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 1vox_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 0.000 176.656 176.600 0.094 0.000 0.988 11 K CA 0.000 56.378 56.287 0.152 0.000 0.838 11 K CB 0.000 32.559 32.500 0.099 0.000 1.064 12 R N 0.919 121.480 120.500 0.102 0.000 2.009 12 R HA 0.141 4.481 4.340 0.000 0.000 0.206 12 R C -0.084 176.259 176.300 0.071 0.000 1.356 12 R CA 0.180 56.318 56.100 0.063 0.000 1.088 12 R CB 0.208 30.531 30.300 0.038 0.000 0.959 12 R HN -0.048 nan 8.270 nan 0.000 0.469 13 Q N -0.218 119.639 119.800 0.096 0.000 2.494 13 Q HA -0.137 4.203 4.340 0.000 0.000 0.272 13 Q C 1.026 177.057 176.000 0.051 0.000 1.145 13 Q CA 0.749 56.600 55.803 0.080 0.000 0.943 13 Q CB -2.492 26.285 28.738 0.066 0.000 1.338 13 Q HN 0.300 nan 8.270 nan 0.000 0.492 14 V N -1.491 118.451 119.914 0.045 0.000 2.809 14 V HA -0.099 4.021 4.120 0.000 0.000 0.256 14 V C 2.042 178.154 176.094 0.030 0.000 1.080 14 V CA 2.108 64.427 62.300 0.033 0.000 1.102 14 V CB -0.678 31.163 31.823 0.029 0.000 0.705 14 V HN 0.726 nan 8.190 nan 0.000 0.475 15 A N 0.152 122.993 122.820 0.035 0.000 1.691 15 A HA -0.317 4.003 4.320 0.000 0.000 0.227 15 A C 1.401 178.999 177.584 0.024 0.000 0.423 15 A CA 1.654 53.709 52.037 0.030 0.000 1.102 15 A CB -2.232 16.782 19.000 0.024 0.000 1.455 15 A HN 1.352 nan 8.150 nan 0.000 0.714 16 S N 0.887 116.600 115.700 0.021 0.000 3.530 16 S HA 0.559 5.029 4.470 0.000 0.000 0.279 16 S C 0.449 175.061 174.600 0.020 0.000 1.280 16 S CA 0.577 58.788 58.200 0.018 0.000 0.946 16 S CB -0.135 63.074 63.200 0.014 0.000 1.501 16 S HN 1.895 nan 8.310 nan 0.000 0.498 17 G N 2.166 110.980 108.800 0.023 0.000 2.932 17 G HA2 0.714 4.674 3.960 0.000 0.000 0.283 17 G HA3 0.714 4.674 3.960 0.000 0.000 0.283 17 G C -0.334 174.583 174.900 0.027 0.000 1.336 17 G CA -1.305 43.812 45.100 0.029 0.000 1.056 17 G HN 0.581 nan 8.290 nan 0.000 0.522 18 R N -1.567 118.958 120.500 0.041 0.000 3.173 18 R HA 0.817 5.157 4.340 0.000 0.000 0.225 18 R C -0.974 175.362 176.300 0.060 0.000 1.587 18 R CA -0.632 55.486 56.100 0.030 0.000 1.033 18 R CB 1.644 31.951 30.300 0.012 0.000 1.804 18 R HN 0.778 nan 8.270 nan 0.000 0.526 19 A N 0.570 123.421 122.820 0.052 0.000 2.512 19 A HA 0.277 4.597 4.320 0.000 0.000 0.290 19 A C -1.736 175.903 177.584 0.092 0.000 1.041 19 A CA -0.663 51.437 52.037 0.105 0.000 0.911 19 A CB 0.293 19.331 19.000 0.063 0.000 1.407 19 A HN 0.644 nan 8.150 nan 0.000 0.398 20 Y N 3.377 123.682 120.300 0.008 0.000 2.758 20 Y HA 0.194 4.744 4.550 0.000 0.000 0.351 20 Y C 1.038 176.955 175.900 0.028 0.000 1.214 20 Y CA -0.056 58.046 58.100 0.002 0.000 1.983 20 Y CB -0.887 37.553 38.460 -0.034 0.000 2.062 20 Y HN 0.537 nan 8.280 nan 0.000 0.416 21 I N 1.010 121.652 120.570 0.119 0.000 3.094 21 I HA -0.083 4.087 4.170 0.000 0.000 0.291 21 I C 0.554 176.808 176.117 0.228 0.000 1.250 21 I CA 0.842 62.222 61.300 0.134 0.000 1.401 21 I CB 0.261 38.308 38.000 0.078 0.000 1.343 21 I HN 0.443 nan 8.210 nan 0.000 0.599 22 H N 1.732 120.838 119.070 0.060 0.000 2.928 22 H HA 0.858 5.414 4.556 0.000 0.000 0.285 22 H C -1.473 173.884 175.328 0.049 0.000 1.438 22 H CA -0.360 55.721 56.048 0.056 0.000 1.176 22 H CB 1.828 31.629 29.762 0.065 0.000 1.864 22 H HN 0.727 nan 8.280 nan 0.000 0.567 23 A N 0.511 123.174 122.820 -0.262 0.000 2.590 23 A HA 0.595 4.915 4.320 0.000 0.000 0.296 23 A C -1.312 176.158 177.584 -0.190 0.000 1.050 23 A CA 0.151 52.103 52.037 -0.142 0.000 0.697 23 A CB 1.206 20.159 19.000 -0.078 0.000 1.277 23 A HN 0.795 nan 8.150 nan 0.000 0.411 24 S N -0.257 115.412 115.700 -0.053 0.000 2.625 24 S HA 0.582 5.052 4.470 0.000 0.000 0.271 24 S C 0.307 174.950 174.600 0.070 0.000 1.161 24 S CA -0.099 58.103 58.200 0.004 0.000 0.820 24 S CB 0.814 64.027 63.200 0.022 0.000 1.137 24 S HN 1.641 nan 8.310 nan 0.000 0.470 25 Y N 3.585 123.885 120.300 -0.000 0.000 2.118 25 Y HA -0.106 4.444 4.550 0.000 0.000 0.260 25 Y C 1.839 177.755 175.900 0.026 0.000 1.087 25 Y CA 2.953 61.062 58.100 0.014 0.000 1.075 25 Y CB -1.311 37.159 38.460 0.016 0.000 0.995 25 Y HN 0.852 nan 8.280 nan 0.000 0.475 26 N N 0.496 119.005 118.700 -0.319 0.000 2.036 26 N HA -0.215 4.525 4.740 0.000 0.000 0.199 26 N C 0.519 175.917 175.510 -0.188 0.000 1.036 26 N CA 1.940 54.781 53.050 -0.349 0.000 0.870 26 N CB -0.449 37.990 38.487 -0.080 0.000 1.055 26 N HN 0.408 nan 8.380 nan 0.000 0.436 27 N N -2.090 116.573 118.700 -0.062 0.000 3.283 27 N HA 0.527 5.267 4.740 0.000 0.000 0.338 27 N C -1.717 173.804 175.510 0.019 0.000 1.517 27 N CA -0.524 52.522 53.050 -0.006 0.000 0.733 27 N CB 1.633 40.138 38.487 0.029 0.000 1.797 27 N HN -0.018 nan 8.380 nan 0.000 0.637 28 T N 0.430 115.014 114.554 0.049 0.000 2.942 28 T HA 0.500 4.850 4.350 0.000 0.000 0.327 28 T C -1.419 173.339 174.700 0.098 0.000 1.360 28 T CA -0.451 61.686 62.100 0.062 0.000 1.055 28 T CB 0.839 69.735 68.868 0.046 0.000 1.261 28 T HN 0.467 nan 8.240 nan 0.000 0.485 29 I N 2.380 123.028 120.570 0.130 0.000 2.548 29 I HA 0.614 4.784 4.170 0.000 0.000 0.287 29 I C -1.266 174.949 176.117 0.164 0.000 1.103 29 I CA -0.811 60.579 61.300 0.149 0.000 1.049 29 I CB 1.158 39.236 38.000 0.131 0.000 1.232 29 I HN 0.407 nan 8.210 nan 0.000 0.429 30 V N 5.837 125.840 119.914 0.148 0.000 2.509 30 V HA 0.467 4.587 4.120 0.000 0.000 0.284 30 V C 0.261 176.438 176.094 0.138 0.000 1.047 30 V CA -0.175 62.207 62.300 0.137 0.000 0.952 30 V CB 1.523 33.407 31.823 0.102 0.000 0.988 30 V HN 0.766 nan 8.190 nan 0.000 0.469 31 T N 5.682 120.317 114.554 0.135 0.000 2.823 31 T HA 0.631 4.981 4.350 0.000 0.000 0.279 31 T C -0.521 174.262 174.700 0.139 0.000 0.998 31 T CA -0.343 61.829 62.100 0.121 0.000 0.994 31 T CB 1.250 70.176 68.868 0.096 0.000 0.960 31 T HN 0.338 nan 8.240 nan 0.000 0.448 32 I N 4.001 124.633 120.570 0.104 0.000 2.466 32 I HA 0.335 4.505 4.170 0.000 0.000 0.279 32 I C 0.765 176.926 176.117 0.073 0.000 1.033 32 I CA -0.656 60.702 61.300 0.095 0.000 1.123 32 I CB 0.541 38.576 38.000 0.060 0.000 1.237 32 I HN 0.799 nan 8.210 nan 0.000 0.460 33 T N 1.882 116.509 114.554 0.122 0.000 2.804 33 T HA 0.608 4.958 4.350 0.000 0.000 0.272 33 T C -0.251 174.499 174.700 0.083 0.000 0.986 33 T CA -0.661 61.481 62.100 0.070 0.000 0.999 33 T CB 2.262 71.140 68.868 0.017 0.000 1.307 33 T HN 0.491 nan 8.240 nan 0.000 0.586 34 D N -0.479 119.955 120.400 0.057 0.000 2.437 34 D HA 0.336 4.976 4.640 0.000 0.000 0.259 34 D C -2.040 174.308 176.300 0.079 0.000 1.118 34 D CA -2.106 51.925 54.000 0.051 0.000 1.017 34 D CB 0.245 41.058 40.800 0.022 0.000 1.120 34 D HN 0.215 nan 8.370 nan 0.000 0.541 35 P HA -0.140 nan 4.420 nan 0.000 0.222 35 P C 0.204 177.545 177.300 0.068 0.000 1.139 35 P CA 1.633 64.766 63.100 0.056 0.000 0.790 35 P CB 0.090 31.811 31.700 0.035 0.000 0.757 36 D N -4.852 115.591 120.400 0.072 0.000 2.510 36 D HA 0.180 4.820 4.640 0.000 0.000 0.234 36 D C 1.334 177.677 176.300 0.071 0.000 1.178 36 D CA 0.658 54.700 54.000 0.070 0.000 0.816 36 D CB 0.113 40.935 40.800 0.036 0.000 1.143 36 D HN 0.175 nan 8.370 nan 0.000 0.526 37 G N 0.127 108.958 108.800 0.052 0.000 3.876 37 G HA2 -0.166 3.794 3.960 0.000 0.000 0.203 37 G HA3 -0.166 3.794 3.960 0.000 0.000 0.203 37 G C -0.384 174.418 174.900 -0.163 0.000 1.162 37 G CA -0.550 44.502 45.100 -0.079 0.000 0.903 37 G HN 0.178 nan 8.290 nan 0.000 0.390 38 N N 3.934 122.581 118.700 -0.088 0.000 2.414 38 N HA 0.338 5.078 4.740 0.000 0.000 0.268 38 N C -1.407 174.052 175.510 -0.085 0.000 1.286 38 N CA -0.215 52.782 53.050 -0.089 0.000 0.896 38 N CB 1.418 39.873 38.487 -0.054 0.000 1.093 38 N HN 0.336 nan 8.380 nan 0.000 0.480 39 P HA 0.049 nan 4.420 nan 0.000 0.321 39 P C 0.224 177.500 177.300 -0.039 0.000 1.338 39 P CA 0.360 63.417 63.100 -0.072 0.000 0.764 39 P CB 1.090 32.740 31.700 -0.083 0.000 1.641 40 I N -2.977 117.585 120.570 -0.013 0.000 2.926 40 I HA 0.082 4.252 4.170 0.000 0.000 0.288 40 I C 1.215 177.352 176.117 0.033 0.000 0.901 40 I CA 0.423 61.710 61.300 -0.021 0.000 2.327 40 I CB 0.246 38.222 38.000 -0.041 0.000 1.697 40 I HN 0.403 nan 8.210 nan 0.000 0.450 41 T N -2.004 112.601 114.554 0.086 0.000 2.538 41 T HA 0.433 4.783 4.350 0.000 0.000 0.216 41 T C -1.850 173.085 174.700 0.392 0.000 0.763 41 T CA -0.493 61.739 62.100 0.219 0.000 1.313 41 T CB 1.422 70.315 68.868 0.043 0.000 1.592 41 T HN 0.464 nan 8.240 nan 0.000 0.466 42 W N -0.478 120.810 121.300 -0.020 0.000 3.298 42 W HA 0.770 5.430 4.660 0.000 0.000 0.302 42 W C -1.557 174.959 176.519 -0.005 0.000 1.255 42 W CA -0.936 56.403 57.345 -0.010 0.000 1.196 42 W CB 0.495 29.950 29.460 -0.008 0.000 1.364 42 W HN 0.929 nan 8.180 nan 0.000 0.566 43 S N 0.939 116.689 115.700 0.083 0.000 2.638 43 S HA 0.850 5.320 4.470 0.000 0.000 0.274 43 S C -0.827 173.807 174.600 0.057 0.000 1.157 43 S CA 0.332 58.496 58.200 -0.059 0.000 0.826 43 S CB 1.538 64.696 63.200 -0.071 0.000 1.139 43 S HN 1.442 nan 8.310 nan 0.000 0.474 44 S N 0.469 116.172 115.700 0.005 0.000 2.683 44 S HA 0.636 5.106 4.470 0.000 0.000 0.269 44 S C 0.495 175.085 174.600 -0.017 0.000 1.165 44 S CA -0.096 58.127 58.200 0.038 0.000 0.840 44 S CB 0.601 63.871 63.200 0.116 0.000 1.169 44 S HN 1.261 nan 8.310 nan 0.000 0.490 45 G N -0.356 108.433 108.800 -0.018 0.000 2.724 45 G HA2 0.376 4.336 3.960 0.000 0.000 0.205 45 G HA3 0.376 4.336 3.960 0.000 0.000 0.205 45 G C 1.052 175.920 174.900 -0.054 0.000 1.112 45 G CA 0.361 45.408 45.100 -0.089 0.000 0.793 45 G HN 1.339 nan 8.290 nan 0.000 0.526 46 G N 1.013 109.849 108.800 0.060 0.000 3.234 46 G HA2 0.242 4.202 3.960 0.000 0.000 0.221 46 G HA3 0.242 4.202 3.960 0.000 0.000 0.221 46 G C 1.261 176.237 174.900 0.126 0.000 1.229 46 G CA 0.504 45.705 45.100 0.169 0.000 0.909 46 G HN 0.224 nan 8.290 nan 0.000 0.510 47 V N 1.155 121.107 119.914 0.063 0.000 2.220 47 V HA -0.114 4.006 4.120 0.000 0.000 0.242 47 V C 1.922 178.050 176.094 0.058 0.000 1.041 47 V CA 1.102 63.427 62.300 0.042 0.000 0.990 47 V CB -0.638 31.169 31.823 -0.026 0.000 0.634 47 V HN 0.345 nan 8.190 nan 0.000 0.452 48 I N 0.397 120.993 120.570 0.043 0.000 3.194 48 I HA 0.225 4.395 4.170 0.000 0.000 0.283 48 I C 1.419 177.601 176.117 0.109 0.000 1.199 48 I CA 0.436 61.770 61.300 0.057 0.000 1.328 48 I CB -0.294 37.729 38.000 0.039 0.000 1.404 48 I HN 0.395 nan 8.210 nan 0.000 0.618 49 G N 2.710 111.570 108.800 0.099 0.000 2.515 49 G HA2 -0.161 3.799 3.960 0.000 0.000 0.293 49 G HA3 -0.161 3.799 3.960 0.000 0.000 0.293 49 G C -0.527 174.496 174.900 0.204 0.000 0.686 49 G CA 0.600 45.768 45.100 0.113 0.000 1.463 49 G HN 0.585 nan 8.290 nan 0.000 0.310 50 Y N 0.635 120.951 120.300 0.026 0.000 2.681 50 Y HA 0.291 4.841 4.550 0.000 0.000 0.280 50 Y C 0.658 176.571 175.900 0.022 0.000 1.079 50 Y CA -0.780 57.337 58.100 0.029 0.000 1.292 50 Y CB 0.401 38.888 38.460 0.045 0.000 1.126 50 Y HN 0.458 nan 8.280 nan 0.000 0.553 51 K N -0.098 120.261 120.400 -0.067 0.000 2.868 51 K HA 0.221 4.541 4.320 0.000 0.000 0.197 51 K C 1.749 178.287 176.600 -0.103 0.000 1.543 51 K CA 0.426 56.684 56.287 -0.048 0.000 1.212 51 K CB 0.393 32.902 32.500 0.015 0.000 1.840 51 K HN 0.442 nan 8.250 nan 0.000 0.571 52 G N 1.172 109.914 108.800 -0.096 0.000 2.806 52 G HA2 -0.297 3.663 3.960 0.000 0.000 0.214 52 G HA3 -0.297 3.663 3.960 0.000 0.000 0.214 52 G C 1.487 176.319 174.900 -0.112 0.000 1.331 52 G CA 1.755 46.804 45.100 -0.084 0.000 0.807 52 G HN 0.321 nan 8.290 nan 0.000 0.644 53 S N -1.016 114.599 115.700 -0.142 0.000 2.497 53 S HA 0.079 4.549 4.470 0.000 0.000 0.221 53 S C 2.424 176.883 174.600 -0.235 0.000 1.037 53 S CA 0.281 58.396 58.200 -0.141 0.000 0.920 53 S CB -0.130 63.010 63.200 -0.100 0.000 0.800 53 S HN 0.265 nan 8.310 nan 0.000 0.505 54 R N 2.087 122.355 120.500 -0.387 0.000 2.094 54 R HA -0.064 4.276 4.340 0.000 0.000 0.239 54 R C 2.159 177.898 176.300 -0.935 0.000 1.137 54 R CA 1.606 57.228 56.100 -0.795 0.000 0.943 54 R CB -1.220 28.361 30.300 -1.199 0.000 0.850 54 R HN 0.448 nan 8.270 nan 0.000 0.433 55 K N 0.762 120.757 120.400 -0.676 0.000 2.442 55 K HA -0.099 4.221 4.320 0.000 0.000 0.200 55 K C 1.728 178.294 176.600 -0.057 0.000 1.045 55 K CA 1.273 57.459 56.287 -0.167 0.000 0.937 55 K CB -0.449 32.008 32.500 -0.072 0.000 0.757 55 K HN 0.336 nan 8.250 nan 0.000 0.474 56 G N 0.186 108.913 108.800 -0.121 0.000 2.615 56 G HA2 -0.164 3.796 3.960 0.000 0.000 0.213 56 G HA3 -0.164 3.796 3.960 0.000 0.000 0.213 56 G C 0.382 175.286 174.900 0.007 0.000 1.135 56 G CA 1.025 46.084 45.100 -0.067 0.000 0.772 56 G HN 0.428 nan 8.290 nan 0.000 0.542 57 T N -1.980 112.627 114.554 0.090 0.000 2.900 57 T HA 0.531 4.881 4.350 0.000 0.000 0.295 57 T C -1.757 173.072 174.700 0.215 0.000 1.044 57 T CA -1.661 60.530 62.100 0.151 0.000 0.995 57 T CB 2.685 71.649 68.868 0.161 0.000 1.072 57 T HN -0.139 nan 8.240 nan 0.000 0.473 58 P HA -0.131 nan 4.420 nan 0.000 0.227 58 P C 0.920 178.305 177.300 0.141 0.000 1.145 58 P CA 0.693 63.871 63.100 0.129 0.000 0.769 58 P CB -0.153 31.607 31.700 0.100 0.000 0.769 59 Y N 1.177 121.496 120.300 0.031 0.000 2.365 59 Y HA -0.193 4.357 4.550 0.000 0.000 0.287 59 Y C 2.645 178.414 175.900 -0.217 0.000 1.162 59 Y CA 1.036 59.086 58.100 -0.083 0.000 1.260 59 Y CB -1.096 37.316 38.460 -0.080 0.000 0.976 59 Y HN 0.027 nan 8.280 nan 0.000 0.548 60 A N -0.370 122.443 122.820 -0.012 0.000 1.855 60 A HA -0.068 4.252 4.320 0.000 0.000 0.215 60 A C 2.435 179.977 177.584 -0.071 0.000 1.191 60 A CA 1.665 53.662 52.037 -0.068 0.000 0.613 60 A CB -1.294 17.788 19.000 0.137 0.000 0.829 60 A HN 0.371 nan 8.150 nan 0.000 0.442 61 A N -0.866 121.941 122.820 -0.022 0.000 2.125 61 A HA -0.137 4.183 4.320 0.000 0.000 0.219 61 A C 2.072 179.608 177.584 -0.079 0.000 1.156 61 A CA 1.611 53.632 52.037 -0.027 0.000 0.671 61 A CB -0.489 18.512 19.000 0.002 0.000 0.794 61 A HN 0.727 nan 8.150 nan 0.000 0.459 62 Q N -0.404 119.306 119.800 -0.151 0.000 1.916 62 Q HA -0.013 4.327 4.340 0.000 0.000 0.203 62 Q C 0.947 176.811 176.000 -0.226 0.000 0.983 62 Q CA 0.974 56.634 55.803 -0.239 0.000 0.846 62 Q CB -0.232 28.212 28.738 -0.490 0.000 0.909 62 Q HN 0.548 nan 8.270 nan 0.000 0.427 63 L N 1.244 122.299 121.223 -0.280 0.000 2.511 63 L HA 0.109 4.449 4.340 0.000 0.000 0.239 63 L C 0.403 177.190 176.870 -0.138 0.000 1.400 63 L CA -0.020 54.695 54.840 -0.209 0.000 1.226 63 L CB -0.014 41.907 42.059 -0.231 0.000 1.475 63 L HN 0.370 nan 8.230 nan 0.000 0.428 64 A N 0.405 123.163 122.820 -0.102 0.000 2.127 64 A HA 0.348 4.668 4.320 0.000 0.000 0.204 64 A C 1.964 179.518 177.584 -0.049 0.000 1.243 64 A CA 0.727 52.728 52.037 -0.059 0.000 0.887 64 A CB 0.157 19.138 19.000 -0.031 0.000 0.933 64 A HN 0.554 nan 8.150 nan 0.000 0.479 65 A N -0.389 122.398 122.820 -0.055 0.000 2.115 65 A HA 0.360 4.680 4.320 0.000 0.000 0.211 65 A C 1.545 179.098 177.584 -0.052 0.000 1.169 65 A CA 0.264 52.276 52.037 -0.043 0.000 0.787 65 A CB -0.364 18.615 19.000 -0.036 0.000 0.858 65 A HN 0.345 nan 8.150 nan 0.000 0.474 66 L N -0.083 121.100 121.223 -0.068 0.000 2.711 66 L HA -0.023 4.317 4.340 0.000 0.000 0.242 66 L C 0.580 177.409 176.870 -0.068 0.000 1.153 66 L CA 0.395 55.195 54.840 -0.068 0.000 0.898 66 L CB -0.109 41.901 42.059 -0.083 0.000 1.044 66 L HN 0.294 nan 8.230 nan 0.000 0.437 67 D N -1.490 118.867 120.400 -0.072 0.000 2.318 67 D HA 0.121 4.761 4.640 0.000 0.000 0.294 67 D C 2.033 178.281 176.300 -0.086 0.000 1.091 67 D CA 0.710 54.658 54.000 -0.086 0.000 0.883 67 D CB 0.174 40.909 40.800 -0.108 0.000 1.545 67 D HN 0.089 nan 8.370 nan 0.000 0.513 68 A N 1.534 124.312 122.820 -0.069 0.000 1.898 68 A HA 0.066 4.386 4.320 0.000 0.000 0.216 68 A C 2.263 179.825 177.584 -0.035 0.000 1.181 68 A CA 2.085 54.090 52.037 -0.054 0.000 0.620 68 A CB -0.691 18.292 19.000 -0.027 0.000 0.819 68 A HN 0.187 nan 8.150 nan 0.000 0.442 69 A N 0.107 122.911 122.820 -0.028 0.000 2.032 69 A HA -0.229 4.091 4.320 0.000 0.000 0.221 69 A C 2.033 179.612 177.584 -0.009 0.000 1.165 69 A CA 1.988 54.017 52.037 -0.013 0.000 0.645 69 A CB -0.490 18.500 19.000 -0.016 0.000 0.807 69 A HN 0.614 nan 8.150 nan 0.000 0.453 70 K N -0.847 119.537 120.400 -0.026 0.000 2.032 70 K HA -0.141 4.179 4.320 0.000 0.000 0.209 70 K C 1.091 177.690 176.600 -0.002 0.000 1.048 70 K CA 1.669 57.943 56.287 -0.022 0.000 0.927 70 K CB -0.072 32.400 32.500 -0.047 0.000 0.712 70 K HN 0.247 nan 8.250 nan 0.000 0.441 71 K N -0.872 119.520 120.400 -0.015 0.000 3.122 71 K HA 0.274 4.594 4.320 0.000 0.000 0.193 71 K C -0.654 175.948 176.600 0.003 0.000 1.141 71 K CA -0.043 56.249 56.287 0.008 0.000 0.975 71 K CB 0.961 33.439 32.500 -0.036 0.000 1.173 71 K HN 0.164 nan 8.250 nan 0.000 0.546 72 A N 0.681 123.524 122.820 0.038 0.000 1.429 72 A HA 0.112 4.432 4.320 0.000 0.000 0.212 72 A C 0.474 178.099 177.584 0.069 0.000 1.863 72 A CA -0.291 51.764 52.037 0.030 0.000 1.494 72 A CB -0.071 18.932 19.000 0.006 0.000 1.413 72 A HN 0.293 nan 8.150 nan 0.000 0.338 73 M N 1.657 121.289 119.600 0.053 0.000 2.752 73 M HA 0.439 4.919 4.480 0.000 0.000 0.216 73 M C 1.118 177.457 176.300 0.064 0.000 1.261 73 M CA 0.669 55.999 55.300 0.050 0.000 1.020 73 M CB -0.741 31.873 32.600 0.024 0.000 1.686 73 M HN 0.596 nan 8.290 nan 0.000 0.447 74 A N -1.169 121.724 122.820 0.122 0.000 2.013 74 A HA 0.079 4.399 4.320 0.000 0.000 0.204 74 A C 0.503 178.143 177.584 0.092 0.000 1.262 74 A CA 0.217 52.317 52.037 0.104 0.000 0.800 74 A CB -0.020 19.066 19.000 0.143 0.000 0.909 74 A HN 0.441 nan 8.150 nan 0.000 0.472 75 Y N 1.400 121.698 120.300 -0.004 0.000 2.955 75 Y HA 0.422 4.972 4.550 0.000 0.000 0.386 75 Y C 1.338 177.239 175.900 0.001 0.000 1.069 75 Y CA -0.487 57.613 58.100 -0.001 0.000 1.764 75 Y CB -0.628 37.833 38.460 0.002 0.000 1.646 75 Y HN 0.399 nan 8.280 nan 0.000 0.486 76 G N 2.038 110.896 108.800 0.097 0.000 2.342 76 G HA2 -0.226 3.734 3.960 0.000 0.000 0.267 76 G HA3 -0.226 3.734 3.960 0.000 0.000 0.267 76 G C -0.447 174.493 174.900 0.066 0.000 0.922 76 G CA -0.202 44.935 45.100 0.061 0.000 1.342 76 G HN 0.172 nan 8.290 nan 0.000 0.430 77 M N 1.136 120.770 119.600 0.057 0.000 2.073 77 M HA 0.279 4.759 4.480 0.000 0.000 0.261 77 M C 0.458 176.776 176.300 0.030 0.000 0.928 77 M CA -0.234 55.093 55.300 0.045 0.000 1.006 77 M CB 1.505 34.135 32.600 0.050 0.000 1.893 77 M HN 0.482 nan 8.290 nan 0.000 0.440 78 Q N 0.236 120.049 119.800 0.022 0.000 2.139 78 Q HA 0.258 4.598 4.340 0.000 0.000 0.219 78 Q C 0.018 176.025 176.000 0.012 0.000 0.805 78 Q CA -0.127 55.685 55.803 0.015 0.000 1.024 78 Q CB 1.540 30.285 28.738 0.011 0.000 1.163 78 Q HN 0.550 nan 8.270 nan 0.000 0.485 79 S N 0.680 116.389 115.700 0.015 0.000 2.775 79 S HA 0.493 4.963 4.470 0.000 0.000 0.277 79 S C -1.081 173.527 174.600 0.013 0.000 1.156 79 S CA -0.422 57.785 58.200 0.012 0.000 1.081 79 S CB 0.913 64.120 63.200 0.011 0.000 1.054 79 S HN 0.003 nan 8.310 nan 0.000 0.482 80 V N 4.010 123.930 119.914 0.011 0.000 2.735 80 V HA 0.462 4.582 4.120 0.000 0.000 0.310 80 V C -0.005 176.091 176.094 0.004 0.000 1.061 80 V CA -1.022 61.285 62.300 0.012 0.000 0.913 80 V CB 1.969 33.802 31.823 0.016 0.000 1.005 80 V HN 0.928 nan 8.190 nan 0.000 0.428 81 D N 2.824 123.224 120.400 -0.002 0.000 2.368 81 D HA 0.368 5.008 4.640 0.000 0.000 0.240 81 D C -0.776 175.512 176.300 -0.019 0.000 1.169 81 D CA 0.228 54.218 54.000 -0.016 0.000 0.906 81 D CB 1.364 42.144 40.800 -0.034 0.000 1.187 81 D HN 0.282 nan 8.370 nan 0.000 0.435 82 V N 3.675 123.575 119.914 -0.024 0.000 2.569 82 V HA 0.442 4.562 4.120 0.000 0.000 0.301 82 V C -0.229 175.849 176.094 -0.027 0.000 1.044 82 V CA -0.636 61.652 62.300 -0.019 0.000 0.874 82 V CB 1.102 32.920 31.823 -0.008 0.000 1.002 82 V HN 0.534 nan 8.190 nan 0.000 0.424 83 I N 4.084 124.636 120.570 -0.030 0.000 2.802 83 I HA 0.535 4.705 4.170 0.000 0.000 0.298 83 I C -0.768 175.346 176.117 -0.005 0.000 1.176 83 I CA -1.172 60.110 61.300 -0.030 0.000 1.025 83 I CB 2.647 40.606 38.000 -0.068 0.000 1.243 83 I HN 0.253 nan 8.210 nan 0.000 0.424 84 V N 4.998 124.915 119.914 0.005 0.000 2.407 84 V HA 0.516 4.636 4.120 0.000 0.000 0.278 84 V C 0.079 176.195 176.094 0.036 0.000 1.037 84 V CA -0.466 61.846 62.300 0.020 0.000 0.900 84 V CB 1.100 32.930 31.823 0.012 0.000 0.983 84 V HN 0.647 nan 8.190 nan 0.000 0.459 85 R N 2.524 123.062 120.500 0.064 0.000 2.686 85 R HA 0.648 4.988 4.340 0.000 0.000 0.283 85 R C 0.242 176.501 176.300 -0.069 0.000 0.978 85 R CA 0.101 56.264 56.100 0.104 0.000 0.897 85 R CB 2.113 32.631 30.300 0.364 0.000 1.192 85 R HN 1.122 nan 8.270 nan 0.000 0.457 86 G N 1.204 109.912 108.800 -0.152 0.000 2.901 86 G HA2 -0.250 3.710 3.960 0.000 0.000 0.654 86 G HA3 -0.250 3.710 3.960 0.000 0.000 0.654 86 G C -0.708 174.117 174.900 -0.125 0.000 1.550 86 G CA -0.608 44.330 45.100 -0.270 0.000 0.978 86 G HN 0.471 nan 8.290 nan 0.000 0.566 87 T N 2.131 116.639 114.554 -0.076 0.000 2.781 87 T HA 0.621 4.971 4.350 0.000 0.000 0.305 87 T C 0.939 175.646 174.700 0.012 0.000 1.001 87 T CA 0.480 62.573 62.100 -0.011 0.000 0.950 87 T CB 1.256 70.135 68.868 0.019 0.000 0.955 87 T HN 1.275 nan 8.240 nan 0.000 0.471 88 G N 1.056 109.863 108.800 0.012 0.000 2.437 88 G HA2 0.539 4.499 3.960 0.000 0.000 0.319 88 G HA3 0.539 4.499 3.960 0.000 0.000 0.319 88 G C 1.064 175.998 174.900 0.058 0.000 1.158 88 G CA -0.564 44.553 45.100 0.028 0.000 0.899 88 G HN 0.727 nan 8.290 nan 0.000 0.502 89 A N -0.210 122.633 122.820 0.038 0.000 2.084 89 A HA 0.331 4.651 4.320 0.000 0.000 0.221 89 A C 1.509 179.123 177.584 0.051 0.000 1.161 89 A CA 1.832 53.885 52.037 0.028 0.000 0.653 89 A CB -0.244 18.702 19.000 -0.089 0.000 0.802 89 A HN 2.019 nan 8.150 nan 0.000 0.457 90 G N -0.876 107.951 108.800 0.046 0.000 3.876 90 G HA2 0.329 4.289 3.960 0.000 0.000 0.249 90 G HA3 0.329 4.289 3.960 0.000 0.000 0.249 90 G C 0.311 175.233 174.900 0.037 0.000 3.894 90 G CA 0.090 45.220 45.100 0.050 0.000 0.527 90 G HN 0.317 nan 8.290 nan 0.000 0.244 91 R N 0.723 121.240 120.500 0.030 0.000 2.285 91 R HA -0.033 4.307 4.340 0.000 0.000 0.213 91 R C 1.109 177.419 176.300 0.017 0.000 1.068 91 R CA 1.203 57.315 56.100 0.020 0.000 1.004 91 R CB -0.219 30.092 30.300 0.018 0.000 0.873 91 R HN 0.606 nan 8.270 nan 0.000 0.467 92 E N 1.144 121.358 120.200 0.024 0.000 2.065 92 E HA -0.222 4.128 4.350 0.000 0.000 0.201 92 E C 2.023 178.631 176.600 0.013 0.000 1.016 92 E CA 1.510 57.923 56.400 0.023 0.000 0.818 92 E CB -0.049 29.672 29.700 0.035 0.000 0.749 92 E HN 0.390 nan 8.360 nan 0.000 0.453 93 Q N -0.159 119.648 119.800 0.012 0.000 2.119 93 Q HA -0.068 4.272 4.340 0.000 0.000 0.201 93 Q C 2.206 178.182 176.000 -0.040 0.000 0.972 93 Q CA 1.178 56.968 55.803 -0.022 0.000 0.847 93 Q CB -0.273 28.441 28.738 -0.040 0.000 0.903 93 Q HN 0.278 nan 8.270 nan 0.000 0.433 94 A N 0.886 123.693 122.820 -0.023 0.000 2.024 94 A HA -0.150 4.170 4.320 0.000 0.000 0.220 94 A C 2.099 179.674 177.584 -0.016 0.000 1.164 94 A CA 0.894 52.918 52.037 -0.021 0.000 0.643 94 A CB -0.667 18.332 19.000 -0.002 0.000 0.806 94 A HN 0.332 nan 8.150 nan 0.000 0.451 95 I N -0.956 119.608 120.570 -0.010 0.000 2.286 95 I HA -0.260 3.910 4.170 0.000 0.000 0.248 95 I C 2.570 178.679 176.117 -0.015 0.000 1.115 95 I CA 1.124 62.419 61.300 -0.007 0.000 1.392 95 I CB -0.380 37.620 38.000 -0.001 0.000 1.065 95 I HN 0.285 nan 8.210 nan 0.000 0.418 96 R N 0.968 121.453 120.500 -0.024 0.000 2.211 96 R HA -0.132 4.208 4.340 0.000 0.000 0.240 96 R C 2.000 178.280 176.300 -0.033 0.000 1.144 96 R CA 1.264 57.345 56.100 -0.031 0.000 0.992 96 R CB -0.382 29.889 30.300 -0.050 0.000 0.869 96 R HN 0.358 nan 8.270 nan 0.000 0.462 97 A N 0.936 123.735 122.820 -0.034 0.000 2.261 97 A HA 0.055 4.375 4.320 0.000 0.000 0.208 97 A C 1.264 178.838 177.584 -0.017 0.000 1.223 97 A CA 0.173 52.192 52.037 -0.030 0.000 0.833 97 A CB -0.248 18.735 19.000 -0.029 0.000 0.830 97 A HN 0.128 nan 8.150 nan 0.000 0.483 98 L N -1.303 119.911 121.223 -0.014 0.000 2.498 98 L HA -0.081 4.259 4.340 0.000 0.000 0.159 98 L C 2.186 179.051 176.870 -0.009 0.000 0.961 98 L CA 0.260 55.095 54.840 -0.009 0.000 1.333 98 L CB -0.150 41.905 42.059 -0.007 0.000 1.855 98 L HN 0.348 nan 8.230 nan 0.000 0.451 99 Q N -0.235 119.561 119.800 -0.006 0.000 2.376 99 Q HA -0.178 4.162 4.340 0.000 0.000 0.211 99 Q C 1.773 177.768 176.000 -0.008 0.000 0.986 99 Q CA 1.269 57.068 55.803 -0.006 0.000 0.886 99 Q CB -0.336 28.399 28.738 -0.004 0.000 0.927 99 Q HN 0.646 nan 8.270 nan 0.000 0.457 100 A N 0.568 123.381 122.820 -0.011 0.000 2.186 100 A HA -0.136 4.184 4.320 0.000 0.000 0.219 100 A C 1.796 179.370 177.584 -0.016 0.000 1.159 100 A CA 1.460 53.489 52.037 -0.014 0.000 0.680 100 A CB -0.192 18.797 19.000 -0.017 0.000 0.787 100 A HN 0.377 nan 8.150 nan 0.000 0.467 101 S N -2.106 113.585 115.700 -0.015 0.000 2.578 101 S HA 0.454 4.924 4.470 0.000 0.000 0.231 101 S C 0.883 175.477 174.600 -0.010 0.000 0.994 101 S CA 0.416 58.607 58.200 -0.016 0.000 0.956 101 S CB -0.178 63.010 63.200 -0.019 0.000 0.870 101 S HN 1.851 nan 8.310 nan 0.000 0.494 102 G N 1.451 110.247 108.800 -0.008 0.000 2.502 102 G HA2 -0.160 3.800 3.960 0.000 0.000 0.273 102 G HA3 -0.160 3.800 3.960 0.000 0.000 0.273 102 G C -0.319 174.581 174.900 -0.001 0.000 1.021 102 G CA 0.451 45.548 45.100 -0.004 0.000 1.333 102 G HN 0.492 nan 8.290 nan 0.000 0.508 103 L N -0.568 120.655 121.223 -0.001 0.000 3.136 103 L HA 0.831 5.171 4.340 0.000 0.000 0.225 103 L C 0.265 177.137 176.870 0.003 0.000 2.010 103 L CA -0.966 53.875 54.840 0.002 0.000 2.244 103 L CB 1.067 43.127 42.059 0.002 0.000 2.217 103 L HN 0.501 nan 8.230 nan 0.000 0.579 104 Q N 0.079 119.881 119.800 0.003 0.000 2.647 104 Q HA 0.518 4.858 4.340 0.000 0.000 0.283 104 Q C -2.255 173.746 176.000 0.001 0.000 0.943 104 Q CA -0.332 55.472 55.803 0.002 0.000 0.813 104 Q CB 2.986 31.726 28.738 0.004 0.000 1.477 104 Q HN 0.329 nan 8.270 nan 0.000 0.393 105 V N 1.594 121.508 119.914 -0.001 0.000 3.113 105 V HA 0.635 4.755 4.120 0.000 0.000 0.316 105 V C 0.251 176.343 176.094 -0.005 0.000 1.125 105 V CA -0.651 61.647 62.300 -0.003 0.000 1.026 105 V CB 1.899 33.720 31.823 -0.003 0.000 1.080 105 V HN 0.831 nan 8.190 nan 0.000 0.444 106 K N 0.436 120.831 120.400 -0.008 0.000 2.788 106 K HA 0.335 4.655 4.320 0.000 0.000 0.247 106 K C 0.654 177.247 176.600 -0.012 0.000 1.667 106 K CA 0.748 57.028 56.287 -0.011 0.000 0.923 106 K CB 0.816 33.306 32.500 -0.017 0.000 2.066 106 K HN 0.862 nan 8.250 nan 0.000 0.357 107 S N 0.339 116.029 115.700 -0.017 0.000 2.690 107 S HA 0.471 4.941 4.470 0.000 0.000 0.291 107 S C 1.227 175.820 174.600 -0.012 0.000 1.138 107 S CA -0.684 57.506 58.200 -0.016 0.000 1.013 107 S CB 1.107 64.293 63.200 -0.023 0.000 1.053 107 S HN 0.298 nan 8.310 nan 0.000 0.539 108 I N 0.566 121.130 120.570 -0.009 0.000 3.956 108 I HA 0.137 4.307 4.170 0.000 0.000 0.333 108 I C -0.269 175.845 176.117 -0.005 0.000 1.302 108 I CA -0.205 61.092 61.300 -0.005 0.000 1.122 108 I CB 0.079 38.077 38.000 -0.002 0.000 1.013 108 I HN 0.350 nan 8.210 nan 0.000 0.405 109 V N 2.760 122.669 119.914 -0.009 0.000 2.625 109 V HA -0.148 3.972 4.120 0.000 0.000 0.305 109 V C -0.123 175.969 176.094 -0.003 0.000 1.055 109 V CA 0.821 63.116 62.300 -0.008 0.000 1.209 109 V CB 0.033 31.846 31.823 -0.016 0.000 0.877 109 V HN 0.376 nan 8.190 nan 0.000 0.489 110 D N 3.408 123.810 120.400 0.003 0.000 2.402 110 D HA 0.514 5.154 4.640 0.000 0.000 0.252 110 D C -1.039 175.268 176.300 0.012 0.000 1.294 110 D CA -0.438 53.566 54.000 0.008 0.000 0.948 110 D CB 1.266 42.070 40.800 0.008 0.000 1.202 110 D HN 0.588 nan 8.370 nan 0.000 0.561 111 D N 1.012 121.421 120.400 0.016 0.000 2.566 111 D HA 0.755 5.395 4.640 0.000 0.000 0.254 111 D C -0.889 175.426 176.300 0.025 0.000 1.090 111 D CA -0.518 53.495 54.000 0.021 0.000 1.034 111 D CB 2.071 42.885 40.800 0.022 0.000 1.434 111 D HN 0.115 nan 8.370 nan 0.000 0.509 112 T N 0.917 115.486 114.554 0.025 0.000 3.435 112 T HA 0.431 4.781 4.350 0.000 0.000 0.344 112 T C -2.656 172.056 174.700 0.020 0.000 1.211 112 T CA -0.982 61.131 62.100 0.022 0.000 1.104 112 T CB 1.516 70.386 68.868 0.003 0.000 1.196 112 T HN 0.296 nan 8.240 nan 0.000 0.471 113 P HA 0.594 nan 4.420 nan 0.000 0.272 113 P C -1.139 176.148 177.300 -0.021 0.000 1.223 113 P CA -0.457 62.642 63.100 -0.002 0.000 0.784 113 P CB 1.118 32.831 31.700 0.022 0.000 0.923 114 V N 2.424 122.290 119.914 -0.081 0.000 2.950 114 V HA 0.339 4.459 4.120 0.000 0.000 0.295 114 V C -2.858 173.129 176.094 -0.179 0.000 1.297 114 V CA -1.536 60.720 62.300 -0.072 0.000 0.962 114 V CB 2.010 33.825 31.823 -0.014 0.000 1.081 114 V HN 0.490 nan 8.190 nan 0.000 0.432 115 P HA 0.430 nan 4.420 nan 0.000 0.276 115 P C -0.837 176.467 177.300 0.008 0.000 1.243 115 P CA -0.124 62.931 63.100 -0.074 0.000 0.768 115 P CB 0.148 31.828 31.700 -0.033 0.000 0.856 116 H N 3.987 123.090 119.070 0.055 0.000 2.970 116 H HA 0.082 4.638 4.556 0.000 0.000 0.226 116 H C 0.975 176.338 175.328 0.057 0.000 1.909 116 H CA 0.104 56.188 56.048 0.060 0.000 1.388 116 H CB -0.988 28.798 29.762 0.040 0.000 1.773 116 H HN 0.541 nan 8.280 nan 0.000 0.559 117 N N 0.560 119.367 118.700 0.180 0.000 2.828 117 N HA -0.181 4.559 4.740 0.000 0.000 0.248 117 N C 1.561 177.108 175.510 0.062 0.000 1.044 117 N CA 0.743 53.864 53.050 0.119 0.000 0.851 117 N CB -1.047 37.512 38.487 0.119 0.000 1.136 117 N HN 0.694 nan 8.380 nan 0.000 0.572 118 G N -0.580 108.252 108.800 0.053 0.000 2.532 118 G HA2 -0.105 3.855 3.960 0.000 0.000 0.222 118 G HA3 -0.105 3.855 3.960 0.000 0.000 0.222 118 G C 0.948 175.847 174.900 -0.001 0.000 1.102 118 G CA 1.407 46.522 45.100 0.024 0.000 0.742 118 G HN 0.570 nan 8.290 nan 0.000 0.577 119 C N -2.834 116.453 119.300 -0.022 0.000 3.274 119 C HA 0.735 5.195 4.460 0.000 0.000 0.371 119 C C 0.094 175.044 174.990 -0.066 0.000 2.432 119 C CA -1.402 57.590 59.018 -0.043 0.000 1.291 119 C CB 1.435 29.139 27.740 -0.059 0.000 2.851 119 C HN 0.281 nan 8.230 nan 0.000 0.456 120 R N 1.500 121.951 120.500 -0.081 0.000 2.247 120 R HA 0.437 4.777 4.340 0.000 0.000 0.329 120 R C -1.653 174.548 176.300 -0.164 0.000 1.014 120 R CA -0.656 55.386 56.100 -0.098 0.000 0.907 120 R CB 0.713 30.977 30.300 -0.061 0.000 1.146 120 R HN 0.686 nan 8.270 nan 0.000 0.499 121 P HA 0.022 nan 4.420 nan 0.000 0.313 121 P C -0.780 176.368 177.300 -0.253 0.000 1.419 121 P CA 0.105 62.951 63.100 -0.423 0.000 0.842 121 P CB 0.280 31.345 31.700 -1.058 0.000 2.041 122 K N -0.318 119.938 120.400 -0.239 0.000 2.520 122 K HA 0.173 4.493 4.320 0.000 0.000 0.256 122 K C 1.466 178.053 176.600 -0.021 0.000 1.033 122 K CA -0.796 55.444 56.287 -0.080 0.000 1.007 122 K CB 0.372 32.861 32.500 -0.020 0.000 1.330 122 K HN 0.063 nan 8.250 nan 0.000 0.507 123 K N 0.589 120.994 120.400 0.010 0.000 2.089 123 K HA -0.185 4.135 4.320 0.000 0.000 0.210 123 K C 0.315 176.950 176.600 0.057 0.000 1.048 123 K CA 1.659 57.961 56.287 0.025 0.000 0.926 123 K CB -0.312 32.201 32.500 0.022 0.000 0.714 123 K HN 0.577 nan 8.250 nan 0.000 0.448 124 K N -0.953 119.506 120.400 0.097 0.000 2.259 124 K HA 0.283 4.603 4.320 0.000 0.000 0.252 124 K C -1.173 175.608 176.600 0.302 0.000 0.936 124 K CA -0.538 55.830 56.287 0.136 0.000 0.810 124 K CB 1.031 33.582 32.500 0.084 0.000 1.143 124 K HN 0.086 nan 8.250 nan 0.000 0.427 125 F N 2.052 121.999 119.950 -0.005 0.000 3.321 125 F HA 0.187 4.714 4.527 0.000 0.000 0.360 125 F C -0.223 175.578 175.800 0.001 0.000 1.243 125 F CA -0.252 57.747 58.000 -0.003 0.000 0.837 125 F CB 0.424 39.424 39.000 -0.000 0.000 1.732 125 F HN 0.452 nan 8.300 nan 0.000 0.482 126 R N 0.075 120.612 120.500 0.061 0.000 3.288 126 R HA 0.546 4.886 4.340 0.000 0.000 0.245 126 R C -0.585 175.707 176.300 -0.012 0.000 1.436 126 R CA -0.973 55.137 56.100 0.017 0.000 1.036 126 R CB 0.546 30.878 30.300 0.054 0.000 1.500 126 R HN -0.240 nan 8.270 nan 0.000 0.493 127 K N -0.611 119.786 120.400 -0.006 0.000 5.226 127 K HA -0.167 4.153 4.320 0.000 0.000 0.572 127 K C -0.926 175.658 176.600 -0.026 0.000 2.579 127 K CA 0.973 57.253 56.287 -0.012 0.000 2.030 127 K CB -0.743 31.754 32.500 -0.005 0.000 2.527 127 K HN 0.851 nan 8.250 nan 0.000 0.150 128 A N 1.188 123.994 122.820 -0.022 0.000 2.347 128 A HA 0.854 5.174 4.320 0.000 0.000 0.301 128 A C 0.086 177.657 177.584 -0.022 0.000 1.163 128 A CA 0.852 52.873 52.037 -0.027 0.000 0.860 128 A CB 1.076 20.061 19.000 -0.024 0.000 1.367 128 A HN 2.108 nan 8.150 nan 0.000 0.461 129 S N 0.000 115.687 115.700 -0.022 0.000 2.498 129 S HA 0.000 4.470 4.470 0.000 0.000 0.327 129 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 129 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517