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 1voq_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 0.915 121.476 120.500 0.102 0.000 2.009 12 R HA 0.142 4.482 4.340 -0.000 0.000 0.206 12 R C -0.083 176.260 176.300 0.071 0.000 1.356 12 R CA 0.177 56.315 56.100 0.062 0.000 1.088 12 R CB 0.208 30.531 30.300 0.038 0.000 0.959 12 R HN -0.049 nan 8.270 nan 0.000 0.469 13 Q N -0.220 119.637 119.800 0.096 0.000 2.494 13 Q HA -0.137 4.203 4.340 -0.000 0.000 0.272 13 Q C 1.029 177.060 176.000 0.051 0.000 1.145 13 Q CA 0.750 56.601 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 -1.485 118.456 119.914 0.045 0.000 2.809 14 V HA -0.101 4.019 4.120 -0.000 0.000 0.256 14 V C 2.044 178.156 176.094 0.030 0.000 1.080 14 V CA 2.115 64.435 62.300 0.033 0.000 1.102 14 V CB -0.682 31.159 31.823 0.029 0.000 0.705 14 V HN 0.726 nan 8.190 nan 0.000 0.475 15 A N 0.150 122.991 122.820 0.035 0.000 1.691 15 A HA -0.318 4.002 4.320 -0.000 0.000 0.227 15 A C 1.403 179.001 177.584 0.024 0.000 0.423 15 A CA 1.659 53.714 52.037 0.030 0.000 1.102 15 A CB -2.233 16.781 19.000 0.024 0.000 1.455 15 A HN 1.353 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 0.559 5.029 4.470 -0.000 0.000 0.279 16 S C 0.451 175.063 174.600 0.020 0.000 1.280 16 S CA 0.577 58.788 58.200 0.018 0.000 0.946 16 S CB -0.142 63.066 63.200 0.014 0.000 1.501 16 S HN 1.894 nan 8.310 nan 0.000 0.498 17 G N 2.155 110.969 108.800 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 -0.331 174.585 174.900 0.027 0.000 1.336 17 G CA -1.306 43.812 45.100 0.029 0.000 1.056 17 G HN 0.580 nan 8.290 nan 0.000 0.522 18 R N -1.563 118.961 120.500 0.041 0.000 3.173 18 R HA 0.817 5.157 4.340 -0.000 0.000 0.225 18 R C -0.969 175.367 176.300 0.060 0.000 1.587 18 R CA -0.628 55.490 56.100 0.030 0.000 1.033 18 R CB 1.639 31.946 30.300 0.011 0.000 1.804 18 R HN 0.777 nan 8.270 nan 0.000 0.526 19 A N 0.569 123.421 122.820 0.052 0.000 2.512 19 A HA 0.276 4.596 4.320 -0.000 0.000 0.290 19 A C -1.736 175.902 177.584 0.091 0.000 1.041 19 A CA -0.664 51.436 52.037 0.105 0.000 0.911 19 A CB 0.292 19.330 19.000 0.063 0.000 1.407 19 A HN 0.644 nan 8.150 nan 0.000 0.398 20 Y N 3.378 123.682 120.300 0.008 0.000 2.758 20 Y HA 0.195 4.745 4.550 0.000 0.000 0.351 20 Y C 1.038 176.954 175.900 0.028 0.000 1.214 20 Y CA -0.055 58.046 58.100 0.003 0.000 1.983 20 Y CB -0.883 37.557 38.460 -0.034 0.000 2.062 20 Y HN 0.537 nan 8.280 nan 0.000 0.416 21 I N 1.013 121.654 120.570 0.119 0.000 3.094 21 I HA -0.082 4.088 4.170 -0.000 0.000 0.291 21 I C 0.552 176.806 176.117 0.228 0.000 1.250 21 I CA 0.837 62.218 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 1.721 120.826 119.070 0.060 0.000 2.928 22 H HA 0.858 5.414 4.556 0.000 0.000 0.285 22 H C -1.474 173.884 175.328 0.049 0.000 1.438 22 H CA -0.362 55.719 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 0.513 123.176 122.820 -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 1.209 20.162 19.000 -0.078 0.000 1.277 23 A HN 0.796 nan 8.150 nan 0.000 0.411 24 S N -0.254 115.414 115.700 -0.052 0.000 2.596 24 S HA 0.582 5.052 4.470 -0.000 0.000 0.270 24 S C 0.306 174.948 174.600 0.070 0.000 1.155 24 S CA -0.101 58.102 58.200 0.004 0.000 0.827 24 S CB 0.812 64.025 63.200 0.022 0.000 1.130 24 S HN 1.641 nan 8.310 nan 0.000 0.467 25 Y N 3.592 123.891 120.300 -0.000 0.000 2.118 25 Y HA -0.107 4.443 4.550 -0.000 0.000 0.260 25 Y C 1.840 177.756 175.900 0.026 0.000 1.087 25 Y CA 2.955 61.064 58.100 0.014 0.000 1.075 25 Y CB -1.309 37.161 38.460 0.016 0.000 0.995 25 Y HN 0.852 nan 8.280 nan 0.000 0.475 26 N N 0.495 119.002 118.700 -0.320 0.000 2.036 26 N HA -0.215 4.525 4.740 -0.000 0.000 0.199 26 N C 0.522 175.920 175.510 -0.187 0.000 1.036 26 N CA 1.940 54.781 53.050 -0.348 0.000 0.870 26 N CB -0.448 37.991 38.487 -0.080 0.000 1.055 26 N HN 0.408 nan 8.380 nan 0.000 0.436 27 N N -2.092 116.571 118.700 -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 52.523 53.050 -0.006 0.000 0.733 27 N CB 1.630 40.135 38.487 0.029 0.000 1.797 27 N HN -0.019 nan 8.380 nan 0.000 0.637 28 T N 0.429 115.012 114.554 0.049 0.000 2.942 28 T HA 0.499 4.849 4.350 -0.000 0.000 0.327 28 T C -1.425 173.334 174.700 0.097 0.000 1.360 28 T CA -0.452 61.685 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 0.468 nan 8.240 nan 0.000 0.485 29 I N 2.377 123.025 120.570 0.130 0.000 2.548 29 I HA 0.618 4.788 4.170 -0.000 0.000 0.287 29 I C -1.272 174.943 176.117 0.163 0.000 1.103 29 I CA -0.811 60.578 61.300 0.149 0.000 1.049 29 I CB 1.166 39.244 38.000 0.130 0.000 1.232 29 I HN 0.408 nan 8.210 nan 0.000 0.429 30 V N 5.833 125.836 119.914 0.148 0.000 2.509 30 V HA 0.469 4.589 4.120 -0.000 0.000 0.284 30 V C 0.256 176.432 176.094 0.138 0.000 1.047 30 V CA -0.179 62.203 62.300 0.137 0.000 0.952 30 V CB 1.529 33.414 31.823 0.102 0.000 0.988 30 V HN 0.767 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 0.630 4.980 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 -0.342 61.831 62.100 0.120 0.000 0.994 31 T CB 1.247 70.173 68.868 0.096 0.000 0.960 31 T HN 0.338 nan 8.240 nan 0.000 0.448 32 I N 4.004 124.636 120.570 0.104 0.000 2.466 32 I HA 0.335 4.505 4.170 -0.000 0.000 0.279 32 I C 0.770 176.931 176.117 0.074 0.000 1.033 32 I CA -0.656 60.701 61.300 0.095 0.000 1.123 32 I CB 0.536 38.572 38.000 0.060 0.000 1.237 32 I HN 0.797 nan 8.210 nan 0.000 0.460 33 T N 1.891 116.518 114.554 0.122 0.000 2.804 33 T HA 0.607 4.957 4.350 -0.000 0.000 0.272 33 T C -0.248 174.501 174.700 0.083 0.000 0.986 33 T CA -0.659 61.483 62.100 0.070 0.000 0.999 33 T CB 2.256 71.135 68.868 0.018 0.000 1.307 33 T HN 0.492 nan 8.240 nan 0.000 0.586 34 D N -0.483 119.952 120.400 0.057 0.000 2.437 34 D HA 0.337 4.977 4.640 -0.000 0.000 0.259 34 D C -2.042 174.305 176.300 0.079 0.000 1.118 34 D CA -2.109 51.922 54.000 0.051 0.000 1.017 34 D CB 0.244 41.057 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 0.206 177.547 177.300 0.068 0.000 1.139 35 P CA 1.633 64.766 63.100 0.055 0.000 0.790 35 P CB 0.091 31.812 31.700 0.035 0.000 0.757 36 D N -4.848 115.595 120.400 0.072 0.000 2.510 36 D HA 0.180 4.820 4.640 -0.000 0.000 0.234 36 D C 1.335 177.678 176.300 0.071 0.000 1.178 36 D CA 0.661 54.703 54.000 0.070 0.000 0.816 36 D CB 0.114 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 0.132 108.963 108.800 0.053 0.000 3.876 37 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.203 37 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.203 37 G C -0.385 174.417 174.900 -0.162 0.000 1.162 37 G CA -0.548 44.505 45.100 -0.078 0.000 0.903 37 G HN 0.178 nan 8.290 nan 0.000 0.390 38 N N 3.939 122.586 118.700 -0.088 0.000 2.414 38 N HA 0.336 5.076 4.740 -0.000 0.000 0.268 38 N C -1.410 174.049 175.510 -0.085 0.000 1.286 38 N CA -0.200 52.796 53.050 -0.089 0.000 0.896 38 N CB 1.408 39.863 38.487 -0.054 0.000 1.093 38 N HN 0.338 nan 8.380 nan 0.000 0.480 39 P HA 0.050 nan 4.420 nan 0.000 0.321 39 P C 0.227 177.504 177.300 -0.039 0.000 1.338 39 P CA 0.355 63.412 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 -2.968 117.594 120.570 -0.013 0.000 2.926 40 I HA 0.083 4.253 4.170 -0.000 0.000 0.288 40 I C 1.215 177.352 176.117 0.033 0.000 0.901 40 I CA 0.420 61.707 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 -1.853 173.082 174.700 0.391 0.000 0.763 41 T CA -0.494 61.737 62.100 0.218 0.000 1.313 41 T CB 1.424 70.318 68.868 0.042 0.000 1.592 41 T HN 0.464 nan 8.240 nan 0.000 0.466 42 W N -0.479 120.809 121.300 -0.020 0.000 3.298 42 W HA 0.771 5.431 4.660 -0.000 0.000 0.302 42 W C -1.555 174.961 176.519 -0.005 0.000 1.255 42 W CA -0.937 56.402 57.345 -0.010 0.000 1.196 42 W CB 0.495 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 0.938 116.689 115.700 0.084 0.000 2.638 43 S HA 0.849 5.319 4.470 -0.000 0.000 0.274 43 S C -0.826 173.808 174.600 0.057 0.000 1.157 43 S CA 0.332 58.497 58.200 -0.059 0.000 0.826 43 S CB 1.537 64.695 63.200 -0.071 0.000 1.139 43 S HN 1.442 nan 8.310 nan 0.000 0.474 44 S N 0.482 116.185 115.700 0.004 0.000 2.683 44 S HA 0.637 5.107 4.470 -0.000 0.000 0.269 44 S C 0.496 175.085 174.600 -0.017 0.000 1.165 44 S CA -0.096 58.127 58.200 0.038 0.000 0.840 44 S CB 0.602 63.871 63.200 0.115 0.000 1.169 44 S HN 1.262 nan 8.310 nan 0.000 0.490 45 G N -0.357 108.432 108.800 -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 1.052 175.919 174.900 -0.054 0.000 1.112 45 G CA 0.361 45.408 45.100 -0.089 0.000 0.793 45 G HN 1.338 nan 8.290 nan 0.000 0.526 46 G N 1.016 109.851 108.800 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 1.261 176.237 174.900 0.126 0.000 1.229 46 G CA 0.504 45.705 45.100 0.168 0.000 0.909 46 G HN 0.224 nan 8.290 nan 0.000 0.510 47 V N 1.154 121.106 119.914 0.063 0.000 2.220 47 V HA -0.115 4.005 4.120 -0.000 0.000 0.242 47 V C 1.922 178.051 176.094 0.058 0.000 1.041 47 V CA 1.103 63.428 62.300 0.042 0.000 0.990 47 V CB -0.640 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 0.397 120.993 120.570 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 0.434 61.769 61.300 0.057 0.000 1.328 48 I CB -0.295 37.728 38.000 0.038 0.000 1.404 48 I HN 0.394 nan 8.210 nan 0.000 0.618 49 G N 2.700 111.559 108.800 0.099 0.000 2.515 49 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.293 49 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.293 49 G C -0.529 174.494 174.900 0.205 0.000 0.686 49 G CA 0.601 45.769 45.100 0.114 0.000 1.463 49 G HN 0.585 nan 8.290 nan 0.000 0.310 50 Y N 0.638 120.954 120.300 0.026 0.000 2.681 50 Y HA 0.290 4.840 4.550 -0.000 0.000 0.280 50 Y C 0.655 176.568 175.900 0.022 0.000 1.079 50 Y CA -0.780 57.338 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 -0.083 120.277 120.400 -0.066 0.000 2.868 51 K HA 0.220 4.540 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 0.393 32.902 32.500 0.015 0.000 1.840 51 K HN 0.443 nan 8.250 nan 0.000 0.571 52 G N 1.176 109.918 108.800 -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 1.487 176.320 174.900 -0.112 0.000 1.331 52 G CA 1.755 46.805 45.100 -0.084 0.000 0.807 52 G HN 0.321 nan 8.290 nan 0.000 0.644 53 S N -1.014 114.601 115.700 -0.141 0.000 2.497 53 S HA 0.078 4.548 4.470 -0.000 0.000 0.221 53 S C 2.426 176.885 174.600 -0.235 0.000 1.037 53 S CA 0.288 58.403 58.200 -0.141 0.000 0.920 53 S CB -0.131 63.008 63.200 -0.100 0.000 0.800 53 S HN 0.266 nan 8.310 nan 0.000 0.505 54 R N 2.083 122.351 120.500 -0.387 0.000 2.094 54 R HA -0.065 4.275 4.340 -0.000 0.000 0.239 54 R C 2.159 177.898 176.300 -0.936 0.000 1.137 54 R CA 1.607 57.230 56.100 -0.795 0.000 0.943 54 R CB -1.219 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 0.766 120.760 120.400 -0.676 0.000 2.442 55 K HA -0.098 4.222 4.320 -0.000 0.000 0.200 55 K C 1.725 178.292 176.600 -0.056 0.000 1.045 55 K CA 1.261 57.449 56.287 -0.166 0.000 0.937 55 K CB -0.446 32.011 32.500 -0.071 0.000 0.757 55 K HN 0.335 nan 8.250 nan 0.000 0.474 56 G N 0.187 108.915 108.800 -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 1.023 46.083 45.100 -0.067 0.000 0.772 56 G HN 0.428 nan 8.290 nan 0.000 0.542 57 T N -1.972 112.636 114.554 0.090 0.000 2.900 57 T HA 0.531 4.881 4.350 -0.000 0.000 0.295 57 T C -1.762 173.067 174.700 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 71.651 68.868 0.161 0.000 1.072 57 T HN -0.139 nan 8.240 nan 0.000 0.473 58 P HA -0.129 nan 4.420 nan 0.000 0.227 58 P C 0.917 178.302 177.300 0.141 0.000 1.145 58 P CA 0.683 63.860 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 1.184 121.503 120.300 0.031 0.000 2.365 59 Y HA -0.193 4.357 4.550 -0.000 0.000 0.287 59 Y C 2.643 178.413 175.900 -0.217 0.000 1.162 59 Y CA 1.033 59.083 58.100 -0.083 0.000 1.260 59 Y CB -1.095 37.318 38.460 -0.079 0.000 0.976 59 Y HN 0.027 nan 8.280 nan 0.000 0.548 60 A N -0.366 122.447 122.820 -0.012 0.000 1.855 60 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 60 A C 2.435 179.976 177.584 -0.071 0.000 1.191 60 A CA 1.669 53.665 52.037 -0.068 0.000 0.613 60 A CB -1.296 17.786 19.000 0.136 0.000 0.829 60 A HN 0.370 nan 8.150 nan 0.000 0.442 61 A N -0.869 121.938 122.820 -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 1.610 53.630 52.037 -0.027 0.000 0.671 61 A CB -0.489 18.512 19.000 0.001 0.000 0.794 61 A HN 0.727 nan 8.150 nan 0.000 0.459 62 Q N -0.404 119.306 119.800 -0.151 0.000 1.916 62 Q HA -0.013 4.327 4.340 -0.000 0.000 0.203 62 Q C 0.944 176.808 176.000 -0.226 0.000 0.983 62 Q CA 0.974 56.633 55.803 -0.239 0.000 0.846 62 Q CB -0.231 28.212 28.738 -0.491 0.000 0.909 62 Q HN 0.548 nan 8.270 nan 0.000 0.427 63 L N 1.244 122.299 121.223 -0.280 0.000 2.511 63 L HA 0.111 4.451 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 -0.022 54.693 54.840 -0.209 0.000 1.226 63 L CB -0.010 41.910 42.059 -0.231 0.000 1.475 63 L HN 0.370 nan 8.230 nan 0.000 0.428 64 A N 0.411 123.169 122.820 -0.103 0.000 2.127 64 A HA 0.347 4.667 4.320 -0.000 0.000 0.204 64 A C 1.966 179.520 177.584 -0.049 0.000 1.243 64 A CA 0.728 52.730 52.037 -0.060 0.000 0.887 64 A CB 0.155 19.137 19.000 -0.031 0.000 0.933 64 A HN 0.554 nan 8.150 nan 0.000 0.479 65 A N -0.385 122.402 122.820 -0.055 0.000 2.115 65 A HA 0.358 4.678 4.320 -0.000 0.000 0.211 65 A C 1.549 179.102 177.584 -0.052 0.000 1.169 65 A CA 0.267 52.278 52.037 -0.043 0.000 0.787 65 A CB -0.367 18.612 19.000 -0.036 0.000 0.858 65 A HN 0.345 nan 8.150 nan 0.000 0.474 66 L N -0.081 121.102 121.223 -0.068 0.000 2.711 66 L HA -0.026 4.314 4.340 -0.000 0.000 0.242 66 L C 0.585 177.415 176.870 -0.068 0.000 1.153 66 L CA 0.402 55.201 54.840 -0.068 0.000 0.898 66 L CB -0.113 41.897 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 2.035 178.284 176.300 -0.086 0.000 1.091 67 D CA 0.712 54.660 54.000 -0.086 0.000 0.883 67 D CB 0.167 40.903 40.800 -0.108 0.000 1.545 67 D HN 0.088 nan 8.370 nan 0.000 0.513 68 A N 1.536 124.315 122.820 -0.068 0.000 1.898 68 A HA 0.063 4.383 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 2.094 54.099 52.037 -0.054 0.000 0.620 68 A CB -0.694 18.289 19.000 -0.027 0.000 0.819 68 A HN 0.188 nan 8.150 nan 0.000 0.442 69 A N 0.101 122.905 122.820 -0.028 0.000 2.032 69 A HA -0.229 4.091 4.320 -0.000 0.000 0.221 69 A C 2.034 179.613 177.584 -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 -0.850 119.534 120.400 -0.026 0.000 2.032 70 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 70 K C 1.087 177.686 176.600 -0.002 0.000 1.048 70 K CA 1.667 57.940 56.287 -0.022 0.000 0.927 70 K CB -0.071 32.401 32.500 -0.047 0.000 0.712 70 K HN 0.247 nan 8.250 nan 0.000 0.441 71 K N -0.869 119.522 120.400 -0.014 0.000 3.122 71 K HA 0.275 4.595 4.320 -0.000 0.000 0.193 71 K C -0.657 175.945 176.600 0.003 0.000 1.141 71 K CA -0.043 56.248 56.287 0.008 0.000 0.975 71 K CB 0.962 33.441 32.500 -0.036 0.000 1.173 71 K HN 0.163 nan 8.250 nan 0.000 0.546 72 A N 0.705 123.548 122.820 0.038 0.000 1.429 72 A HA 0.111 4.431 4.320 -0.000 0.000 0.212 72 A C 0.477 178.103 177.584 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 18.930 19.000 0.006 0.000 1.413 72 A HN 0.295 nan 8.150 nan 0.000 0.338 73 M N 1.655 121.287 119.600 0.053 0.000 2.752 73 M HA 0.436 4.916 4.480 -0.000 0.000 0.216 73 M C 1.125 177.463 176.300 0.064 0.000 1.261 73 M CA 0.674 56.005 55.300 0.050 0.000 1.020 73 M CB -0.743 31.871 32.600 0.024 0.000 1.686 73 M HN 0.596 nan 8.290 nan 0.000 0.447 74 A N -1.171 121.722 122.820 0.122 0.000 2.013 74 A HA 0.078 4.398 4.320 -0.000 0.000 0.204 74 A C 0.503 178.142 177.584 0.092 0.000 1.262 74 A CA 0.220 52.320 52.037 0.105 0.000 0.800 74 A CB -0.021 19.065 19.000 0.143 0.000 0.909 74 A HN 0.441 nan 8.150 nan 0.000 0.472 75 Y N 1.393 121.691 120.300 -0.004 0.000 2.955 75 Y HA 0.422 4.972 4.550 -0.000 0.000 0.386 75 Y C 1.336 177.236 175.900 0.001 0.000 1.069 75 Y CA -0.490 57.609 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 2.042 110.900 108.800 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 -0.450 174.489 174.900 0.066 0.000 0.957 76 G CA -0.204 44.933 45.100 0.061 0.000 1.352 76 G HN 0.172 nan 8.290 nan 0.000 0.457 77 M N 1.135 120.768 119.600 0.057 0.000 2.073 77 M HA 0.279 4.759 4.480 -0.000 0.000 0.261 77 M C 0.457 176.775 176.300 0.030 0.000 0.928 77 M CA -0.235 55.091 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 0.234 120.047 119.800 0.022 0.000 2.139 78 Q HA 0.258 4.598 4.340 -0.000 0.000 0.219 78 Q C 0.021 176.029 176.000 0.012 0.000 0.805 78 Q CA -0.127 55.685 55.803 0.015 0.000 1.024 78 Q CB 1.537 30.282 28.738 0.011 0.000 1.163 78 Q HN 0.549 nan 8.270 nan 0.000 0.485 79 S N 0.682 116.390 115.700 0.015 0.000 2.775 79 S HA 0.491 4.961 4.470 -0.000 0.000 0.277 79 S C -1.078 173.530 174.600 0.013 0.000 1.156 79 S CA -0.422 57.785 58.200 0.012 0.000 1.081 79 S CB 0.906 64.113 63.200 0.011 0.000 1.054 79 S HN 0.003 nan 8.310 nan 0.000 0.482 80 V N 4.011 123.932 119.914 0.011 0.000 2.735 80 V HA 0.462 4.582 4.120 -0.000 0.000 0.310 80 V C 0.002 176.098 176.094 0.004 0.000 1.061 80 V CA -1.022 61.285 62.300 0.012 0.000 0.913 80 V CB 1.963 33.795 31.823 0.016 0.000 1.005 80 V HN 0.928 nan 8.190 nan 0.000 0.428 81 D N 2.838 123.237 120.400 -0.002 0.000 2.368 81 D HA 0.366 5.006 4.640 -0.000 0.000 0.240 81 D C -0.774 175.514 176.300 -0.019 0.000 1.169 81 D CA 0.230 54.220 54.000 -0.017 0.000 0.906 81 D CB 1.358 42.138 40.800 -0.034 0.000 1.187 81 D HN 0.282 nan 8.370 nan 0.000 0.435 82 V N 3.686 123.586 119.914 -0.024 0.000 2.569 82 V HA 0.442 4.562 4.120 -0.000 0.000 0.301 82 V C -0.228 175.850 176.094 -0.027 0.000 1.044 82 V CA -0.637 61.652 62.300 -0.019 0.000 0.874 82 V CB 1.102 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 4.087 124.638 120.570 -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 2.647 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 5.010 124.927 119.914 0.005 0.000 2.407 84 V HA 0.516 4.636 4.120 -0.000 0.000 0.278 84 V C 0.080 176.196 176.094 0.036 0.000 1.037 84 V CA -0.467 61.845 62.300 0.020 0.000 0.900 84 V CB 1.101 32.932 31.823 0.012 0.000 0.983 84 V HN 0.648 nan 8.190 nan 0.000 0.459 85 R N 2.521 123.059 120.500 0.064 0.000 2.686 85 R HA 0.649 4.989 4.340 -0.000 0.000 0.283 85 R C 0.244 176.503 176.300 -0.068 0.000 0.978 85 R CA 0.102 56.264 56.100 0.104 0.000 0.897 85 R CB 2.112 32.630 30.300 0.363 0.000 1.192 85 R HN 1.121 nan 8.270 nan 0.000 0.457 86 G N 1.201 109.910 108.800 -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 -0.124 0.000 1.567 86 G CA -0.606 44.333 45.100 -0.269 0.000 1.013 86 G HN 0.471 nan 8.290 nan 0.000 0.580 87 T N 2.136 116.644 114.554 -0.076 0.000 2.781 87 T HA 0.621 4.971 4.350 -0.000 0.000 0.305 87 T C 0.940 175.647 174.700 0.012 0.000 1.001 87 T CA 0.480 62.573 62.100 -0.011 0.000 0.950 87 T CB 1.254 70.133 68.868 0.019 0.000 0.955 87 T HN 1.273 nan 8.240 nan 0.000 0.471 88 G N 1.059 109.866 108.800 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 1.064 175.999 174.900 0.057 0.000 1.158 88 G CA -0.563 44.554 45.100 0.028 0.000 0.899 88 G HN 0.728 nan 8.290 nan 0.000 0.502 89 A N -0.205 122.637 122.820 0.038 0.000 2.084 89 A HA 0.332 4.652 4.320 -0.000 0.000 0.221 89 A C 1.508 179.123 177.584 0.051 0.000 1.161 89 A CA 1.827 53.880 52.037 0.027 0.000 0.653 89 A CB -0.242 18.704 19.000 -0.090 0.000 0.802 89 A HN 2.019 nan 8.150 nan 0.000 0.457 90 G N -0.869 107.958 108.800 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 0.310 175.232 174.900 0.037 0.000 3.894 90 G CA 0.089 45.219 45.100 0.050 0.000 0.527 90 G HN 0.316 nan 8.290 nan 0.000 0.244 91 R N 0.719 121.237 120.500 0.029 0.000 2.285 91 R HA -0.032 4.308 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 1.196 57.308 56.100 0.020 0.000 1.004 91 R CB -0.218 30.093 30.300 0.018 0.000 0.873 91 R HN 0.605 nan 8.270 nan 0.000 0.467 92 E N 1.147 121.362 120.200 0.024 0.000 2.065 92 E HA -0.222 4.128 4.350 -0.000 0.000 0.201 92 E C 2.022 178.630 176.600 0.013 0.000 1.016 92 E CA 1.509 57.923 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 0.390 nan 8.360 nan 0.000 0.453 93 Q N -0.156 119.651 119.800 0.012 0.000 2.119 93 Q HA -0.068 4.272 4.340 -0.000 0.000 0.201 93 Q C 2.208 178.184 176.000 -0.040 0.000 0.972 93 Q CA 1.180 56.970 55.803 -0.022 0.000 0.847 93 Q CB -0.276 28.438 28.738 -0.040 0.000 0.903 93 Q HN 0.278 nan 8.270 nan 0.000 0.433 94 A N 0.891 123.697 122.820 -0.023 0.000 2.024 94 A HA -0.151 4.169 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 0.899 52.923 52.037 -0.021 0.000 0.643 94 A CB -0.668 18.331 19.000 -0.002 0.000 0.806 94 A HN 0.332 nan 8.150 nan 0.000 0.451 95 I N -0.957 119.607 120.570 -0.010 0.000 2.286 95 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 95 I C 2.573 178.682 176.117 -0.015 0.000 1.115 95 I CA 1.132 62.428 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 0.965 121.450 120.500 -0.024 0.000 2.211 96 R HA -0.135 4.205 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 1.272 57.353 56.100 -0.032 0.000 0.992 96 R CB -0.387 29.883 30.300 -0.050 0.000 0.869 96 R HN 0.359 nan 8.270 nan 0.000 0.462 97 A N 0.935 123.735 122.820 -0.034 0.000 2.261 97 A HA 0.053 4.373 4.320 -0.000 0.000 0.208 97 A C 1.267 178.840 177.584 -0.017 0.000 1.223 97 A CA 0.179 52.198 52.037 -0.030 0.000 0.833 97 A CB -0.249 18.733 19.000 -0.029 0.000 0.830 97 A HN 0.128 nan 8.150 nan 0.000 0.483 98 L N -1.307 119.908 121.223 -0.014 0.000 2.498 98 L HA -0.081 4.260 4.340 -0.000 0.000 0.159 98 L C 2.184 179.049 176.870 -0.009 0.000 0.961 98 L CA 0.258 55.093 54.840 -0.009 0.000 1.333 98 L CB -0.150 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 -0.236 119.560 119.800 -0.006 0.000 2.376 99 Q HA -0.176 4.164 4.340 -0.000 0.000 0.211 99 Q C 1.772 177.767 176.000 -0.008 0.000 0.986 99 Q CA 1.260 57.059 55.803 -0.006 0.000 0.886 99 Q CB -0.335 28.400 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 1.797 179.372 177.584 -0.016 0.000 1.159 100 A CA 1.463 53.492 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 -2.114 113.577 115.700 -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 0.418 58.608 58.200 -0.016 0.000 0.956 101 S CB -0.174 63.014 63.200 -0.019 0.000 0.870 101 S HN 1.852 nan 8.310 nan 0.000 0.494 102 G N 1.453 110.249 108.800 -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 0.446 45.544 45.100 -0.004 0.000 1.333 102 G HN 0.491 nan 8.290 nan 0.000 0.508 103 L N -0.566 120.657 121.223 -0.001 0.000 3.136 103 L HA 0.832 5.172 4.340 -0.000 0.000 0.225 103 L C 0.264 177.135 176.870 0.003 0.000 2.010 103 L CA -0.969 53.873 54.840 0.002 0.000 2.244 103 L CB 1.070 43.130 42.059 0.002 0.000 2.217 103 L HN 0.501 nan 8.230 nan 0.000 0.579 104 Q N 0.080 119.882 119.800 0.003 0.000 2.647 104 Q HA 0.519 4.859 4.340 -0.000 0.000 0.283 104 Q C -2.254 173.747 176.000 0.001 0.000 0.943 104 Q CA -0.333 55.471 55.803 0.002 0.000 0.813 104 Q CB 2.989 31.729 28.738 0.003 0.000 1.477 104 Q HN 0.330 nan 8.270 nan 0.000 0.393 105 V N 1.593 121.506 119.914 -0.001 0.000 3.113 105 V HA 0.635 4.755 4.120 -0.000 0.000 0.316 105 V C 0.253 176.344 176.094 -0.005 0.000 1.125 105 V CA -0.651 61.647 62.300 -0.003 0.000 1.026 105 V CB 1.899 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 0.433 120.828 120.400 -0.009 0.000 2.788 106 K HA 0.335 4.655 4.320 -0.000 0.000 0.247 106 K C 0.652 177.245 176.600 -0.012 0.000 1.667 106 K CA 0.748 57.028 56.287 -0.011 0.000 0.923 106 K CB 0.819 33.309 32.500 -0.017 0.000 2.066 106 K HN 0.862 nan 8.250 nan 0.000 0.357 107 S N 0.329 116.019 115.700 -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 -0.686 57.505 58.200 -0.016 0.000 1.013 107 S CB 1.112 64.298 63.200 -0.023 0.000 1.053 107 S HN 0.298 nan 8.310 nan 0.000 0.539 108 I N 0.554 121.119 120.570 -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 -0.204 61.093 61.300 -0.005 0.000 1.122 108 I CB 0.080 38.079 38.000 -0.002 0.000 1.013 108 I HN 0.350 nan 8.210 nan 0.000 0.405 109 V N 2.769 122.677 119.914 -0.009 0.000 2.625 109 V HA -0.150 3.970 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 0.827 63.123 62.300 -0.008 0.000 1.209 109 V CB 0.023 31.836 31.823 -0.016 0.000 0.877 109 V HN 0.378 nan 8.190 nan 0.000 0.489 110 D N 3.402 123.804 120.400 0.003 0.000 2.386 110 D HA 0.514 5.154 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 1.267 42.072 40.800 0.008 0.000 1.257 110 D HN 0.588 nan 8.370 nan 0.000 0.570 111 D N 1.014 121.424 120.400 0.016 0.000 2.566 111 D HA 0.755 5.395 4.640 -0.000 0.000 0.254 111 D C -0.887 175.428 176.300 0.025 0.000 1.090 111 D CA -0.517 53.495 54.000 0.021 0.000 1.034 111 D CB 2.072 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 -0.983 61.130 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 -1.140 176.148 177.300 -0.021 0.000 1.223 113 P CA -0.458 62.641 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 2.441 122.306 119.914 -0.081 0.000 2.950 114 V HA 0.339 4.459 4.120 -0.000 0.000 0.295 114 V C -2.856 173.130 176.094 -0.179 0.000 1.297 114 V CA -1.539 60.717 62.300 -0.073 0.000 0.962 114 V CB 2.012 33.826 31.823 -0.015 0.000 1.081 114 V HN 0.489 nan 8.190 nan 0.000 0.432 115 P HA 0.429 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 -0.123 62.932 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 3.985 123.088 119.070 0.055 0.000 2.970 116 H HA 0.081 4.637 4.556 -0.000 0.000 0.226 116 H C 0.977 176.339 175.328 0.058 0.000 1.909 116 H CA 0.104 56.188 56.048 0.060 0.000 1.388 116 H CB -0.989 28.797 29.762 0.040 0.000 1.773 116 H HN 0.541 nan 8.280 nan 0.000 0.559 117 N N 0.564 119.372 118.700 0.180 0.000 2.828 117 N HA -0.182 4.558 4.740 -0.000 0.000 0.248 117 N C 1.563 177.110 175.510 0.062 0.000 1.044 117 N CA 0.743 53.864 53.050 0.120 0.000 0.851 117 N CB -1.044 37.515 38.487 0.119 0.000 1.136 117 N HN 0.694 nan 8.380 nan 0.000 0.572 118 G N -0.583 108.249 108.800 0.053 0.000 2.532 118 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.222 118 G HA3 -0.108 3.852 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 1.408 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 -2.839 116.447 119.300 -0.022 0.000 3.274 119 C HA 0.736 5.196 4.460 -0.000 0.000 0.371 119 C C 0.091 175.041 174.990 -0.066 0.000 2.432 119 C CA -1.404 57.588 59.018 -0.043 0.000 1.291 119 C CB 1.435 29.140 27.740 -0.059 0.000 2.851 119 C HN 0.280 nan 8.230 nan 0.000 0.456 120 R N 1.499 121.951 120.500 -0.082 0.000 2.247 120 R HA 0.438 4.778 4.340 -0.000 0.000 0.329 120 R C -1.659 174.543 176.300 -0.164 0.000 1.014 120 R CA -0.655 55.386 56.100 -0.098 0.000 0.907 120 R CB 0.716 30.979 30.300 -0.061 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 -0.781 176.367 177.300 -0.253 0.000 1.419 121 P CA 0.100 62.946 63.100 -0.424 0.000 0.842 121 P CB 0.281 31.346 31.700 -1.058 0.000 2.041 122 K N -0.320 119.937 120.400 -0.240 0.000 2.520 122 K HA 0.173 4.493 4.320 -0.000 0.000 0.256 122 K C 1.466 178.054 176.600 -0.021 0.000 1.033 122 K CA -0.795 55.444 56.287 -0.080 0.000 1.007 122 K CB 0.371 32.859 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 -0.186 4.134 4.320 -0.000 0.000 0.210 123 K C 0.316 176.950 176.600 0.057 0.000 1.048 123 K CA 1.661 57.963 56.287 0.025 0.000 0.926 123 K CB -0.314 32.199 32.500 0.022 0.000 0.714 123 K HN 0.578 nan 8.250 nan 0.000 0.448 124 K N -0.961 119.498 120.400 0.097 0.000 2.259 124 K HA 0.284 4.604 4.320 -0.000 0.000 0.252 124 K C -1.173 175.609 176.600 0.303 0.000 0.936 124 K CA -0.540 55.829 56.287 0.136 0.000 0.810 124 K CB 1.037 33.587 32.500 0.084 0.000 1.143 124 K HN 0.085 nan 8.250 nan 0.000 0.427 125 F N 2.038 121.985 119.950 -0.005 0.000 3.321 125 F HA 0.188 4.715 4.527 0.000 0.000 0.360 125 F C -0.221 175.580 175.800 0.001 0.000 1.243 125 F CA -0.251 57.747 58.000 -0.003 0.000 0.837 125 F CB 0.427 39.427 39.000 -0.000 0.000 1.732 125 F HN 0.451 nan 8.300 nan 0.000 0.482 126 R N 0.080 120.617 120.500 0.061 0.000 3.288 126 R HA 0.545 4.885 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 -0.970 55.140 56.100 0.017 0.000 1.036 126 R CB 0.547 30.880 30.300 0.054 0.000 1.500 126 R HN -0.240 nan 8.270 nan 0.000 0.493 127 K N -0.611 119.785 120.400 -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 0.972 57.252 56.287 -0.012 0.000 2.030 127 K CB -0.740 31.757 32.500 -0.005 0.000 2.527 127 K HN 0.851 nan 8.250 nan 0.000 0.150 128 A N 1.195 124.001 122.820 -0.022 0.000 2.347 128 A HA 0.854 5.174 4.320 -0.000 0.000 0.301 128 A C 0.087 177.658 177.584 -0.022 0.000 1.163 128 A CA 0.853 52.874 52.037 -0.027 0.000 0.860 128 A CB 1.074 20.059 19.000 -0.024 0.000 1.367 128 A HN 2.106 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