232 120.200 -0.016 0.000 2.113 92 E HA -0.249 4.101 4.350 0.000 0.000 0.210 92 E C 2.127 178.728 176.600 0.001 0.000 1.040 92 E CA 1.787 58.184 56.400 -0.006 0.000 0.847 92 E CB -0.296 29.401 29.700 -0.005 0.000 0.755 92 E HN 0.347 nan 8.360 nan 0.000 0.459 93 Q N -0.561 119.242 119.800 0.005 0.000 2.133 93 Q HA -0.211 4.129 4.340 0.000 0.000 0.208 93 Q C 2.133 178.138 176.000 0.009 0.000 0.991 93 Q CA 1.716 57.528 55.803 0.015 0.000 0.867 93 Q CB -0.529 28.226 28.738 0.029 0.000 0.911 93 Q HN 0.359 nan 8.270 nan 0.000 0.417 94 A N 0.625 123.449 122.820 0.005 0.000 1.877 94 A HA -0.179 4.141 4.320 0.000 0.000 0.216 94 A C 2.184 179.771 177.584 0.005 0.000 1.186 94 A CA 1.374 53.414 52.037 0.005 0.000 0.620 94 A CB -0.722 18.285 19.000 0.012 0.000 0.822 94 A HN 0.356 nan 8.150 nan 0.000 0.443 95 I N -0.887 119.685 120.570 0.004 0.000 2.127 95 I HA -0.312 3.858 4.170 0.000 0.000 0.241 95 I C 2.761 178.879 176.117 0.001 0.000 1.075 95 I CA 1.832 63.132 61.300 0.001 0.000 1.334 95 I CB -0.418 37.581 38.000 -0.001 0.000 1.040 95 I HN 0.282 nan 8.210 nan 0.000 0.405 96 R N 0.773 121.275 120.500 0.003 0.000 2.127 96 R HA -0.129 4.211 4.340 0.000 0.000 0.238 96 R C 2.396 178.699 176.300 0.005 0.000 1.134 96 R CA 1.353 57.457 56.100 0.006 0.000 0.975 96 R CB -0.495 29.811 30.300 0.010 0.000 0.865 96 R HN 0.414 nan 8.270 nan 0.000 0.447 97 A N 1.064 123.886 122.820 0.003 0.000 1.873 97 A HA -0.099 4.221 4.320 0.000 0.000 0.215 97 A C 2.105 179.687 177.584 -0.004 0.000 1.186 97 A CA 1.111 53.147 52.037 -0.003 0.000 0.616 97 A CB -0.457 18.537 19.000 -0.011 0.000 0.823 97 A HN 0.187 nan 8.150 nan 0.000 0.442 98 L N -0.785 120.436 121.223 -0.003 0.000 2.217 98 L HA -0.201 4.139 4.340 0.000 0.000 0.211 98 L C 2.795 179.663 176.870 -0.003 0.000 1.107 98 L CA 1.093 55.931 54.840 -0.003 0.000 0.783 98 L CB -0.607 41.450 42.059 -0.002 0.000 0.919 98 L HN 0.493 nan 8.230 nan 0.000 0.442 99 Q N 0.142 119.940 119.800 -0.002 0.000 2.050 99 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 99 Q C 2.140 178.140 176.000 0.000 0.000 0.980 99 Q CA 1.750 57.552 55.803 -0.001 0.000 0.840 99 Q CB -0.180 28.558 28.738 -0.000 0.000 0.898 99 Q HN 0.548 nan 8.270 nan 0.000 0.424 100 A N 0.504 123.324 122.820 0.002 0.000 2.308 100 A HA 0.041 4.361 4.320 0.000 0.000 0.217 100 A C 2.025 179.610 177.584 0.001 0.000 1.216 100 A CA 0.488 52.526 52.037 0.003 0.000 0.864 100 A CB -0.070 18.933 19.000 0.006 0.000 0.902 100 A HN 0.354 nan 8.150 nan 0.000 0.499 101 S N -1.209 114.490 115.700 -0.002 0.000 2.400 101 S HA 0.168 4.638 4.470 0.000 0.000 0.232 101 S C 1.621 176.220 174.600 -0.003 0.000 1.025 101 S CA 1.924 60.121 58.200 -0.005 0.000 0.993 101 S CB -0.296 62.899 63.200 -0.008 0.000 0.808 101 S HN 1.658 nan 8.310 nan 0.000 0.478 102 G N 0.702 109.501 108.800 -0.001 0.000 2.905 102 G HA2 -0.089 3.871 3.960 0.000 0.000 0.196 102 G HA3 -0.089 3.871 3.960 0.000 0.000 0.196 102 G C -0.043 174.858 174.900 0.002 0.000 1.044 102 G CA -0.282 44.819 45.100 0.001 0.000 0.778 102 G HN 0.475 nan 8.290 nan 0.000 0.474 103 L N 2.312 123.536 121.223 0.002 0.000 2.485 103 L HA 0.351 4.691 4.340 0.000 0.000 0.275 103 L C 1.016 177.886 176.870 0.000 0.000 1.207 103 L CA -0.091 54.750 54.840 0.002 0.000 0.855 103 L CB 0.614 42.674 42.059 0.001 0.000 1.114 103 L HN 0.473 nan 8.230 nan 0.000 0.485 104 Q N 2.062 121.862 119.800 0.000 0.000 2.314 104 Q HA 0.236 4.576 4.340 0.000 0.000 0.258 104 Q C -1.044 174.953 176.000 -0.005 0.000 0.954 104 Q CA -0.628 55.174 55.803 -0.002 0.000 0.890 104 Q CB 1.449 30.186 28.738 -0.001 0.000 1.210 104 Q HN 0.486 nan 8.270 nan 0.000 0.410 105 V N 6.476 126.386 119.914 -0.007 0.000 2.372 105 V HA 0.030 4.150 4.120 0.000 0.000 0.261 105 V C 1.013 177.100 176.094 -0.012 0.000 1.055 105 V CA -0.370 61.923 62.300 -0.011 0.000 0.930 105 V CB 0.679 32.496 31.823 -0.010 0.000 1.031 105 V HN 0.822 nan 8.190 nan 0.000 0.479 106 K N 3.121 123.511 120.400 -0.016 0.000 1.963 106 K HA -0.003 4.317 4.320 0.000 0.000 0.216 106 K C 0.841 177.430 176.600 -0.018 0.000 1.045 106 K CA 1.370 57.647 56.287 -0.016 0.000 0.954 106 K CB -0.071 32.417 32.500 -0.020 0.000 0.732 106 K HN 0.799 nan 8.250 nan 0.000 0.442 107 S N -0.364 115.321 115.700 -0.025 0.000 2.536 107 S HA 0.554 5.024 4.470 0.000 0.000 0.271 107 S C -0.284 174.296 174.600 -0.032 0.000 1.134 107 S CA -1.023 57.162 58.200 -0.025 0.000 0.897 107 S CB 1.580 64.766 63.200 -0.023 0.000 1.094 107 S HN 0.132 nan 8.310 nan 0.000 0.473 108 I N 2.136 122.691 120.570 -0.025 0.000 2.353 108 I HA 0.684 4.854 4.170 0.000 0.000 0.293 108 I C -0.844 175.259 176.117 -0.023 0.000 0.992 108 I CA -0.938 60.346 61.300 -0.026 0.000 1.268 108 I CB 1.562 39.553 38.000 -0.016 0.000 1.387 108 I HN 0.439 nan 8.210 nan 0.000 0.478 109 V N 4.523 124.419 119.914 -0.029 0.000 2.891 109 V HA 0.247 4.367 4.120 0.000 0.000 0.304 109 V C -0.956 175.131 176.094 -0.011 0.000 1.171 109 V CA -0.721 61.567 62.300 -0.020 0.000 0.943 109 V CB 2.547 34.353 31.823 -0.027 0.000 1.037 109 V HN 0.721 nan 8.190 nan 0.000 0.427 110 D N 2.398 122.800 120.400 0.005 0.000 2.193 110 D HA 0.360 5.000 4.640 0.000 0.000 0.244 110 D C -0.508 175.810 176.300 0.031 0.000 1.064 110 D CA -0.010 54.002 54.000 0.020 0.000 0.845 110 D CB 2.216 43.029 40.800 0.022 0.000 1.148 110 D HN 0.747 nan 8.370 nan 0.000 0.464 111 D N 2.069 122.498 120.400 0.048 0.000 2.673 111 D HA 0.083 4.723 4.640 0.000 0.000 0.278 111 D C -0.626 175.715 176.300 0.069 0.000 1.393 111 D CA -0.246 53.789 54.000 0.058 0.000 0.805 111 D CB 0.333 41.175 40.800 0.070 0.000 1.110 111 D HN 0.162 nan 8.370 nan 0.000 0.476 112 T N 3.342 117.936 114.554 0.067 0.000 2.866 112 T HA 0.080 4.430 4.350 0.000 0.000 0.293 112 T C -2.179 172.560 174.700 0.065 0.000 1.005 112 T CA -0.481 61.661 62.100 0.071 0.000 1.162 112 T CB 0.788 69.693 68.868 0.060 0.000 0.968 112 T HN 0.229 nan 8.240 nan 0.000 0.530 113 P HA 0.253 nan 4.420 nan 0.000 0.271 113 P C -0.880 176.450 177.300 0.051 0.000 1.226 113 P CA -0.252 62.874 63.100 0.044 0.000 0.765 113 P CB 0.791 32.510 31.700 0.031 0.000 0.835 114 V N 5.768 125.720 119.914 0.062 0.000 2.488 114 V HA 0.365 4.485 4.120 0.000 0.000 0.293 114 V C -2.601 173.568 176.094 0.126 0.000 1.027 114 V CA -2.281 60.076 62.300 0.095 0.000 0.862 114 V CB 1.615 33.510 31.823 0.120 0.000 1.008 114 V HN 0.391 nan 8.190 nan 0.000 0.428 115 P HA 0.312 nan 4.420 nan 0.000 0.268 115 P C -0.505 176.936 177.300 0.235 0.000 1.204 115 P CA -0.009 63.138 63.100 0.078 0.000 0.768 115 P CB 0.264 31.988 31.700 0.040 0.000 0.842 116 H N 2.559 121.631 119.070 0.004 0.000 2.770 116 H HA 0.177 4.733 4.556 0.000 0.000 0.315 116 H C -0.181 175.149 175.328 0.004 0.000 1.127 116 H CA -0.371 55.680 56.048 0.005 0.000 1.155 116 H CB -1.277 28.488 29.762 0.005 0.000 1.397 116 H HN 0.363 nan 8.280 nan 0.000 0.538 117 N N -0.067 118.704 118.700 0.119 0.000 2.696 117 N HA -0.102 4.638 4.740 0.000 0.000 0.271 117 N C 0.689 176.223 175.510 0.041 0.000 1.214 117 N CA 0.711 53.798 53.050 0.062 0.000 0.648 117 N CB -0.870 37.647 38.487 0.050 0.000 0.936 117 N HN 0.633 nan 8.380 nan 0.000 0.554 118 G N -0.362 108.453 108.800 0.025 0.000 2.478 118 G HA2 0.215 4.175 3.960 0.000 0.000 0.211 118 G HA3 0.215 4.175 3.960 0.000 0.000 0.211 118 G C 0.287 175.187 174.900 0.000 0.000 1.726 118 G CA 0.413 45.518 45.100 0.008 0.000 0.725 118 G HN 0.529 nan 8.290 nan 0.000 0.654 119 C N 1.368 120.662 119.300 -0.009 0.000 2.388 119 C HA 0.606 5.066 4.460 0.000 0.000 0.362 119 C C 0.868 175.851 174.990 -0.012 0.000 1.266 119 C CA -0.874 58.136 59.018 -0.014 0.000 2.028 119 C CB 0.566 28.290 27.740 -0.026 0.000 2.440 119 C HN 0.521 nan 8.230 nan 0.000 0.547 120 R N 4.326 124.821 120.500 -0.008 0.000 2.457 120 R HA 0.107 4.447 4.340 0.000 0.000 0.335 120 R C -1.497 174.798 176.300 -0.008 0.000 1.003 120 R CA -0.564 55.535 56.100 -0.001 0.000 1.003 120 R CB 0.176 30.478 30.300 0.004 0.000 0.950 120 R HN 0.628 nan 8.270 nan 0.000 0.428 121 P HA -0.068 nan 4.420 nan 0.000 0.272 121 P C -1.091 176.214 177.300 0.009 0.000 1.243 121 P CA 0.071 63.154 63.100 -0.028 0.000 0.803 121 P CB 0.484 32.187 31.700 0.005 0.000 0.974 122 K N 0.026 120.434 120.400 0.014 0.000 2.087 122 K HA 0.217 4.537 4.320 0.000 0.000 0.255 122 K C 1.264 177.950 176.600 0.143 0.000 0.988 122 K CA -0.935 55.392 56.287 0.066 0.000 0.915 122 K CB 1.310 33.843 32.500 0.054 0.000 1.043 122 K HN 0.281 nan 8.250 nan 0.000 0.457 123 K N 1.383 121.841 120.400 0.096 0.000 2.031 123 K HA -0.342 3.978 4.320 0.000 0.000 0.228 123 K C 1.782 178.447 176.600 0.109 0.000 1.050 123 K CA 2.314 58.649 56.287 0.080 0.000 0.980 123 K CB -0.190 32.339 32.500 0.050 0.000 0.738 123 K HN 0.691 nan 8.250 nan 0.000 0.451 124 K N -0.533 119.949 120.400 0.136 0.000 2.227 124 K HA -0.213 4.107 4.320 0.000 0.000 0.208 124 K C 1.654 178.211 176.600 -0.071 0.000 1.045 124 K CA 2.114 58.441 56.287 0.066 0.000 0.931 124 K CB -0.195 32.428 32.500 0.205 0.000 0.721 124 K HN 0.304 nan 8.250 nan 0.000 0.469 125 F N -0.448 119.485 119.950 -0.028 0.000 2.728 125 F HA 0.209 4.736 4.527 0.000 0.000 0.314 125 F C 1.609 177.396 175.800 -0.021 0.000 1.094 125 F CA -0.425 57.556 58.000 -0.031 0.000 1.217 125 F CB 0.114 39.099 39.000 -0.025 0.000 1.056 125 F HN -0.177 nan 8.300 nan 0.000 0.577 126 R N 0.428 121.015 120.500 0.146 0.000 2.234 126 R HA 0.032 4.372 4.340 0.000 0.000 0.102 126 R C 0.490 176.814 176.300 0.039 0.000 0.560 126 R CA -0.254 55.894 56.100 0.080 0.000 1.847 126 R CB -0.276 30.058 30.300 0.057 0.000 0.534 126 R HN -0.249 nan 8.270 nan 0.000 0.684 127 K N -0.042 120.372 120.400 0.023 0.000 3.257 127 K HA -0.215 4.105 4.320 0.000 0.000 0.270 127 K C -0.551 176.052 176.600 0.006 0.000 0.984 127 K CA 0.879 57.171 56.287 0.007 0.000 0.739 127 K CB -1.297 31.199 32.500 -0.007 0.000 1.351 127 K HN 0.679 nan 8.250 nan 0.000 0.463 128 A N -0.349 122.479 122.820 0.015 0.000 2.970 128 A HA 0.730 5.050 4.320 0.000 0.000 0.197 128 A C 0.351 177.942 177.584 0.012 0.000 1.411 128 A CA 1.132 53.178 52.037 0.014 0.000 1.518 128 A CB -0.114 18.901 19.000 0.025 0.000 1.658 128 A HN 1.177 nan 8.150 nan 0.000 0.539 129 S N 0.000 115.709 115.700 0.016 0.000 2.498 129 S HA 0.000 4.470 4.470 0.000 0.000 0.327 129 S CA 0.000 58.208 58.200 0.013 0.000 1.107 129 S CB 0.000 63.207 63.200 0.012 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517