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 1vos_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 0.917 121.478 120.500 0.102 0.000 2.009 12 R HA 0.141 4.481 4.340 0.000 0.000 0.206 12 R C -0.082 176.261 176.300 0.071 0.000 1.356 12 R CA 0.177 56.314 56.100 0.063 0.000 1.088 12 R CB 0.206 30.529 30.300 0.038 0.000 0.959 12 R HN -0.048 nan 8.270 nan 0.000 0.469 13 Q N -0.210 119.648 119.800 0.096 0.000 2.494 13 Q HA -0.137 4.203 4.340 0.000 0.000 0.272 13 Q C 1.033 177.063 176.000 0.051 0.000 1.145 13 Q CA 0.751 56.602 55.803 0.080 0.000 0.943 13 Q CB -2.493 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 -1.489 118.453 119.914 0.045 0.000 2.809 14 V HA -0.104 4.016 4.120 0.000 0.000 0.256 14 V C 2.045 178.157 176.094 0.030 0.000 1.080 14 V CA 2.123 64.443 62.300 0.033 0.000 1.102 14 V CB -0.686 31.154 31.823 0.029 0.000 0.705 14 V HN 0.727 nan 8.190 nan 0.000 0.475 15 A N 0.144 122.985 122.820 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 1.655 53.710 52.037 0.030 0.000 1.102 15 A CB -2.234 16.780 19.000 0.024 0.000 1.455 15 A HN 1.354 nan 8.150 nan 0.000 0.714 16 S N 0.888 116.601 115.700 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 0.578 58.789 58.200 0.018 0.000 0.946 16 S CB -0.140 63.069 63.200 0.014 0.000 1.501 16 S HN 1.897 nan 8.310 nan 0.000 0.498 17 G N 2.164 110.977 108.800 0.023 0.000 2.932 17 G HA2 0.713 4.673 3.960 0.000 0.000 0.283 17 G HA3 0.713 4.673 3.960 0.000 0.000 0.283 17 G C -0.337 174.579 174.900 0.027 0.000 1.336 17 G CA -1.307 43.811 45.100 0.029 0.000 1.056 17 G HN 0.580 nan 8.290 nan 0.000 0.522 18 R N -1.559 118.966 120.500 0.041 0.000 3.173 18 R HA 0.817 5.157 4.340 0.000 0.000 0.225 18 R C -0.968 175.368 176.300 0.060 0.000 1.587 18 R CA -0.630 55.488 56.100 0.030 0.000 1.033 18 R CB 1.641 31.948 30.300 0.011 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 0.275 4.595 4.320 0.000 0.000 0.290 19 A C -1.735 175.904 177.584 0.091 0.000 1.041 19 A CA -0.665 51.435 52.037 0.105 0.000 0.911 19 A CB 0.291 19.329 19.000 0.063 0.000 1.407 19 A HN 0.644 nan 8.150 nan 0.000 0.398 20 Y N 3.375 123.680 120.300 0.008 0.000 2.758 20 Y HA 0.193 4.743 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 -0.051 58.050 58.100 0.002 0.000 1.983 20 Y CB -0.887 37.552 38.460 -0.034 0.000 2.062 20 Y HN 0.536 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 -0.081 4.089 4.170 0.000 0.000 0.291 21 I C 0.552 176.806 176.117 0.228 0.000 1.250 21 I CA 0.836 62.217 61.300 0.134 0.000 1.401 21 I CB 0.263 38.310 38.000 0.078 0.000 1.343 21 I HN 0.443 nan 8.210 nan 0.000 0.599 22 H N 1.733 120.839 119.070 0.060 0.000 2.928 22 H HA 0.858 5.414 4.556 0.000 0.000 0.285 22 H C -1.472 173.885 175.328 0.049 0.000 1.438 22 H CA -0.360 55.722 56.048 0.056 0.000 1.176 22 H CB 1.829 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 0.512 123.174 122.820 -0.262 0.000 2.590 23 A HA 0.596 4.916 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 0.150 52.102 52.037 -0.142 0.000 0.697 23 A CB 1.211 20.165 19.000 -0.078 0.000 1.277 23 A HN 0.795 nan 8.150 nan 0.000 0.411 24 S N -0.274 115.394 115.700 -0.052 0.000 2.625 24 S HA 0.582 5.052 4.470 0.000 0.000 0.271 24 S C 0.304 174.946 174.600 0.070 0.000 1.161 24 S CA -0.100 58.102 58.200 0.004 0.000 0.820 24 S CB 0.815 64.028 63.200 0.022 0.000 1.137 24 S HN 1.640 nan 8.310 nan 0.000 0.470 25 Y N 3.582 123.882 120.300 -0.001 0.000 2.118 25 Y HA -0.103 4.447 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 2.949 61.057 58.100 0.014 0.000 1.075 25 Y CB -1.310 37.160 38.460 0.016 0.000 0.995 25 Y HN 0.851 nan 8.280 nan 0.000 0.475 26 N N 0.496 119.004 118.700 -0.319 0.000 2.036 26 N HA -0.214 4.526 4.740 0.000 0.000 0.199 26 N C 0.519 175.917 175.510 -0.187 0.000 1.036 26 N CA 1.938 54.778 53.050 -0.349 0.000 0.870 26 N CB -0.447 37.992 38.487 -0.081 0.000 1.055 26 N HN 0.407 nan 8.380 nan 0.000 0.436 27 N N -2.089 116.574 118.700 -0.062 0.000 3.201 27 N HA 0.527 5.267 4.740 0.000 0.000 0.344 27 N C -1.717 173.805 175.510 0.019 0.000 1.465 27 N CA -0.524 52.522 53.050 -0.006 0.000 0.731 27 N CB 1.633 40.138 38.487 0.029 0.000 1.677 27 N HN -0.020 nan 8.380 nan 0.000 0.631 28 T N 0.431 115.014 114.554 0.049 0.000 2.942 28 T HA 0.499 4.849 4.350 0.000 0.000 0.327 28 T C -1.422 173.336 174.700 0.098 0.000 1.360 28 T CA -0.451 61.686 62.100 0.062 0.000 1.055 28 T CB 0.834 69.730 68.868 0.046 0.000 1.261 28 T HN 0.467 nan 8.240 nan 0.000 0.485 29 I N 2.388 123.036 120.570 0.130 0.000 2.548 29 I HA 0.618 4.788 4.170 0.000 0.000 0.287 29 I C -1.267 174.948 176.117 0.164 0.000 1.103 29 I CA -0.812 60.578 61.300 0.149 0.000 1.049 29 I CB 1.165 39.243 38.000 0.130 0.000 1.232 29 I HN 0.407 nan 8.210 nan 0.000 0.429 30 V N 5.833 125.836 119.914 0.148 0.000 2.567 30 V HA 0.469 4.589 4.120 0.000 0.000 0.289 30 V C 0.255 176.432 176.094 0.138 0.000 1.049 30 V CA -0.179 62.203 62.300 0.137 0.000 0.969 30 V CB 1.531 33.415 31.823 0.102 0.000 0.995 30 V HN 0.767 nan 8.190 nan 0.000 0.471 31 T N 5.676 120.311 114.554 0.135 0.000 2.823 31 T HA 0.631 4.981 4.350 0.000 0.000 0.279 31 T C -0.523 174.260 174.700 0.139 0.000 0.998 31 T CA -0.343 61.830 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 4.002 124.634 120.570 0.104 0.000 2.466 32 I HA 0.335 4.505 4.170 0.000 0.000 0.279 32 I C 0.768 176.929 176.117 0.074 0.000 1.033 32 I CA -0.656 60.701 61.300 0.095 0.000 1.123 32 I CB 0.541 38.577 38.000 0.060 0.000 1.237 32 I HN 0.798 nan 8.210 nan 0.000 0.460 33 T N 1.884 116.511 114.554 0.122 0.000 2.804 33 T HA 0.607 4.957 4.350 0.000 0.000 0.272 33 T C -0.247 174.503 174.700 0.083 0.000 0.986 33 T CA -0.661 61.481 62.100 0.070 0.000 0.999 33 T CB 2.259 71.137 68.868 0.017 0.000 1.307 33 T HN 0.492 nan 8.240 nan 0.000 0.586 34 D N -0.478 119.956 120.400 0.057 0.000 2.437 34 D HA 0.335 4.975 4.640 0.000 0.000 0.259 34 D C -2.039 174.309 176.300 0.079 0.000 1.118 34 D CA -2.107 51.924 54.000 0.051 0.000 1.017 34 D CB 0.232 41.046 40.800 0.022 0.000 1.120 34 D HN 0.215 nan 8.370 nan 0.000 0.541 35 P HA -0.139 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 1.632 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 0.179 4.819 4.640 0.000 0.000 0.234 36 D C 1.335 177.678 176.300 0.071 0.000 1.178 36 D CA 0.662 54.704 54.000 0.070 0.000 0.816 36 D CB 0.113 40.934 40.800 0.036 0.000 1.143 36 D HN 0.175 nan 8.370 nan 0.000 0.526 37 G N 0.128 108.959 108.800 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 -0.386 174.416 174.900 -0.163 0.000 1.162 37 G CA -0.550 44.503 45.100 -0.079 0.000 0.903 37 G HN 0.178 nan 8.290 nan 0.000 0.390 38 N N 3.935 122.582 118.700 -0.088 0.000 2.414 38 N HA 0.338 5.078 4.740 0.000 0.000 0.268 38 N C -1.411 174.048 175.510 -0.085 0.000 1.286 38 N CA -0.217 52.780 53.050 -0.089 0.000 0.896 38 N CB 1.417 39.872 38.487 -0.054 0.000 1.093 38 N HN 0.336 nan 8.380 nan 0.000 0.480 39 P HA 0.050 nan 4.420 nan 0.000 0.321 39 P C 0.224 177.501 177.300 -0.039 0.000 1.338 39 P CA 0.357 63.414 63.100 -0.072 0.000 0.764 39 P CB 1.091 32.741 31.700 -0.083 0.000 1.641 40 I N -2.971 117.591 120.570 -0.013 0.000 2.926 40 I HA 0.083 4.253 4.170 0.000 0.000 0.288 40 I C 1.215 177.351 176.117 0.033 0.000 0.901 40 I CA 0.420 61.708 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 -2.007 112.599 114.554 0.086 0.000 2.538 41 T HA 0.433 4.783 4.350 0.000 0.000 0.216 41 T C -1.852 173.083 174.700 0.391 0.000 0.763 41 T CA -0.494 61.737 62.100 0.219 0.000 1.313 41 T CB 1.424 70.317 68.868 0.043 0.000 1.592 41 T HN 0.465 nan 8.240 nan 0.000 0.466 42 W N -0.477 120.811 121.300 -0.020 0.000 3.298 42 W HA 0.770 5.430 4.660 0.000 0.000 0.302 42 W C -1.558 174.958 176.519 -0.005 0.000 1.255 42 W CA -0.934 56.405 57.345 -0.010 0.000 1.196 42 W CB 0.496 29.951 29.460 -0.008 0.000 1.364 42 W HN 0.930 nan 8.180 nan 0.000 0.566 43 S N 0.939 116.689 115.700 0.084 0.000 2.638 43 S HA 0.849 5.319 4.470 0.000 0.000 0.274 43 S C -0.828 173.806 174.600 0.057 0.000 1.157 43 S CA 0.332 58.496 58.200 -0.059 0.000 0.826 43 S CB 1.537 64.694 63.200 -0.071 0.000 1.139 43 S HN 1.443 nan 8.310 nan 0.000 0.474 44 S N 0.473 116.176 115.700 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 1.262 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 1.053 175.920 174.900 -0.054 0.000 1.112 45 G CA 0.362 45.408 45.100 -0.089 0.000 0.793 45 G HN 1.338 nan 8.290 nan 0.000 0.526 46 G N 1.012 109.848 108.800 0.060 0.000 3.234 46 G HA2 0.241 4.201 3.960 0.000 0.000 0.221 46 G HA3 0.241 4.201 3.960 0.000 0.000 0.221 46 G C 1.264 176.240 174.900 0.126 0.000 1.229 46 G CA 0.507 45.708 45.100 0.169 0.000 0.909 46 G HN 0.224 nan 8.290 nan 0.000 0.510 47 V N 1.160 121.112 119.914 0.063 0.000 2.220 47 V HA -0.116 4.004 4.120 0.000 0.000 0.242 47 V C 1.924 178.053 176.094 0.058 0.000 1.041 47 V CA 1.105 63.430 62.300 0.042 0.000 0.990 47 V CB -0.641 31.167 31.823 -0.026 0.000 0.634 47 V HN 0.345 nan 8.190 nan 0.000 0.452 48 I N 0.395 120.991 120.570 0.043 0.000 3.327 48 I HA 0.224 4.394 4.170 0.000 0.000 0.280 48 I C 1.420 177.603 176.117 0.109 0.000 1.207 48 I CA 0.439 61.773 61.300 0.057 0.000 1.280 48 I CB -0.298 37.725 38.000 0.039 0.000 1.417 48 I HN 0.395 nan 8.210 nan 0.000 0.639 49 G N 2.688 111.548 108.800 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 -0.528 174.494 174.900 0.204 0.000 0.686 49 G CA 0.600 45.768 45.100 0.113 0.000 1.463 49 G HN 0.584 nan 8.290 nan 0.000 0.310 50 Y N 0.634 120.950 120.300 0.026 0.000 2.681 50 Y HA 0.291 4.841 4.550 -0.000 0.000 0.280 50 Y C 0.656 176.569 175.900 0.022 0.000 1.079 50 Y CA -0.781 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 0.457 nan 8.280 nan 0.000 0.553 51 K N -0.087 120.272 120.400 -0.068 0.000 2.868 51 K HA 0.221 4.541 4.320 0.000 0.000 0.197 51 K C 1.748 178.286 176.600 -0.103 0.000 1.543 51 K CA 0.425 56.683 56.287 -0.048 0.000 1.212 51 K CB 0.391 32.900 32.500 0.015 0.000 1.840 51 K HN 0.442 nan 8.250 nan 0.000 0.571 52 G N 1.174 109.916 108.800 -0.096 0.000 2.806 52 G HA2 -0.298 3.662 3.960 0.000 0.000 0.214 52 G HA3 -0.298 3.662 3.960 0.000 0.000 0.214 52 G C 1.488 176.321 174.900 -0.112 0.000 1.331 52 G CA 1.757 46.807 45.100 -0.084 0.000 0.807 52 G HN 0.321 nan 8.290 nan 0.000 0.644 53 S N -1.020 114.595 115.700 -0.142 0.000 2.497 53 S HA 0.078 4.548 4.470 0.000 0.000 0.221 53 S C 2.427 176.886 174.600 -0.235 0.000 1.037 53 S CA 0.288 58.404 58.200 -0.141 0.000 0.920 53 S CB -0.131 63.009 63.200 -0.100 0.000 0.800 53 S HN 0.266 nan 8.310 nan 0.000 0.505 54 R N 2.086 122.353 120.500 -0.387 0.000 2.094 54 R HA -0.066 4.274 4.340 0.000 0.000 0.239 54 R C 2.159 177.899 176.300 -0.933 0.000 1.137 54 R CA 1.610 57.234 56.100 -0.794 0.000 0.943 54 R CB -1.222 28.358 30.300 -1.199 0.000 0.850 54 R HN 0.448 nan 8.270 nan 0.000 0.433 55 K N 0.758 120.753 120.400 -0.675 0.000 2.442 55 K HA -0.099 4.221 4.320 0.000 0.000 0.200 55 K C 1.724 178.290 176.600 -0.056 0.000 1.045 55 K CA 1.270 57.458 56.287 -0.165 0.000 0.937 55 K CB -0.449 32.009 32.500 -0.071 0.000 0.757 55 K HN 0.337 nan 8.250 nan 0.000 0.474 56 G N 0.186 108.914 108.800 -0.120 0.000 2.615 56 G HA2 -0.163 3.797 3.960 0.000 0.000 0.213 56 G HA3 -0.163 3.797 3.960 0.000 0.000 0.213 56 G C 0.379 175.283 174.900 0.007 0.000 1.135 56 G CA 1.020 46.080 45.100 -0.067 0.000 0.772 56 G HN 0.428 nan 8.290 nan 0.000 0.542 57 T N -1.986 112.622 114.554 0.090 0.000 2.900 57 T HA 0.532 4.882 4.350 0.000 0.000 0.295 57 T C -1.775 173.054 174.700 0.215 0.000 1.044 57 T CA -1.665 60.526 62.100 0.151 0.000 0.995 57 T CB 2.688 71.652 68.868 0.161 0.000 1.072 57 T HN -0.139 nan 8.240 nan 0.000 0.473 58 P HA -0.126 nan 4.420 nan 0.000 0.227 58 P C 0.919 178.303 177.300 0.141 0.000 1.145 58 P CA 0.671 63.848 63.100 0.129 0.000 0.769 58 P CB -0.155 31.605 31.700 0.100 0.000 0.769 59 Y N 1.201 121.519 120.300 0.030 0.000 2.365 59 Y HA -0.195 4.355 4.550 -0.000 0.000 0.287 59 Y C 2.643 178.413 175.900 -0.217 0.000 1.162 59 Y CA 1.043 59.093 58.100 -0.084 0.000 1.260 59 Y CB -1.099 37.313 38.460 -0.080 0.000 0.976 59 Y HN 0.027 nan 8.280 nan 0.000 0.548 60 A N -0.368 122.444 122.820 -0.014 0.000 1.855 60 A HA -0.069 4.251 4.320 0.000 0.000 0.215 60 A C 2.435 179.976 177.584 -0.071 0.000 1.191 60 A CA 1.676 53.672 52.037 -0.069 0.000 0.613 60 A CB -1.296 17.785 19.000 0.136 0.000 0.829 60 A HN 0.371 nan 8.150 nan 0.000 0.442 61 A N -0.872 121.935 122.820 -0.022 0.000 2.125 61 A HA -0.135 4.185 4.320 0.000 0.000 0.219 61 A C 2.071 179.607 177.584 -0.079 0.000 1.156 61 A CA 1.605 53.626 52.037 -0.027 0.000 0.671 61 A CB -0.488 18.513 19.000 0.001 0.000 0.794 61 A HN 0.727 nan 8.150 nan 0.000 0.459 62 Q N -0.400 119.310 119.800 -0.151 0.000 1.916 62 Q HA -0.013 4.327 4.340 0.000 0.000 0.203 62 Q C 0.945 176.810 176.000 -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 -0.491 0.000 0.909 62 Q HN 0.547 nan 8.270 nan 0.000 0.427 63 L N 1.243 122.298 121.223 -0.280 0.000 2.511 63 L HA 0.109 4.449 4.340 0.000 0.000 0.239 63 L C 0.404 177.192 176.870 -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 41.906 42.059 -0.231 0.000 1.475 63 L HN 0.370 nan 8.230 nan 0.000 0.428 64 A N 0.396 123.155 122.820 -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 19.139 19.000 -0.031 0.000 0.933 64 A HN 0.553 nan 8.150 nan 0.000 0.479 65 A N -0.388 122.399 122.820 -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 0.262 52.273 52.037 -0.043 0.000 0.787 65 A CB -0.365 18.614 19.000 -0.036 0.000 0.858 65 A HN 0.345 nan 8.150 nan 0.000 0.474 66 L N -0.083 121.099 121.223 -0.068 0.000 2.711 66 L HA -0.025 4.315 4.340 0.000 0.000 0.242 66 L C 0.583 177.412 176.870 -0.068 0.000 1.153 66 L CA 0.400 55.199 54.840 -0.068 0.000 0.898 66 L CB -0.111 41.898 42.059 -0.083 0.000 1.044 66 L HN 0.295 nan 8.230 nan 0.000 0.437 67 D N -1.493 118.864 120.400 -0.072 0.000 2.318 67 D HA 0.121 4.761 4.640 0.000 0.000 0.294 67 D C 2.033 178.282 176.300 -0.086 0.000 1.091 67 D CA 0.711 54.659 54.000 -0.086 0.000 0.883 67 D CB 0.171 40.906 40.800 -0.108 0.000 1.545 67 D HN 0.088 nan 8.370 nan 0.000 0.513 68 A N 1.535 124.313 122.820 -0.068 0.000 1.898 68 A HA 0.066 4.386 4.320 0.000 0.000 0.216 68 A C 2.263 179.826 177.584 -0.035 0.000 1.181 68 A CA 2.087 54.091 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 0.114 122.918 122.820 -0.028 0.000 2.032 69 A HA -0.231 4.089 4.320 0.000 0.000 0.221 69 A C 2.034 179.613 177.584 -0.009 0.000 1.165 69 A CA 1.995 54.024 52.037 -0.013 0.000 0.645 69 A CB -0.492 18.498 19.000 -0.016 0.000 0.807 69 A HN 0.614 nan 8.150 nan 0.000 0.453 70 K N -0.852 119.532 120.400 -0.026 0.000 2.032 70 K HA -0.142 4.178 4.320 0.000 0.000 0.209 70 K C 1.092 177.691 176.600 -0.002 0.000 1.048 70 K CA 1.671 57.945 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 0.248 nan 8.250 nan 0.000 0.441 71 K N -0.875 119.516 120.400 -0.015 0.000 3.122 71 K HA 0.275 4.595 4.320 0.000 0.000 0.193 71 K C -0.655 175.947 176.600 0.003 0.000 1.141 71 K CA -0.042 56.250 56.287 0.008 0.000 0.975 71 K CB 0.961 33.440 32.500 -0.036 0.000 1.173 71 K HN 0.164 nan 8.250 nan 0.000 0.546 72 A N 0.682 123.525 122.820 0.038 0.000 1.429 72 A HA 0.111 4.431 4.320 0.000 0.000 0.212 72 A C 0.481 178.107 177.584 0.069 0.000 1.863 72 A CA -0.290 51.765 52.037 0.030 0.000 1.494 72 A CB -0.074 18.929 19.000 0.006 0.000 1.413 72 A HN 0.293 nan 8.150 nan 0.000 0.338 73 M N 1.656 121.288 119.600 0.053 0.000 2.752 73 M HA 0.434 4.914 4.480 0.000 0.000 0.216 73 M C 1.130 177.468 176.300 0.064 0.000 1.261 73 M CA 0.676 56.006 55.300 0.050 0.000 1.020 73 M CB -0.748 31.866 32.600 0.024 0.000 1.686 73 M HN 0.597 nan 8.290 nan 0.000 0.447 74 A N -1.179 121.714 122.820 0.122 0.000 2.013 74 A HA 0.077 4.397 4.320 0.000 0.000 0.204 74 A C 0.509 178.148 177.584 0.092 0.000 1.262 74 A CA 0.220 52.319 52.037 0.104 0.000 0.800 74 A CB -0.027 19.058 19.000 0.142 0.000 0.909 74 A HN 0.440 nan 8.150 nan 0.000 0.472 75 Y N 1.400 121.697 120.300 -0.004 0.000 2.955 75 Y HA 0.421 4.971 4.550 -0.000 0.000 0.386 75 Y C 1.340 177.240 175.900 0.001 0.000 1.069 75 Y CA -0.488 57.611 58.100 -0.001 0.000 1.764 75 Y CB -0.641 37.820 38.460 0.002 0.000 1.646 75 Y HN 0.398 nan 8.280 nan 0.000 0.486 76 G N 2.033 110.891 108.800 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 -0.447 174.492 174.900 0.066 0.000 0.922 76 G CA -0.204 44.932 45.100 0.061 0.000 1.342 76 G HN 0.172 nan 8.290 nan 0.000 0.430 77 M N 1.134 120.768 119.600 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 1.504 34.134 32.600 0.050 0.000 1.893 77 M HN 0.482 nan 8.290 nan 0.000 0.440 78 Q N 0.235 120.048 119.800 0.022 0.000 2.139 78 Q HA 0.258 4.598 4.340 0.000 0.000 0.219 78 Q C 0.019 176.026 176.000 0.012 0.000 0.805 78 Q CA -0.128 55.684 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 0.549 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 -1.080 173.528 174.600 0.013 0.000 1.156 79 S CA -0.422 57.785 58.200 0.012 0.000 1.081 79 S CB 0.912 64.119 63.200 0.011 0.000 1.054 79 S HN 0.003 nan 8.310 nan 0.000 0.482 80 V N 4.013 123.934 119.914 0.011 0.000 2.735 80 V HA 0.462 4.582 4.120 0.000 0.000 0.310 80 V C -0.003 176.093 176.094 0.004 0.000 1.061 80 V CA -1.021 61.286 62.300 0.012 0.000 0.913 80 V CB 1.969 33.801 31.823 0.016 0.000 1.005 80 V HN 0.928 nan 8.190 nan 0.000 0.428 81 D N 2.826 123.225 120.400 -0.002 0.000 2.368 81 D HA 0.370 5.010 4.640 0.000 0.000 0.240 81 D C -0.779 175.510 176.300 -0.019 0.000 1.169 81 D CA 0.225 54.215 54.000 -0.017 0.000 0.906 81 D CB 1.366 42.146 40.800 -0.034 0.000 1.187 81 D HN 0.282 nan 8.370 nan 0.000 0.435 82 V N 3.649 123.549 119.914 -0.024 0.000 2.569 82 V HA 0.441 4.561 4.120 0.000 0.000 0.301 82 V C -0.235 175.843 176.094 -0.027 0.000 1.044 82 V CA -0.636 61.653 62.300 -0.019 0.000 0.874 82 V CB 1.106 32.924 31.823 -0.008 0.000 1.002 82 V HN 0.535 nan 8.190 nan 0.000 0.424 83 I N 4.082 124.634 120.570 -0.031 0.000 2.802 83 I HA 0.535 4.705 4.170 0.000 0.000 0.298 83 I C -0.767 175.347 176.117 -0.005 0.000 1.176 83 I CA -1.172 60.109 61.300 -0.031 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 5.003 124.919 119.914 0.005 0.000 2.432 84 V HA 0.516 4.636 4.120 0.000 0.000 0.275 84 V C 0.081 176.196 176.094 0.036 0.000 1.043 84 V CA -0.465 61.847 62.300 0.020 0.000 0.925 84 V CB 1.098 32.928 31.823 0.012 0.000 0.985 84 V HN 0.647 nan 8.190 nan 0.000 0.466 85 R N 2.522 123.060 120.500 0.064 0.000 2.686 85 R HA 0.648 4.988 4.340 0.000 0.000 0.283 85 R C 0.241 176.500 176.300 -0.068 0.000 0.978 85 R CA 0.101 56.263 56.100 0.104 0.000 0.897 85 R CB 2.114 32.632 30.300 0.364 0.000 1.192 85 R HN 1.121 nan 8.270 nan 0.000 0.457 86 G N 1.200 109.909 108.800 -0.152 0.000 2.881 86 G HA2 -0.249 3.711 3.960 0.000 0.000 0.681 86 G HA3 -0.249 3.711 3.960 0.000 0.000 0.681 86 G C -0.708 174.117 174.900 -0.124 0.000 1.567 86 G CA -0.607 44.331 45.100 -0.270 0.000 1.013 86 G HN 0.471 nan 8.290 nan 0.000 0.580 87 T N 2.143 116.651 114.554 -0.076 0.000 2.781 87 T HA 0.621 4.971 4.350 0.000 0.000 0.305 87 T C 0.942 175.649 174.700 0.012 0.000 1.001 87 T CA 0.481 62.574 62.100 -0.012 0.000 0.950 87 T CB 1.251 70.130 68.868 0.019 0.000 0.955 87 T HN 1.273 nan 8.240 nan 0.000 0.471 88 G N 1.060 109.868 108.800 0.012 0.000 2.437 88 G HA2 0.538 4.498 3.960 0.000 0.000 0.319 88 G HA3 0.538 4.498 3.960 0.000 0.000 0.319 88 G C 1.066 176.001 174.900 0.058 0.000 1.158 88 G CA -0.560 44.557 45.100 0.028 0.000 0.899 88 G HN 0.727 nan 8.290 nan 0.000 0.502 89 A N -0.220 122.623 122.820 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 1.829 53.883 52.037 0.028 0.000 0.653 89 A CB -0.244 18.703 19.000 -0.089 0.000 0.802 89 A HN 2.020 nan 8.150 nan 0.000 0.457 90 G N -0.871 107.957 108.800 0.045 0.000 3.876 90 G HA2 0.328 4.288 3.960 0.000 0.000 0.249 90 G HA3 0.328 4.288 3.960 0.000 0.000 0.249 90 G C 0.312 175.234 174.900 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 0.721 121.239 120.500 0.029 0.000 2.285 91 R HA -0.034 4.306 4.340 0.000 0.000 0.213 91 R C 1.111 177.421 176.300 0.017 0.000 1.068 91 R CA 1.210 57.322 56.100 0.020 0.000 1.004 91 R CB -0.221 30.090 30.300 0.018 0.000 0.873 91 R HN 0.606 nan 8.270 nan 0.000 0.467 92 E N 1.139 121.354 120.200 0.024 0.000 2.065 92 E HA -0.222 4.128 4.350 0.000 0.000 0.201 92 E C 2.024 178.631 176.600 0.013 0.000 1.016 92 E CA 1.507 57.921 56.400 0.023 0.000 0.818 92 E CB -0.048 29.673 29.700 0.035 0.000 0.749 92 E HN 0.391 nan 8.360 nan 0.000 0.453 93 Q N -0.161 119.646 119.800 0.012 0.000 2.119 93 Q HA -0.066 4.274 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 1.174 56.964 55.803 -0.022 0.000 0.847 93 Q CB -0.270 28.444 28.738 -0.040 0.000 0.903 93 Q HN 0.277 nan 8.270 nan 0.000 0.433 94 A N 0.889 123.695 122.820 -0.023 0.000 2.024 94 A HA -0.150 4.170 4.320 0.000 0.000 0.220 94 A C 2.100 179.674 177.584 -0.016 0.000 1.164 94 A CA 0.895 52.920 52.037 -0.021 0.000 0.643 94 A CB -0.666 18.333 19.000 -0.002 0.000 0.806 94 A HN 0.331 nan 8.150 nan 0.000 0.451 95 I N -0.957 119.607 120.570 -0.010 0.000 2.286 95 I HA -0.260 3.910 4.170 0.000 0.000 0.248 95 I C 2.572 178.680 176.117 -0.015 0.000 1.115 95 I CA 1.125 62.420 61.300 -0.007 0.000 1.392 95 I CB -0.381 37.619 38.000 -0.001 0.000 1.065 95 I HN 0.286 nan 8.210 nan 0.000 0.418 96 R N 0.967 121.452 120.500 -0.024 0.000 2.211 96 R HA -0.134 4.206 4.340 0.000 0.000 0.240 96 R C 2.003 178.283 176.300 -0.033 0.000 1.144 96 R CA 1.274 57.355 56.100 -0.031 0.000 0.992 96 R CB -0.386 29.884 30.300 -0.050 0.000 0.869 96 R HN 0.359 nan 8.270 nan 0.000 0.462 97 A N 0.935 123.734 122.820 -0.034 0.000 2.261 97 A HA 0.054 4.374 4.320 0.000 0.000 0.208 97 A C 1.265 178.839 177.584 -0.017 0.000 1.223 97 A CA 0.176 52.195 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 -1.306 119.908 121.223 -0.014 0.000 2.498 98 L HA -0.081 4.259 4.340 0.000 0.000 0.159 98 L C 2.185 179.050 176.870 -0.009 0.000 0.961 98 L CA 0.255 55.090 54.840 -0.009 0.000 1.333 98 L CB -0.151 41.904 42.059 -0.007 0.000 1.855 98 L HN 0.347 nan 8.230 nan 0.000 0.451 99 Q N -0.231 119.565 119.800 -0.006 0.000 2.376 99 Q HA -0.179 4.161 4.340 0.000 0.000 0.211 99 Q C 1.772 177.768 176.000 -0.008 0.000 0.986 99 Q CA 1.273 57.072 55.803 -0.006 0.000 0.886 99 Q CB -0.338 28.397 28.738 -0.004 0.000 0.927 99 Q HN 0.646 nan 8.270 nan 0.000 0.457 100 A N 0.565 123.378 122.820 -0.011 0.000 2.186 100 A HA -0.135 4.185 4.320 0.000 0.000 0.219 100 A C 1.793 179.368 177.584 -0.016 0.000 1.159 100 A CA 1.460 53.488 52.037 -0.014 0.000 0.680 100 A CB -0.192 18.798 19.000 -0.017 0.000 0.787 100 A HN 0.377 nan 8.150 nan 0.000 0.467 101 S N -2.114 113.577 115.700 -0.015 0.000 2.578 101 S HA 0.455 4.925 4.470 0.000 0.000 0.231 101 S C 0.881 175.475 174.600 -0.010 0.000 0.994 101 S CA 0.416 58.607 58.200 -0.016 0.000 0.956 101 S CB -0.176 63.013 63.200 -0.019 0.000 0.870 101 S HN 1.852 nan 8.310 nan 0.000 0.494 102 G N 1.452 110.248 108.800 -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 -0.320 174.579 174.900 -0.001 0.000 1.021 102 G CA 0.448 45.545 45.100 -0.004 0.000 1.333 102 G HN 0.491 nan 8.290 nan 0.000 0.508 103 L N -0.567 120.656 121.223 -0.001 0.000 3.136 103 L HA 0.832 5.172 4.340 0.000 0.000 0.225 103 L C 0.263 177.135 176.870 0.003 0.000 2.010 103 L CA -0.967 53.874 54.840 0.002 0.000 2.244 103 L CB 1.069 43.129 42.059 0.002 0.000 2.217 103 L HN 0.501 nan 8.230 nan 0.000 0.579 104 Q N 0.081 119.882 119.800 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 -0.331 55.473 55.803 0.002 0.000 0.813 104 Q CB 2.985 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 1.596 121.510 119.914 -0.001 0.000 3.113 105 V HA 0.636 4.756 4.120 0.000 0.000 0.316 105 V C 0.252 176.343 176.094 -0.005 0.000 1.125 105 V CA -0.651 61.647 62.300 -0.003 0.000 1.026 105 V CB 1.900 33.721 31.823 -0.003 0.000 1.080 105 V HN 0.831 nan 8.190 nan 0.000 0.444 106 K N 0.435 120.830 120.400 -0.008 0.000 2.788 106 K HA 0.335 4.655 4.320 0.000 0.000 0.247 106 K C 0.653 177.246 176.600 -0.012 0.000 1.667 106 K CA 0.747 57.027 56.287 -0.011 0.000 0.923 106 K CB 0.816 33.305 32.500 -0.017 0.000 2.066 106 K HN 0.862 nan 8.250 nan 0.000 0.357 107 S N 0.341 116.030 115.700 -0.017 0.000 2.690 107 S HA 0.471 4.941 4.470 0.000 0.000 0.291 107 S C 1.228 175.820 174.600 -0.012 0.000 1.138 107 S CA -0.684 57.507 58.200 -0.016 0.000 1.013 107 S CB 1.105 64.291 63.200 -0.023 0.000 1.053 107 S HN 0.299 nan 8.310 nan 0.000 0.539 108 I N 0.563 121.128 120.570 -0.009 0.000 3.956 108 I HA 0.137 4.307 4.170 0.000 0.000 0.333 108 I C -0.268 175.846 176.117 -0.005 0.000 1.302 108 I CA -0.207 61.091 61.300 -0.005 0.000 1.122 108 I CB 0.077 38.075 38.000 -0.002 0.000 1.013 108 I HN 0.350 nan 8.210 nan 0.000 0.405 109 V N 2.761 122.670 119.914 -0.009 0.000 2.625 109 V HA -0.149 3.971 4.120 0.000 0.000 0.305 109 V C -0.121 175.971 176.094 -0.003 0.000 1.055 109 V CA 0.824 63.120 62.300 -0.008 0.000 1.209 109 V CB 0.034 31.848 31.823 -0.016 0.000 0.877 109 V HN 0.377 nan 8.190 nan 0.000 0.489 110 D N 3.401 123.803 120.400 0.003 0.000 2.402 110 D HA 0.513 5.153 4.640 0.000 0.000 0.252 110 D C -1.037 175.270 176.300 0.012 0.000 1.294 110 D CA -0.439 53.566 54.000 0.008 0.000 0.948 110 D CB 1.261 42.066 40.800 0.008 0.000 1.202 110 D HN 0.589 nan 8.370 nan 0.000 0.561 111 D N 1.006 121.416 120.400 0.016 0.000 2.566 111 D HA 0.755 5.395 4.640 0.000 0.000 0.254 111 D C -0.886 175.429 176.300 0.025 0.000 1.090 111 D CA -0.518 53.494 54.000 0.021 0.000 1.034 111 D CB 2.068 42.882 40.800 0.022 0.000 1.434 111 D HN 0.115 nan 8.370 nan 0.000 0.509 112 T N 0.915 115.484 114.554 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 0.596 nan 4.420 nan 0.000 0.272 113 P C -1.142 176.146 177.300 -0.021 0.000 1.223 113 P CA -0.459 62.640 63.100 -0.001 0.000 0.784 113 P CB 1.119 32.832 31.700 0.022 0.000 0.923 114 V N 2.426 122.292 119.914 -0.080 0.000 2.950 114 V HA 0.337 4.457 4.120 0.000 0.000 0.295 114 V C -2.856 173.131 176.094 -0.179 0.000 1.297 114 V CA -1.534 60.723 62.300 -0.072 0.000 0.962 114 V CB 2.011 33.825 31.823 -0.015 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 -0.832 176.473 177.300 0.007 0.000 1.243 115 P CA -0.124 62.931 63.100 -0.075 0.000 0.768 115 P CB 0.150 31.830 31.700 -0.033 0.000 0.856 116 H N 3.981 123.084 119.070 0.055 0.000 2.970 116 H HA 0.082 4.638 4.556 -0.000 0.000 0.226 116 H C 0.974 176.336 175.328 0.057 0.000 1.909 116 H CA 0.103 56.187 56.048 0.060 0.000 1.388 116 H CB -0.992 28.794 29.762 0.040 0.000 1.773 116 H HN 0.541 nan 8.280 nan 0.000 0.559 117 N N 0.546 119.354 118.700 0.180 0.000 2.828 117 N HA -0.181 4.559 4.740 0.000 0.000 0.248 117 N C 1.561 177.107 175.510 0.062 0.000 1.044 117 N CA 0.741 53.863 53.050 0.119 0.000 0.851 117 N CB -1.047 37.511 38.487 0.119 0.000 1.136 117 N HN 0.693 nan 8.380 nan 0.000 0.572 118 G N -0.579 108.252 108.800 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 -0.002 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 -2.833 116.454 119.300 -0.022 0.000 3.274 119 C HA 0.736 5.196 4.460 0.000 0.000 0.371 119 C C 0.093 175.043 174.990 -0.066 0.000 2.432 119 C CA -1.404 57.588 59.018 -0.043 0.000 1.291 119 C CB 1.434 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 1.498 121.949 120.500 -0.081 0.000 2.247 120 R HA 0.438 4.778 4.340 0.000 0.000 0.329 120 R C -1.656 174.546 176.300 -0.164 0.000 1.014 120 R CA -0.655 55.387 56.100 -0.098 0.000 0.907 120 R CB 0.714 30.978 30.300 -0.061 0.000 1.146 120 R HN 0.686 nan 8.270 nan 0.000 0.499 121 P HA 0.024 nan 4.420 nan 0.000 0.313 121 P C -0.782 176.367 177.300 -0.252 0.000 1.419 121 P CA 0.100 62.947 63.100 -0.423 0.000 0.842 121 P CB 0.280 31.346 31.700 -1.056 0.000 2.041 122 K N -0.317 119.940 120.400 -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 -0.795 55.444 56.287 -0.080 0.000 1.007 122 K CB 0.372 32.860 32.500 -0.020 0.000 1.330 122 K HN 0.063 nan 8.250 nan 0.000 0.507 123 K N 0.588 120.994 120.400 0.010 0.000 2.089 123 K HA -0.185 4.135 4.320 0.000 0.000 0.210 123 K C 0.315 176.949 176.600 0.057 0.000 1.048 123 K CA 1.659 57.961 56.287 0.025 0.000 0.926 123 K CB -0.311 32.202 32.500 0.022 0.000 0.714 123 K HN 0.577 nan 8.250 nan 0.000 0.448 124 K N -0.954 119.504 120.400 0.097 0.000 2.259 124 K HA 0.283 4.603 4.320 0.000 0.000 0.252 124 K C -1.176 175.605 176.600 0.302 0.000 0.936 124 K CA -0.539 55.829 56.287 0.136 0.000 0.810 124 K CB 1.034 33.584 32.500 0.084 0.000 1.143 124 K HN 0.085 nan 8.250 nan 0.000 0.427 125 F N 2.059 122.006 119.950 -0.005 0.000 3.281 125 F HA 0.188 4.715 4.527 0.000 0.000 0.339 125 F C -0.226 175.575 175.800 0.001 0.000 1.275 125 F CA -0.252 57.746 58.000 -0.003 0.000 0.843 125 F CB 0.425 39.425 39.000 -0.000 0.000 1.717 125 F HN 0.451 nan 8.300 nan 0.000 0.480 126 R N 0.080 120.617 120.500 0.062 0.000 3.288 126 R HA 0.547 4.887 4.340 0.000 0.000 0.245 126 R C -0.587 175.706 176.300 -0.012 0.000 1.436 126 R CA -0.973 55.137 56.100 0.017 0.000 1.036 126 R CB 0.550 30.882 30.300 0.054 0.000 1.500 126 R HN -0.239 nan 8.270 nan 0.000 0.493 127 K N -0.615 119.781 120.400 -0.007 0.000 5.226 127 K HA -0.166 4.154 4.320 0.000 0.000 0.572 127 K C -0.929 175.655 176.600 -0.026 0.000 2.579 127 K CA 0.969 57.249 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 1.199 124.006 122.820 -0.022 0.000 2.347 128 A HA 0.855 5.175 4.320 0.000 0.000 0.301 128 A C 0.088 177.659 177.584 -0.022 0.000 1.163 128 A CA 0.854 52.875 52.037 -0.027 0.000 0.860 128 A CB 1.070 20.056 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