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 1vov_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 0.918 121.479 120.500 0.102 0.000 2.009 12 R HA 0.141 4.481 4.340 0.000 0.000 0.206 12 R C -0.085 176.257 176.300 0.071 0.000 1.356 12 R CA 0.176 56.314 56.100 0.062 0.000 1.088 12 R CB 0.207 30.530 30.300 0.038 0.000 0.959 12 R HN -0.048 nan 8.270 nan 0.000 0.469 13 Q N -0.209 119.648 119.800 0.095 0.000 2.494 13 Q HA -0.137 4.203 4.340 0.000 0.000 0.272 13 Q C 1.025 177.056 176.000 0.051 0.000 1.145 13 Q CA 0.745 56.596 55.803 0.080 0.000 0.943 13 Q CB -2.491 26.287 28.738 0.066 0.000 1.338 13 Q HN 0.300 nan 8.270 nan 0.000 0.492 14 V N -1.492 118.450 119.914 0.045 0.000 2.809 14 V HA -0.100 4.020 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 2.109 64.429 62.300 0.033 0.000 1.102 14 V CB -0.677 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 0.151 122.992 122.820 0.035 0.000 1.691 15 A HA -0.317 4.003 4.320 0.000 0.000 0.227 15 A C 1.401 179.000 177.584 0.024 0.000 0.423 15 A CA 1.656 53.711 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 0.884 116.597 115.700 0.021 0.000 3.530 16 S HA 0.560 5.030 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 58.788 58.200 0.018 0.000 0.946 16 S CB -0.134 63.075 63.200 0.014 0.000 1.501 16 S HN 1.896 nan 8.310 nan 0.000 0.498 17 G N 2.165 110.979 108.800 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 -0.338 174.578 174.900 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 -1.573 118.951 120.500 0.041 0.000 3.173 18 R HA 0.817 5.157 4.340 0.000 0.000 0.225 18 R C -0.976 175.360 176.300 0.060 0.000 1.587 18 R CA -0.632 55.486 56.100 0.030 0.000 1.033 18 R CB 1.654 31.961 30.300 0.012 0.000 1.804 18 R HN 0.778 nan 8.270 nan 0.000 0.526 19 A N 0.573 123.425 122.820 0.052 0.000 2.512 19 A HA 0.276 4.596 4.320 0.000 0.000 0.290 19 A C -1.734 175.905 177.584 0.092 0.000 1.041 19 A CA -0.663 51.437 52.037 0.105 0.000 0.911 19 A CB 0.291 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 3.374 123.679 120.300 0.008 0.000 2.758 20 Y HA 0.192 4.742 4.550 0.000 0.000 0.351 20 Y C 1.040 176.957 175.900 0.028 0.000 1.214 20 Y CA -0.047 58.055 58.100 0.002 0.000 1.983 20 Y CB -0.893 37.547 38.460 -0.034 0.000 2.062 20 Y HN 0.537 nan 8.280 nan 0.000 0.416 21 I N 1.004 121.645 120.570 0.119 0.000 3.094 21 I HA -0.082 4.088 4.170 0.000 0.000 0.291 21 I C 0.553 176.807 176.117 0.228 0.000 1.250 21 I CA 0.840 62.220 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 0.442 nan 8.210 nan 0.000 0.599 22 H N 1.719 120.825 119.070 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 -0.362 55.720 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 0.516 123.178 122.820 -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 1.213 20.166 19.000 -0.078 0.000 1.277 23 A HN 0.795 nan 8.150 nan 0.000 0.411 24 S N -0.259 115.409 115.700 -0.052 0.000 2.596 24 S HA 0.581 5.051 4.470 0.000 0.000 0.270 24 S C 0.308 174.950 174.600 0.070 0.000 1.155 24 S CA -0.103 58.100 58.200 0.004 0.000 0.827 24 S CB 0.814 64.028 63.200 0.022 0.000 1.130 24 S HN 1.639 nan 8.310 nan 0.000 0.467 25 Y N 3.597 123.897 120.300 -0.000 0.000 2.118 25 Y HA -0.108 4.442 4.550 0.000 0.000 0.260 25 Y C 1.839 177.754 175.900 0.026 0.000 1.087 25 Y CA 2.957 61.065 58.100 0.014 0.000 1.075 25 Y CB -1.307 37.163 38.460 0.016 0.000 0.995 25 Y HN 0.852 nan 8.280 nan 0.000 0.475 26 N N 0.492 119.000 118.700 -0.319 0.000 2.036 26 N HA -0.214 4.526 4.740 0.000 0.000 0.199 26 N C 0.520 175.917 175.510 -0.188 0.000 1.036 26 N CA 1.936 54.777 53.050 -0.349 0.000 0.870 26 N CB -0.447 37.991 38.487 -0.081 0.000 1.055 26 N HN 0.407 nan 8.380 nan 0.000 0.436 27 N N -2.086 116.577 118.700 -0.062 0.000 3.201 27 N HA 0.527 5.267 4.740 0.000 0.000 0.344 27 N C -1.716 173.805 175.510 0.019 0.000 1.465 27 N CA -0.524 52.522 53.050 -0.006 0.000 0.731 27 N CB 1.634 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 0.500 4.850 4.350 0.000 0.000 0.327 28 T C -1.421 173.337 174.700 0.098 0.000 1.360 28 T CA -0.451 61.686 62.100 0.062 0.000 1.055 28 T CB 0.836 69.731 68.868 0.046 0.000 1.261 28 T HN 0.467 nan 8.240 nan 0.000 0.485 29 I N 2.386 123.034 120.570 0.130 0.000 2.548 29 I HA 0.616 4.786 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 -0.810 60.579 61.300 0.149 0.000 1.049 29 I CB 1.162 39.240 38.000 0.130 0.000 1.232 29 I HN 0.407 nan 8.210 nan 0.000 0.429 30 V N 5.831 125.834 119.914 0.148 0.000 2.567 30 V HA 0.469 4.589 4.120 0.000 0.000 0.289 30 V C 0.256 176.433 176.094 0.138 0.000 1.049 30 V CA -0.179 62.203 62.300 0.137 0.000 0.969 30 V CB 1.528 33.412 31.823 0.102 0.000 0.995 30 V HN 0.767 nan 8.190 nan 0.000 0.471 31 T N 5.674 120.309 114.554 0.135 0.000 2.823 31 T HA 0.631 4.981 4.350 0.000 0.000 0.279 31 T C -0.523 174.261 174.700 0.139 0.000 0.998 31 T CA -0.343 61.830 62.100 0.120 0.000 0.994 31 T CB 1.252 70.178 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 0.767 176.929 176.117 0.073 0.000 1.033 32 I CA -0.656 60.702 61.300 0.095 0.000 1.123 32 I CB 0.534 38.569 38.000 0.060 0.000 1.237 32 I HN 0.798 nan 8.210 nan 0.000 0.460 33 T N 1.879 116.506 114.554 0.122 0.000 2.804 33 T HA 0.608 4.958 4.350 0.000 0.000 0.272 33 T C -0.247 174.503 174.700 0.083 0.000 0.986 33 T CA -0.661 61.481 62.100 0.070 0.000 0.999 33 T CB 2.260 71.139 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 -2.039 174.308 176.300 0.080 0.000 1.118 34 D CA -2.108 51.923 54.000 0.052 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 0.206 177.546 177.300 0.068 0.000 1.139 35 P CA 1.632 64.765 63.100 0.056 0.000 0.790 35 P CB 0.091 31.812 31.700 0.035 0.000 0.757 36 D N -4.847 115.597 120.400 0.072 0.000 2.510 36 D HA 0.179 4.819 4.640 0.000 0.000 0.234 36 D C 1.336 177.679 176.300 0.072 0.000 1.178 36 D CA 0.666 54.708 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 0.127 108.959 108.800 0.053 0.000 3.876 37 G HA2 -0.165 3.795 3.960 0.000 0.000 0.203 37 G HA3 -0.165 3.795 3.960 0.000 0.000 0.203 37 G C -0.388 174.414 174.900 -0.163 0.000 1.162 37 G CA -0.548 44.505 45.100 -0.079 0.000 0.903 37 G HN 0.178 nan 8.290 nan 0.000 0.390 38 N N 3.938 122.585 118.700 -0.088 0.000 2.414 38 N HA 0.338 5.078 4.740 0.000 0.000 0.268 38 N C -1.412 174.047 175.510 -0.085 0.000 1.286 38 N CA -0.216 52.781 53.050 -0.089 0.000 0.896 38 N CB 1.416 39.870 38.487 -0.054 0.000 1.093 38 N HN 0.337 nan 8.380 nan 0.000 0.480 39 P HA 0.049 nan 4.420 nan 0.000 0.321 39 P C 0.224 177.501 177.300 -0.039 0.000 1.338 39 P CA 0.356 63.413 63.100 -0.072 0.000 0.764 39 P CB 1.092 32.742 31.700 -0.083 0.000 1.641 40 I N -2.967 117.595 120.570 -0.013 0.000 2.926 40 I HA 0.082 4.252 4.170 0.000 0.000 0.288 40 I C 1.218 177.355 176.117 0.033 0.000 0.901 40 I CA 0.422 61.709 61.300 -0.021 0.000 2.327 40 I CB 0.246 38.221 38.000 -0.041 0.000 1.697 40 I HN 0.403 nan 8.210 nan 0.000 0.450 41 T N -2.000 112.605 114.554 0.086 0.000 2.538 41 T HA 0.433 4.783 4.350 0.000 0.000 0.216 41 T C -1.849 173.086 174.700 0.391 0.000 0.763 41 T CA -0.493 61.738 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 0.463 nan 8.240 nan 0.000 0.466 42 W N -0.487 120.801 121.300 -0.020 0.000 3.298 42 W HA 0.771 5.431 4.660 0.000 0.000 0.302 42 W C -1.554 174.962 176.519 -0.005 0.000 1.255 42 W CA -0.941 56.398 57.345 -0.010 0.000 1.196 42 W CB 0.497 29.952 29.460 -0.008 0.000 1.364 42 W HN 0.928 nan 8.180 nan 0.000 0.566 43 S N 0.935 116.686 115.700 0.084 0.000 2.638 43 S HA 0.849 5.319 4.470 0.000 0.000 0.274 43 S C -0.825 173.809 174.600 0.057 0.000 1.157 43 S CA 0.331 58.496 58.200 -0.058 0.000 0.826 43 S CB 1.540 64.698 63.200 -0.070 0.000 1.139 43 S HN 1.438 nan 8.310 nan 0.000 0.474 44 S N 0.481 116.184 115.700 0.005 0.000 2.683 44 S HA 0.637 5.107 4.470 0.000 0.000 0.269 44 S C 0.495 175.084 174.600 -0.017 0.000 1.165 44 S CA -0.096 58.127 58.200 0.038 0.000 0.840 44 S CB 0.603 63.872 63.200 0.115 0.000 1.169 44 S HN 1.259 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 1.051 175.919 174.900 -0.054 0.000 1.112 45 G CA 0.361 45.407 45.100 -0.089 0.000 0.793 45 G HN 1.338 nan 8.290 nan 0.000 0.526 46 G N 1.016 109.852 108.800 0.059 0.000 3.234 46 G HA2 0.243 4.203 3.960 0.000 0.000 0.221 46 G HA3 0.243 4.203 3.960 0.000 0.000 0.221 46 G C 1.258 176.234 174.900 0.126 0.000 1.229 46 G CA 0.501 45.702 45.100 0.168 0.000 0.909 46 G HN 0.224 nan 8.290 nan 0.000 0.510 47 V N 1.149 121.101 119.914 0.063 0.000 2.220 47 V HA -0.113 4.007 4.120 0.000 0.000 0.242 47 V C 1.921 178.049 176.094 0.058 0.000 1.041 47 V CA 1.100 63.425 62.300 0.042 0.000 0.990 47 V CB -0.637 31.171 31.823 -0.026 0.000 0.634 47 V HN 0.345 nan 8.190 nan 0.000 0.452 48 I N 0.396 120.992 120.570 0.043 0.000 3.194 48 I HA 0.226 4.396 4.170 0.000 0.000 0.283 48 I C 1.419 177.602 176.117 0.109 0.000 1.199 48 I CA 0.432 61.767 61.300 0.057 0.000 1.328 48 I CB -0.292 37.731 38.000 0.038 0.000 1.404 48 I HN 0.394 nan 8.210 nan 0.000 0.618 49 G N 2.709 111.569 108.800 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 -0.529 174.493 174.900 0.204 0.000 0.686 49 G CA 0.602 45.770 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 0.292 4.842 4.550 -0.000 0.000 0.280 50 Y C 0.652 176.566 175.900 0.022 0.000 1.079 50 Y CA -0.783 57.335 58.100 0.029 0.000 1.292 50 Y CB 0.405 38.892 38.460 0.045 0.000 1.126 50 Y HN 0.457 nan 8.280 nan 0.000 0.553 51 K N -0.065 120.295 120.400 -0.067 0.000 2.868 51 K HA 0.220 4.540 4.320 0.000 0.000 0.197 51 K C 1.746 178.285 176.600 -0.103 0.000 1.543 51 K CA 0.424 56.683 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 0.444 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 1.486 176.318 174.900 -0.112 0.000 1.331 52 G CA 1.754 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 -1.015 114.600 115.700 -0.141 0.000 2.497 53 S HA 0.078 4.548 4.470 0.000 0.000 0.221 53 S C 2.426 176.884 174.600 -0.235 0.000 1.037 53 S CA 0.285 58.401 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 2.083 122.350 120.500 -0.387 0.000 2.094 54 R HA -0.063 4.277 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 1.601 57.225 56.100 -0.794 0.000 0.943 54 R CB -1.216 28.365 30.300 -1.198 0.000 0.850 54 R HN 0.448 nan 8.270 nan 0.000 0.433 55 K N 0.761 120.756 120.400 -0.675 0.000 2.442 55 K HA -0.099 4.221 4.320 0.000 0.000 0.200 55 K C 1.726 178.293 176.600 -0.056 0.000 1.045 55 K CA 1.269 57.456 56.287 -0.166 0.000 0.937 55 K CB -0.448 32.010 32.500 -0.071 0.000 0.757 55 K HN 0.335 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 -0.164 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 -1.980 112.628 114.554 0.090 0.000 2.900 57 T HA 0.532 4.882 4.350 0.000 0.000 0.295 57 T C -1.767 173.063 174.700 0.216 0.000 1.044 57 T CA -1.664 60.527 62.100 0.151 0.000 0.995 57 T CB 2.687 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 -0.128 nan 4.420 nan 0.000 0.227 58 P C 0.916 178.301 177.300 0.141 0.000 1.145 58 P CA 0.677 63.855 63.100 0.129 0.000 0.769 58 P CB -0.154 31.606 31.700 0.100 0.000 0.769 59 Y N 1.193 121.512 120.300 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 1.038 59.088 58.100 -0.084 0.000 1.260 59 Y CB -1.095 37.317 38.460 -0.080 0.000 0.976 59 Y HN 0.027 nan 8.280 nan 0.000 0.548 60 A N -0.368 122.445 122.820 -0.013 0.000 1.855 60 A HA -0.069 4.251 4.320 0.000 0.000 0.215 60 A C 2.436 179.977 177.584 -0.071 0.000 1.191 60 A CA 1.672 53.668 52.037 -0.069 0.000 0.613 60 A CB -1.295 17.787 19.000 0.136 0.000 0.829 60 A HN 0.371 nan 8.150 nan 0.000 0.442 61 A N -0.869 121.937 122.820 -0.022 0.000 2.125 61 A HA -0.137 4.183 4.320 0.000 0.000 0.219 61 A C 2.072 179.609 177.584 -0.079 0.000 1.156 61 A CA 1.610 53.631 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 -0.402 119.308 119.800 -0.151 0.000 1.916 62 Q HA -0.014 4.326 4.340 0.000 0.000 0.203 62 Q C 0.948 176.812 176.000 -0.226 0.000 0.983 62 Q CA 0.978 56.637 55.803 -0.239 0.000 0.846 62 Q CB -0.233 28.211 28.738 -0.491 0.000 0.909 62 Q HN 0.548 nan 8.270 nan 0.000 0.427 63 L N 1.241 122.296 121.223 -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 -0.019 54.696 54.840 -0.209 0.000 1.226 63 L CB -0.015 41.905 42.059 -0.231 0.000 1.475 63 L HN 0.370 nan 8.230 nan 0.000 0.428 64 A N 0.394 123.153 122.820 -0.102 0.000 2.127 64 A HA 0.348 4.668 4.320 0.000 0.000 0.204 64 A C 1.965 179.519 177.584 -0.049 0.000 1.243 64 A CA 0.727 52.729 52.037 -0.060 0.000 0.887 64 A CB 0.156 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 -0.384 122.403 122.820 -0.055 0.000 2.115 65 A HA 0.358 4.678 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 0.266 52.277 52.037 -0.043 0.000 0.787 65 A CB -0.366 18.613 19.000 -0.036 0.000 0.858 65 A HN 0.345 nan 8.150 nan 0.000 0.474 66 L N -0.073 121.110 121.223 -0.068 0.000 2.711 66 L HA -0.025 4.315 4.340 0.000 0.000 0.242 66 L C 0.577 177.407 176.870 -0.068 0.000 1.153 66 L CA 0.398 55.197 54.840 -0.068 0.000 0.898 66 L CB -0.115 41.894 42.059 -0.083 0.000 1.044 66 L HN 0.296 nan 8.230 nan 0.000 0.437 67 D N -1.500 118.857 120.400 -0.072 0.000 2.318 67 D HA 0.121 4.761 4.640 0.000 0.000 0.294 67 D C 2.031 178.280 176.300 -0.086 0.000 1.091 67 D CA 0.710 54.658 54.000 -0.086 0.000 0.883 67 D CB 0.168 40.904 40.800 -0.108 0.000 1.545 67 D HN 0.088 nan 8.370 nan 0.000 0.513 68 A N 1.532 124.311 122.820 -0.068 0.000 1.898 68 A HA 0.069 4.389 4.320 0.000 0.000 0.216 68 A C 2.262 179.825 177.584 -0.035 0.000 1.181 68 A CA 2.082 54.087 52.037 -0.054 0.000 0.620 68 A CB -0.689 18.294 19.000 -0.027 0.000 0.819 68 A HN 0.187 nan 8.150 nan 0.000 0.442 69 A N 0.116 122.919 122.820 -0.028 0.000 2.032 69 A HA -0.230 4.090 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 1.990 54.019 52.037 -0.013 0.000 0.645 69 A CB -0.491 18.499 19.000 -0.016 0.000 0.807 69 A HN 0.614 nan 8.150 nan 0.000 0.453 70 K N -0.843 119.542 120.400 -0.026 0.000 2.009 70 K HA -0.142 4.178 4.320 0.000 0.000 0.210 70 K C 1.094 177.693 176.600 -0.002 0.000 1.049 70 K CA 1.674 57.948 56.287 -0.022 0.000 0.929 70 K CB -0.074 32.398 32.500 -0.047 0.000 0.714 70 K HN 0.247 nan 8.250 nan 0.000 0.440 71 K N -0.871 119.520 120.400 -0.015 0.000 3.122 71 K HA 0.274 4.594 4.320 0.000 0.000 0.193 71 K C -0.653 175.949 176.600 0.003 0.000 1.141 71 K CA -0.041 56.251 56.287 0.008 0.000 0.975 71 K CB 0.960 33.438 32.500 -0.036 0.000 1.173 71 K HN 0.167 nan 8.250 nan 0.000 0.546 72 A N 0.683 123.525 122.820 0.038 0.000 1.429 72 A HA 0.111 4.431 4.320 0.000 0.000 0.212 72 A C 0.482 178.107 177.584 0.068 0.000 1.863 72 A CA -0.290 51.765 52.037 0.030 0.000 1.494 72 A CB -0.073 18.931 19.000 0.006 0.000 1.413 72 A HN 0.294 nan 8.150 nan 0.000 0.338 73 M N 1.648 121.280 119.600 0.053 0.000 2.752 73 M HA 0.436 4.916 4.480 0.000 0.000 0.216 73 M C 1.126 177.464 176.300 0.064 0.000 1.261 73 M CA 0.674 56.004 55.300 0.050 0.000 1.020 73 M CB -0.739 31.875 32.600 0.024 0.000 1.686 73 M HN 0.595 nan 8.290 nan 0.000 0.447 74 A N -1.176 121.717 122.820 0.122 0.000 2.013 74 A HA 0.078 4.398 4.320 0.000 0.000 0.204 74 A C 0.505 178.144 177.584 0.092 0.000 1.262 74 A CA 0.220 52.320 52.037 0.104 0.000 0.800 74 A CB -0.022 19.064 19.000 0.143 0.000 0.909 74 A HN 0.440 nan 8.150 nan 0.000 0.472 75 Y N 1.390 121.688 120.300 -0.004 0.000 2.955 75 Y HA 0.422 4.972 4.550 0.000 0.000 0.386 75 Y C 1.336 177.237 175.900 0.001 0.000 1.069 75 Y CA -0.489 57.610 58.100 -0.001 0.000 1.764 75 Y CB -0.625 37.836 38.460 0.002 0.000 1.646 75 Y HN 0.398 nan 8.280 nan 0.000 0.486 76 G N 2.040 110.899 108.800 0.097 0.000 2.387 76 G HA2 -0.225 3.735 3.960 0.000 0.000 0.270 76 G HA3 -0.225 3.735 3.960 0.000 0.000 0.270 76 G C -0.450 174.490 174.900 0.066 0.000 0.957 76 G CA -0.204 44.933 45.100 0.061 0.000 1.352 76 G HN 0.171 nan 8.290 nan 0.000 0.457 77 M N 1.141 120.775 119.600 0.057 0.000 2.073 77 M HA 0.279 4.759 4.480 0.000 0.000 0.261 77 M C 0.457 176.775 176.300 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 34.133 32.600 0.050 0.000 1.893 77 M HN 0.483 nan 8.290 nan 0.000 0.440 78 Q N 0.232 120.046 119.800 0.022 0.000 2.139 78 Q HA 0.258 4.598 4.340 0.000 0.000 0.219 78 Q C 0.019 176.027 176.000 0.012 0.000 0.805 78 Q CA -0.127 55.685 55.803 0.015 0.000 1.024 78 Q CB 1.544 30.288 28.738 0.011 0.000 1.163 78 Q HN 0.549 nan 8.270 nan 0.000 0.485 79 S N 0.681 116.390 115.700 0.015 0.000 2.775 79 S HA 0.494 4.964 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 -0.423 57.784 58.200 0.012 0.000 1.081 79 S CB 0.918 64.124 63.200 0.011 0.000 1.054 79 S HN 0.003 nan 8.310 nan 0.000 0.482 80 V N 4.019 123.939 119.914 0.011 0.000 2.735 80 V HA 0.461 4.581 4.120 0.000 0.000 0.310 80 V C -0.004 176.092 176.094 0.004 0.000 1.061 80 V CA -1.022 61.285 62.300 0.012 0.000 0.913 80 V CB 1.965 33.798 31.823 0.016 0.000 1.005 80 V HN 0.929 nan 8.190 nan 0.000 0.428 81 D N 2.840 123.239 120.400 -0.002 0.000 2.368 81 D HA 0.367 5.007 4.640 0.000 0.000 0.240 81 D C -0.775 175.514 176.300 -0.019 0.000 1.169 81 D CA 0.230 54.220 54.000 -0.017 0.000 0.906 81 D CB 1.360 42.140 40.800 -0.034 0.000 1.187 81 D HN 0.282 nan 8.370 nan 0.000 0.435 82 V N 3.676 123.575 119.914 -0.024 0.000 2.569 82 V HA 0.442 4.562 4.120 0.000 0.000 0.301 82 V C -0.231 175.847 176.094 -0.027 0.000 1.044 82 V CA -0.637 61.652 62.300 -0.019 0.000 0.874 82 V CB 1.105 32.923 31.823 -0.008 0.000 1.002 82 V HN 0.534 nan 8.190 nan 0.000 0.424 83 I N 4.087 124.639 120.570 -0.031 0.000 2.802 83 I HA 0.535 4.705 4.170 0.000 0.000 0.298 83 I C -0.768 175.346 176.117 -0.005 0.000 1.176 83 I CA -1.171 60.111 61.300 -0.031 0.000 1.025 83 I CB 2.645 40.604 38.000 -0.068 0.000 1.243 83 I HN 0.253 nan 8.210 nan 0.000 0.424 84 V N 5.005 124.921 119.914 0.005 0.000 2.407 84 V HA 0.517 4.637 4.120 0.000 0.000 0.278 84 V C 0.080 176.196 176.094 0.036 0.000 1.037 84 V CA -0.466 61.846 62.300 0.020 0.000 0.900 84 V CB 1.102 32.933 31.823 0.012 0.000 0.983 84 V HN 0.648 nan 8.190 nan 0.000 0.459 85 R N 2.517 123.055 120.500 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 0.102 56.264 56.100 0.104 0.000 0.897 85 R CB 2.114 32.633 30.300 0.365 0.000 1.192 85 R HN 1.122 nan 8.270 nan 0.000 0.457 86 G N 1.200 109.908 108.800 -0.152 0.000 2.881 86 G HA2 -0.250 3.710 3.960 0.000 0.000 0.681 86 G HA3 -0.250 3.710 3.960 0.000 0.000 0.681 86 G C -0.707 174.118 174.900 -0.125 0.000 1.567 86 G CA -0.605 44.333 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 0.943 175.650 174.700 0.012 0.000 1.001 87 T CA 0.481 62.575 62.100 -0.012 0.000 0.950 87 T CB 1.248 70.127 68.868 0.019 0.000 0.955 87 T HN 1.272 nan 8.240 nan 0.000 0.471 88 G N 1.062 109.869 108.800 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 1.067 176.002 174.900 0.058 0.000 1.158 88 G CA -0.559 44.558 45.100 0.028 0.000 0.899 88 G HN 0.727 nan 8.290 nan 0.000 0.502 89 A N -0.212 122.631 122.820 0.038 0.000 2.084 89 A HA 0.331 4.651 4.320 0.000 0.000 0.221 89 A C 1.510 179.124 177.584 0.051 0.000 1.161 89 A CA 1.832 53.886 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 2.019 nan 8.150 nan 0.000 0.457 90 G N -0.876 107.952 108.800 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 0.091 45.221 45.100 0.050 0.000 0.527 90 G HN 0.317 nan 8.290 nan 0.000 0.244 91 R N 0.722 121.240 120.500 0.030 0.000 2.285 91 R HA -0.033 4.307 4.340 0.000 0.000 0.213 91 R C 1.110 177.421 176.300 0.017 0.000 1.068 91 R CA 1.202 57.314 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 1.145 121.359 120.200 0.024 0.000 2.065 92 E HA -0.222 4.128 4.350 0.000 0.000 0.201 92 E C 2.021 178.629 176.600 0.013 0.000 1.016 92 E CA 1.515 57.929 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 -0.164 119.643 119.800 0.012 0.000 2.119 93 Q HA -0.067 4.273 4.340 0.000 0.000 0.201 93 Q C 2.206 178.181 176.000 -0.040 0.000 0.972 93 Q CA 1.178 56.968 55.803 -0.022 0.000 0.847 93 Q CB -0.272 28.442 28.738 -0.040 0.000 0.903 93 Q HN 0.278 nan 8.270 nan 0.000 0.433 94 A N 0.888 123.694 122.820 -0.023 0.000 2.024 94 A HA -0.149 4.171 4.320 0.000 0.000 0.220 94 A C 2.101 179.675 177.584 -0.016 0.000 1.164 94 A CA 0.892 52.916 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 -0.949 119.615 120.570 -0.010 0.000 2.286 95 I HA -0.262 3.908 4.170 0.000 0.000 0.248 95 I C 2.573 178.681 176.117 -0.015 0.000 1.115 95 I CA 1.135 62.431 61.300 -0.007 0.000 1.392 95 I CB -0.382 37.618 38.000 -0.001 0.000 1.065 95 I HN 0.286 nan 8.210 nan 0.000 0.418 96 R N 0.963 121.449 120.500 -0.024 0.000 2.211 96 R HA -0.134 4.206 4.340 0.000 0.000 0.240 96 R C 2.000 178.280 176.300 -0.033 0.000 1.144 96 R CA 1.271 57.352 56.100 -0.031 0.000 0.992 96 R CB -0.385 29.886 30.300 -0.049 0.000 0.869 96 R HN 0.359 nan 8.270 nan 0.000 0.462 97 A N 0.934 123.734 122.820 -0.034 0.000 2.261 97 A HA 0.055 4.375 4.320 0.000 0.000 0.208 97 A C 1.262 178.836 177.584 -0.017 0.000 1.223 97 A CA 0.172 52.191 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 0.127 nan 8.150 nan 0.000 0.483 98 L N -1.307 119.908 121.223 -0.014 0.000 2.498 98 L HA -0.080 4.260 4.340 0.000 0.000 0.159 98 L C 2.182 179.047 176.870 -0.009 0.000 0.961 98 L CA 0.251 55.086 54.840 -0.009 0.000 1.333 98 L CB -0.149 41.906 42.059 -0.007 0.000 1.855 98 L HN 0.348 nan 8.230 nan 0.000 0.451 99 Q N -0.233 119.563 119.800 -0.006 0.000 2.376 99 Q HA -0.179 4.161 4.340 0.000 0.000 0.211 99 Q C 1.773 177.769 176.000 -0.008 0.000 0.986 99 Q CA 1.270 57.070 55.803 -0.006 0.000 0.886 99 Q CB -0.337 28.398 28.738 -0.004 0.000 0.927 99 Q HN 0.646 nan 8.270 nan 0.000 0.457 100 A N 0.564 123.378 122.820 -0.011 0.000 2.186 100 A HA -0.136 4.184 4.320 0.000 0.000 0.219 100 A C 1.800 179.374 177.584 -0.016 0.000 1.159 100 A CA 1.464 53.492 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 0.378 nan 8.150 nan 0.000 0.467 101 S N -2.112 113.579 115.700 -0.015 0.000 2.578 101 S HA 0.454 4.924 4.470 0.000 0.000 0.231 101 S C 0.884 175.478 174.600 -0.010 0.000 0.994 101 S CA 0.419 58.610 58.200 -0.016 0.000 0.956 101 S CB -0.177 63.011 63.200 -0.019 0.000 0.870 101 S HN 1.852 nan 8.310 nan 0.000 0.494 102 G N 1.450 110.246 108.800 -0.007 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 -0.319 174.580 174.900 -0.001 0.000 1.021 102 G CA 0.450 45.547 45.100 -0.004 0.000 1.333 102 G HN 0.491 nan 8.290 nan 0.000 0.508 103 L N -0.571 120.652 121.223 -0.001 0.000 3.136 103 L HA 0.831 5.171 4.340 0.000 0.000 0.225 103 L C 0.265 177.136 176.870 0.003 0.000 2.010 103 L CA -0.966 53.876 54.840 0.002 0.000 2.244 103 L CB 1.066 43.126 42.059 0.002 0.000 2.217 103 L HN 0.501 nan 8.230 nan 0.000 0.579 104 Q N 0.079 119.880 119.800 0.003 0.000 2.702 104 Q HA 0.518 4.858 4.340 0.000 0.000 0.289 104 Q C -2.254 173.746 176.000 0.001 0.000 0.923 104 Q CA -0.332 55.472 55.803 0.002 0.000 0.787 104 Q CB 2.986 31.726 28.738 0.004 0.000 1.476 104 Q HN 0.329 nan 8.270 nan 0.000 0.402 105 V N 1.594 121.507 119.914 -0.001 0.000 3.113 105 V HA 0.635 4.755 4.120 0.000 0.000 0.316 105 V C 0.252 176.344 176.094 -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 0.654 177.246 176.600 -0.012 0.000 1.667 106 K CA 0.748 57.028 56.287 -0.011 0.000 0.923 106 K CB 0.817 33.307 32.500 -0.017 0.000 2.066 106 K HN 0.862 nan 8.250 nan 0.000 0.357 107 S N 0.331 116.021 115.700 -0.017 0.000 2.690 107 S HA 0.472 4.942 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 -0.685 57.505 58.200 -0.016 0.000 1.013 107 S CB 1.110 64.296 63.200 -0.023 0.000 1.053 107 S HN 0.298 nan 8.310 nan 0.000 0.539 108 I N 0.555 121.120 120.570 -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 -0.205 61.092 61.300 -0.005 0.000 1.122 108 I CB 0.078 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 2.768 122.676 119.914 -0.009 0.000 2.625 109 V HA -0.149 3.971 4.120 0.000 0.000 0.305 109 V C -0.124 175.969 176.094 -0.003 0.000 1.055 109 V CA 0.825 63.121 62.300 -0.008 0.000 1.209 109 V CB 0.028 31.841 31.823 -0.016 0.000 0.877 109 V HN 0.378 nan 8.190 nan 0.000 0.489 110 D N 3.399 123.801 120.400 0.003 0.000 2.386 110 D HA 0.513 5.153 4.640 0.000 0.000 0.247 110 D C -1.042 175.265 176.300 0.012 0.000 1.336 110 D CA -0.440 53.565 54.000 0.008 0.000 0.976 110 D CB 1.264 42.069 40.800 0.008 0.000 1.257 110 D HN 0.588 nan 8.370 nan 0.000 0.570 111 D N 1.011 121.421 120.400 0.016 0.000 2.566 111 D HA 0.756 5.396 4.640 0.000 0.000 0.254 111 D C -0.885 175.430 176.300 0.025 0.000 1.090 111 D CA -0.518 53.495 54.000 0.021 0.000 1.034 111 D CB 2.070 42.884 40.800 0.022 0.000 1.434 111 D HN 0.115 nan 8.370 nan 0.000 0.509 112 T N 0.916 115.484 114.554 0.025 0.000 3.435 112 T HA 0.431 4.781 4.350 0.000 0.000 0.344 112 T C -2.657 172.055 174.700 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 -1.140 176.147 177.300 -0.021 0.000 1.223 113 P CA -0.457 62.642 63.100 -0.002 0.000 0.784 113 P CB 1.120 32.833 31.700 0.022 0.000 0.923 114 V N 2.445 122.311 119.914 -0.081 0.000 2.950 114 V HA 0.339 4.459 4.120 0.000 0.000 0.295 114 V C -2.856 173.131 176.094 -0.179 0.000 1.297 114 V CA -1.539 60.717 62.300 -0.073 0.000 0.962 114 V CB 2.011 33.825 31.823 -0.015 0.000 1.081 114 V HN 0.489 nan 8.190 nan 0.000 0.432 115 P HA 0.430 nan 4.420 nan 0.000 0.276 115 P C -0.836 176.469 177.300 0.007 0.000 1.243 115 P CA -0.124 62.931 63.100 -0.074 0.000 0.768 115 P CB 0.149 31.829 31.700 -0.033 0.000 0.856 116 H N 3.984 123.087 119.070 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 -0.988 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 0.560 119.368 118.700 0.180 0.000 2.828 117 N HA -0.181 4.559 4.740 0.000 0.000 0.248 117 N C 1.560 177.107 175.510 0.062 0.000 1.044 117 N CA 0.742 53.864 53.050 0.119 0.000 0.851 117 N CB -1.044 37.514 38.487 0.119 0.000 1.136 117 N HN 0.694 nan 8.380 nan 0.000 0.572 118 G N -0.586 108.246 108.800 0.053 0.000 2.499 118 G HA2 -0.104 3.856 3.960 0.000 0.000 0.221 118 G HA3 -0.104 3.856 3.960 0.000 0.000 0.221 118 G C 0.948 175.847 174.900 -0.001 0.000 1.109 118 G CA 1.405 46.520 45.100 0.024 0.000 0.749 118 G HN 0.570 nan 8.290 nan 0.000 0.568 119 C N -2.827 116.460 119.300 -0.022 0.000 3.274 119 C HA 0.736 5.196 4.460 0.000 0.000 0.371 119 C C 0.092 175.042 174.990 -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 29.138 27.740 -0.059 0.000 2.851 119 C HN 0.280 nan 8.230 nan 0.000 0.456 120 R N 1.499 121.950 120.500 -0.081 0.000 2.247 120 R HA 0.438 4.778 4.340 0.000 0.000 0.329 120 R C -1.657 174.545 176.300 -0.164 0.000 1.014 120 R CA -0.656 55.386 56.100 -0.098 0.000 0.907 120 R CB 0.715 30.979 30.300 -0.060 0.000 1.146 120 R HN 0.687 nan 8.270 nan 0.000 0.499 121 P HA 0.023 nan 4.420 nan 0.000 0.313 121 P C -0.779 176.369 177.300 -0.252 0.000 1.419 121 P CA 0.104 62.950 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 -0.320 119.936 120.400 -0.239 0.000 2.520 122 K HA 0.174 4.494 4.320 0.000 0.000 0.256 122 K C 1.466 178.054 176.600 -0.021 0.000 1.033 122 K CA -0.794 55.445 56.287 -0.080 0.000 1.007 122 K CB 0.367 32.855 32.500 -0.020 0.000 1.330 122 K HN 0.061 nan 8.250 nan 0.000 0.507 123 K N 0.589 120.995 120.400 0.010 0.000 2.089 123 K HA -0.184 4.136 4.320 0.000 0.000 0.210 123 K C 0.317 176.951 176.600 0.057 0.000 1.048 123 K CA 1.658 57.960 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 0.576 nan 8.250 nan 0.000 0.448 124 K N -0.955 119.503 120.400 0.097 0.000 2.259 124 K HA 0.283 4.603 4.320 0.000 0.000 0.252 124 K C -1.175 175.606 176.600 0.302 0.000 0.936 124 K CA -0.540 55.829 56.287 0.136 0.000 0.810 124 K CB 1.035 33.586 32.500 0.084 0.000 1.143 124 K HN 0.085 nan 8.250 nan 0.000 0.427 125 F N 2.048 121.995 119.950 -0.005 0.000 3.321 125 F HA 0.188 4.715 4.527 0.000 0.000 0.360 125 F C -0.223 175.577 175.800 0.001 0.000 1.243 125 F CA -0.251 57.748 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 0.451 nan 8.300 nan 0.000 0.482 126 R N 0.077 120.614 120.500 0.061 0.000 3.288 126 R HA 0.546 4.886 4.340 0.000 0.000 0.245 126 R C -0.584 175.708 176.300 -0.013 0.000 1.436 126 R CA -0.971 55.139 56.100 0.016 0.000 1.036 126 R CB 0.547 30.879 30.300 0.054 0.000 1.500 126 R HN -0.240 nan 8.270 nan 0.000 0.493 127 K N -0.610 119.786 120.400 -0.007 0.000 5.226 127 K HA -0.167 4.153 4.320 0.000 0.000 0.572 127 K C -0.925 175.659 176.600 -0.027 0.000 2.579 127 K CA 0.972 57.252 56.287 -0.012 0.000 2.030 127 K CB -0.740 31.756 32.500 -0.005 0.000 2.527 127 K HN 0.851 nan 8.250 nan 0.000 0.150 128 A N 1.196 124.002 122.820 -0.022 0.000 2.347 128 A HA 0.854 5.174 4.320 0.000 0.000 0.301 128 A C 0.088 177.659 177.584 -0.022 0.000 1.163 128 A CA 0.852 52.873 52.037 -0.027 0.000 0.860 128 A CB 1.071 20.056 19.000 -0.024 0.000 1.367 128 A HN 2.105 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