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 3oi4_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 0.000 176.625 176.600 0.042 0.000 0.988 11 K CA 0.000 56.310 56.287 0.039 0.000 0.838 11 K CB 0.000 32.530 32.500 0.050 0.000 1.064 12 R N 1.666 122.205 120.500 0.066 0.000 2.711 12 R HA 0.359 4.699 4.340 0.000 0.000 0.284 12 R C -1.525 174.837 176.300 0.102 0.000 0.968 12 R CA -0.266 55.871 56.100 0.063 0.000 0.924 12 R CB 1.738 32.068 30.300 0.049 0.000 1.162 12 R HN 0.285 nan 8.270 nan 0.000 0.465 13 Q N 3.060 122.909 119.800 0.082 0.000 2.295 13 Q HA 0.294 4.634 4.340 0.000 0.000 0.259 13 Q C -1.128 174.915 176.000 0.071 0.000 0.966 13 Q CA -0.895 54.973 55.803 0.108 0.000 0.763 13 Q CB 2.528 31.317 28.738 0.084 0.000 1.283 13 Q HN 0.498 nan 8.270 nan 0.000 0.445 14 V N -0.972 118.983 119.914 0.069 0.000 2.483 14 V HA 0.828 4.948 4.120 0.000 0.000 0.295 14 V C 0.675 176.797 176.094 0.046 0.000 1.035 14 V CA -0.075 62.253 62.300 0.046 0.000 0.896 14 V CB 1.339 33.184 31.823 0.035 0.000 0.986 14 V HN 0.859 nan 8.190 nan 0.000 0.447 15 A N 3.421 126.261 122.820 0.034 0.000 1.874 15 A HA 0.115 4.435 4.320 0.000 0.000 0.214 15 A C 1.656 179.254 177.584 0.024 0.000 1.189 15 A CA 1.360 53.414 52.037 0.030 0.000 0.615 15 A CB -0.526 18.487 19.000 0.021 0.000 0.830 15 A HN 1.201 nan 8.150 nan 0.000 0.443 16 S N -0.787 114.924 115.700 0.019 0.000 2.549 16 S HA 0.504 4.974 4.470 0.000 0.000 0.279 16 S C 0.385 174.995 174.600 0.017 0.000 1.321 16 S CA 0.140 58.349 58.200 0.014 0.000 1.054 16 S CB 0.616 63.822 63.200 0.010 0.000 0.899 16 S HN 0.816 nan 8.310 nan 0.000 0.497 17 G N 3.031 111.839 108.800 0.012 0.000 3.107 17 G HA2 0.686 4.646 3.960 0.000 0.000 0.233 17 G HA3 0.686 4.646 3.960 0.000 0.000 0.233 17 G C -1.177 173.725 174.900 0.003 0.000 1.168 17 G CA -0.796 44.313 45.100 0.016 0.000 0.801 17 G HN 0.812 nan 8.290 nan 0.000 0.605 18 R N -1.063 119.441 120.500 0.006 0.000 2.647 18 R HA 0.566 4.906 4.340 0.000 0.000 0.260 18 R C -1.745 174.539 176.300 -0.026 0.000 1.154 18 R CA -0.380 55.696 56.100 -0.039 0.000 1.029 18 R CB 1.461 31.745 30.300 -0.027 0.000 1.262 18 R HN 0.999 nan 8.270 nan 0.000 0.437 19 A N 4.032 126.790 122.820 -0.103 0.000 2.330 19 A HA 0.634 4.954 4.320 0.000 0.000 0.313 19 A C -1.740 175.771 177.584 -0.122 0.000 1.124 19 A CA -0.447 51.573 52.037 -0.028 0.000 0.774 19 A CB 0.749 19.750 19.000 0.002 0.000 1.198 19 A HN 0.604 nan 8.150 nan 0.000 0.465 20 Y N 1.174 121.492 120.300 0.030 0.000 2.387 20 Y HA 0.607 5.157 4.550 0.000 0.000 0.336 20 Y C -0.228 175.703 175.900 0.051 0.000 1.067 20 Y CA -0.448 57.672 58.100 0.033 0.000 1.114 20 Y CB 1.901 40.375 38.460 0.022 0.000 1.208 20 Y HN 0.490 nan 8.280 nan 0.000 0.458 21 I N 2.752 123.449 120.570 0.212 0.000 2.411 21 I HA 0.167 4.337 4.170 0.000 0.000 0.284 21 I C -0.880 175.343 176.117 0.176 0.000 1.012 21 I CA -0.599 60.791 61.300 0.151 0.000 1.119 21 I CB 0.896 38.941 38.000 0.074 0.000 1.261 21 I HN 0.513 nan 8.210 nan 0.000 0.448 22 H N 5.886 124.988 119.070 0.053 0.000 2.641 22 H HA 0.751 5.307 4.556 0.000 0.000 0.295 22 H C -0.465 174.864 175.328 0.001 0.000 1.070 22 H CA -0.581 55.482 56.048 0.026 0.000 1.257 22 H CB 0.962 30.729 29.762 0.009 0.000 1.393 22 H HN 0.637 nan 8.280 nan 0.000 0.464 23 A N 4.583 127.246 122.820 -0.262 0.000 2.341 23 A HA 0.453 4.773 4.320 0.000 0.000 0.326 23 A C 0.259 177.598 177.584 -0.408 0.000 1.402 23 A CA -0.328 51.550 52.037 -0.264 0.000 0.957 23 A CB 0.345 19.227 19.000 -0.198 0.000 1.151 23 A HN 0.669 nan 8.150 nan 0.000 0.533 24 S N 1.284 116.783 115.700 -0.336 0.000 2.590 24 S HA 0.637 5.107 4.470 0.000 0.000 0.282 24 S C 0.165 174.529 174.600 -0.394 0.000 1.136 24 S CA -0.059 57.994 58.200 -0.246 0.000 1.030 24 S CB 0.387 63.566 63.200 -0.035 0.000 1.195 24 S HN 0.590 nan 8.310 nan 0.000 0.506 25 Y N -0.222 120.085 120.300 0.012 0.000 2.563 25 Y HA 0.482 5.032 4.550 0.000 0.000 0.250 25 Y C 0.929 176.846 175.900 0.029 0.000 1.126 25 Y CA -0.557 57.553 58.100 0.017 0.000 1.231 25 Y CB 0.378 38.845 38.460 0.013 0.000 1.288 25 Y HN 0.437 nan 8.280 nan 0.000 0.537 26 N N 0.072 118.872 118.700 0.167 0.000 2.143 26 N HA 0.153 4.893 4.740 0.000 0.000 0.222 26 N C -0.475 175.091 175.510 0.092 0.000 1.264 26 N CA 0.232 53.354 53.050 0.120 0.000 0.897 26 N CB 0.888 39.445 38.487 0.118 0.000 1.092 26 N HN 0.230 nan 8.380 nan 0.000 0.516 27 N N -0.835 117.909 118.700 0.074 0.000 4.016 27 N HA 0.201 4.941 4.740 0.000 0.000 0.227 27 N C -2.073 173.455 175.510 0.030 0.000 1.337 27 N CA -0.019 53.072 53.050 0.068 0.000 0.817 27 N CB 0.662 39.204 38.487 0.091 0.000 1.469 27 N HN -0.177 nan 8.380 nan 0.000 0.448 28 T N 1.094 115.676 114.554 0.047 0.000 3.012 28 T HA 0.642 4.992 4.350 0.000 0.000 0.330 28 T C -1.388 173.366 174.700 0.091 0.000 1.321 28 T CA -0.445 61.673 62.100 0.029 0.000 1.067 28 T CB 0.816 69.671 68.868 -0.021 0.000 1.235 28 T HN 0.509 nan 8.240 nan 0.000 0.479 29 I N 2.676 123.326 120.570 0.133 0.000 2.752 29 I HA 0.726 4.896 4.170 0.000 0.000 0.295 29 I C -1.356 174.867 176.117 0.176 0.000 1.219 29 I CA -1.124 60.278 61.300 0.170 0.000 1.030 29 I CB 1.719 39.825 38.000 0.178 0.000 1.259 29 I HN 0.538 nan 8.210 nan 0.000 0.423 30 V N 2.758 122.781 119.914 0.181 0.000 2.459 30 V HA 0.683 4.803 4.120 0.000 0.000 0.295 30 V C -0.419 175.811 176.094 0.227 0.000 1.029 30 V CA -0.291 62.111 62.300 0.170 0.000 0.874 30 V CB 1.313 33.205 31.823 0.115 0.000 0.985 30 V HN 0.800 nan 8.190 nan 0.000 0.438 31 T N 5.905 120.585 114.554 0.211 0.000 2.809 31 T HA 0.658 5.008 4.350 0.000 0.000 0.284 31 T C -0.573 174.250 174.700 0.204 0.000 0.992 31 T CA -0.437 61.805 62.100 0.237 0.000 0.957 31 T CB 0.535 69.483 68.868 0.133 0.000 0.942 31 T HN 0.676 nan 8.240 nan 0.000 0.439 32 I N 5.808 126.476 120.570 0.164 0.000 2.307 32 I HA 0.306 4.476 4.170 0.000 0.000 0.289 32 I C 1.270 177.444 176.117 0.096 0.000 1.021 32 I CA -0.712 60.656 61.300 0.113 0.000 1.224 32 I CB 1.306 39.343 38.000 0.061 0.000 1.376 32 I HN 0.682 nan 8.210 nan 0.000 0.470 33 T N 1.510 116.141 114.554 0.128 0.000 2.893 33 T HA 0.504 4.854 4.350 0.000 0.000 0.281 33 T C -0.360 174.379 174.700 0.065 0.000 1.027 33 T CA -0.683 61.477 62.100 0.100 0.000 0.953 33 T CB 1.624 70.589 68.868 0.162 0.000 1.434 33 T HN 0.550 nan 8.240 nan 0.000 0.597 34 D N -1.140 119.292 120.400 0.054 0.000 2.449 34 D HA 0.479 5.119 4.640 0.000 0.000 0.250 34 D C -2.214 174.116 176.300 0.050 0.000 1.050 34 D CA -2.373 51.651 54.000 0.040 0.000 1.024 34 D CB 0.206 41.021 40.800 0.024 0.000 1.218 34 D HN 0.193 nan 8.370 nan 0.000 0.566 35 P HA -0.117 nan 4.420 nan 0.000 0.218 35 P C 0.463 177.787 177.300 0.040 0.000 1.146 35 P CA 1.083 64.203 63.100 0.035 0.000 0.813 35 P CB 0.174 31.887 31.700 0.023 0.000 0.778 36 D N -1.508 118.913 120.400 0.034 0.000 2.081 36 D HA -0.056 4.584 4.640 0.000 0.000 0.194 36 D C 1.905 178.229 176.300 0.040 0.000 0.986 36 D CA 2.223 56.240 54.000 0.029 0.000 0.837 36 D CB -0.539 40.272 40.800 0.019 0.000 0.985 36 D HN 0.235 nan 8.370 nan 0.000 0.448 37 G N -1.218 107.608 108.800 0.043 0.000 3.827 37 G HA2 -0.114 3.846 3.960 0.000 0.000 0.218 37 G HA3 -0.114 3.846 3.960 0.000 0.000 0.218 37 G C -0.116 174.796 174.900 0.019 0.000 0.892 37 G CA -0.479 44.648 45.100 0.045 0.000 0.857 37 G HN 0.181 nan 8.290 nan 0.000 0.508 38 N N 2.848 121.554 118.700 0.010 0.000 2.475 38 N HA 0.310 5.050 4.740 0.000 0.000 0.267 38 N C -2.819 172.695 175.510 0.006 0.000 1.169 38 N CA -0.927 52.121 53.050 -0.003 0.000 0.947 38 N CB 1.406 39.889 38.487 -0.006 0.000 1.061 38 N HN 0.124 nan 8.380 nan 0.000 0.466 39 P HA 0.079 nan 4.420 nan 0.000 0.271 39 P C 0.512 177.798 177.300 -0.025 0.000 1.218 39 P CA -0.255 62.859 63.100 0.023 0.000 0.780 39 P CB 0.905 32.635 31.700 0.050 0.000 0.901 40 I N -0.227 120.308 120.570 -0.057 0.000 2.927 40 I HA 0.142 4.312 4.170 0.000 0.000 0.268 40 I C 0.774 176.722 176.117 -0.282 0.000 1.153 40 I CA 1.329 62.500 61.300 -0.215 0.000 1.459 40 I CB -0.728 37.154 38.000 -0.198 0.000 1.149 40 I HN 0.323 nan 8.210 nan 0.000 0.443 41 T N 0.823 115.315 114.554 -0.103 0.000 2.722 41 T HA 0.384 4.734 4.350 0.000 0.000 0.314 41 T C -1.879 172.867 174.700 0.077 0.000 1.675 41 T CA -0.670 61.376 62.100 -0.091 0.000 1.003 41 T CB 2.289 71.044 68.868 -0.188 0.000 1.602 41 T HN 0.292 nan 8.240 nan 0.000 0.496 42 W N -0.280 120.997 121.300 -0.039 0.000 3.042 42 W HA 0.849 5.509 4.660 0.000 0.000 0.342 42 W C -1.442 175.069 176.519 -0.013 0.000 1.240 42 W CA -0.996 56.338 57.345 -0.019 0.000 1.166 42 W CB 1.158 30.605 29.460 -0.022 0.000 1.469 42 W HN 0.793 nan 8.180 nan 0.000 0.579 43 S N 1.063 116.931 115.700 0.280 0.000 2.543 43 S HA 0.610 5.080 4.470 0.000 0.000 0.271 43 S C -1.001 173.784 174.600 0.308 0.000 1.148 43 S CA -0.224 58.038 58.200 0.103 0.000 0.914 43 S CB 1.352 64.531 63.200 -0.035 0.000 1.096 43 S HN 0.807 nan 8.310 nan 0.000 0.471 44 S N 2.530 118.412 115.700 0.304 0.000 2.638 44 S HA 0.680 5.150 4.470 0.000 0.000 0.302 44 S C 1.373 176.059 174.600 0.145 0.000 1.096 44 S CA -0.246 58.119 58.200 0.276 0.000 0.953 44 S CB 0.922 64.353 63.200 0.384 0.000 1.107 44 S HN 1.155 nan 8.310 nan 0.000 0.503 45 G N 0.444 109.317 108.800 0.121 0.000 2.581 45 G HA2 -0.066 3.894 3.960 0.000 0.000 0.223 45 G HA3 -0.066 3.894 3.960 0.000 0.000 0.223 45 G C 1.053 176.015 174.900 0.103 0.000 1.094 45 G CA 0.887 46.045 45.100 0.097 0.000 0.736 45 G HN 1.117 nan 8.290 nan 0.000 0.588 46 G N -0.336 108.534 108.800 0.118 0.000 2.595 46 G HA2 0.098 4.058 3.960 0.000 0.000 0.213 46 G HA3 0.098 4.058 3.960 0.000 0.000 0.213 46 G C 1.492 176.433 174.900 0.068 0.000 1.141 46 G CA 0.747 45.913 45.100 0.111 0.000 0.806 46 G HN 0.303 nan 8.290 nan 0.000 0.530 47 V N 2.407 122.351 119.914 0.049 0.000 3.186 47 V HA -0.097 4.023 4.120 0.000 0.000 0.270 47 V C 2.258 178.313 176.094 -0.064 0.000 1.149 47 V CA 0.561 62.847 62.300 -0.023 0.000 1.160 47 V CB -0.769 30.989 31.823 -0.109 0.000 0.758 47 V HN 0.274 nan 8.190 nan 0.000 0.516 48 I N 1.353 121.875 120.570 -0.079 0.000 3.527 48 I HA 0.230 4.400 4.170 0.000 0.000 0.210 48 I C 1.882 177.937 176.117 -0.103 0.000 1.029 48 I CA 1.721 62.929 61.300 -0.153 0.000 1.433 48 I CB -1.464 36.348 38.000 -0.313 0.000 1.300 48 I HN 0.290 nan 8.210 nan 0.000 0.418 49 G N -1.187 107.546 108.800 -0.111 0.000 4.517 49 G HA2 0.236 4.196 3.960 0.000 0.000 0.258 49 G HA3 0.236 4.196 3.960 0.000 0.000 0.258 49 G C -0.190 174.875 174.900 0.275 0.000 1.038 49 G CA -0.194 44.933 45.100 0.045 0.000 0.810 49 G HN 0.291 nan 8.290 nan 0.000 0.383 50 Y N 0.480 120.803 120.300 0.039 0.000 2.361 50 Y HA 0.585 5.135 4.550 0.000 0.000 0.332 50 Y C 0.226 176.154 175.900 0.046 0.000 1.101 50 Y CA -0.962 57.167 58.100 0.048 0.000 1.137 50 Y CB 2.137 40.631 38.460 0.057 0.000 1.207 50 Y HN -0.082 nan 8.280 nan 0.000 0.463 51 K N 2.532 123.041 120.400 0.183 0.000 2.832 51 K HA 0.469 4.789 4.320 0.000 0.000 0.243 51 K C -0.429 176.213 176.600 0.070 0.000 1.117 51 K CA 0.043 56.397 56.287 0.112 0.000 1.068 51 K CB 0.513 33.070 32.500 0.096 0.000 1.286 51 K HN 0.983 nan 8.250 nan 0.000 0.553 52 G N 0.588 109.431 108.800 0.071 0.000 1.930 52 G HA2 -0.179 3.781 3.960 0.000 0.000 0.054 52 G HA3 -0.179 3.781 3.960 0.000 0.000 0.054 52 G C 0.317 175.248 174.900 0.052 0.000 0.902 52 G CA 0.063 45.194 45.100 0.052 0.000 1.168 52 G HN 0.247 nan 8.290 nan 0.000 0.383 53 S N 0.638 116.359 115.700 0.035 0.000 2.446 53 S HA 0.092 4.562 4.470 0.000 0.000 0.225 53 S C 1.910 176.528 174.600 0.031 0.000 1.016 53 S CA 0.817 59.039 58.200 0.036 0.000 0.943 53 S CB -0.083 63.131 63.200 0.023 0.000 0.786 53 S HN 0.450 nan 8.310 nan 0.000 0.508 54 R N 1.390 121.891 120.500 0.000 0.000 2.397 54 R HA 0.020 4.360 4.340 0.000 0.000 0.213 54 R C 1.173 177.533 176.300 0.099 0.000 1.102 54 R CA 0.738 56.814 56.100 -0.041 0.000 1.040 54 R CB -0.138 30.063 30.300 -0.166 0.000 0.844 54 R HN 0.348 nan 8.270 nan 0.000 0.478 55 K N -1.432 119.032 120.400 0.107 0.000 2.402 55 K HA 0.102 4.422 4.320 0.000 0.000 0.203 55 K C 1.336 177.998 176.600 0.102 0.000 1.077 55 K CA 0.245 56.612 56.287 0.134 0.000 1.051 55 K CB 1.389 33.961 32.500 0.121 0.000 0.907 55 K HN 0.127 nan 8.250 nan 0.000 0.554 56 G N 0.763 109.612 108.800 0.082 0.000 3.159 56 G HA2 -0.038 3.922 3.960 0.000 0.000 0.232 56 G HA3 -0.038 3.922 3.960 0.000 0.000 0.232 56 G C 0.293 175.223 174.900 0.049 0.000 1.116 56 G CA 0.072 45.207 45.100 0.058 0.000 0.767 56 G HN 0.073 nan 8.290 nan 0.000 0.547 57 T N 1.163 115.764 114.554 0.079 0.000 2.913 57 T HA 0.387 4.737 4.350 0.000 0.000 0.287 57 T C -0.774 173.984 174.700 0.097 0.000 1.008 57 T CA -1.726 60.427 62.100 0.088 0.000 1.067 57 T CB 1.929 70.864 68.868 0.112 0.000 0.996 57 T HN -0.108 nan 8.240 nan 0.000 0.513 58 P HA -0.157 nan 4.420 nan 0.000 0.214 58 P C 1.201 178.575 177.300 0.124 0.000 1.163 58 P CA 1.330 64.481 63.100 0.085 0.000 0.883 58 P CB -0.267 31.481 31.700 0.080 0.000 0.788 59 Y N 1.279 121.619 120.300 0.066 0.000 2.241 59 Y HA -0.189 4.361 4.550 0.000 0.000 0.286 59 Y C 2.452 178.411 175.900 0.098 0.000 1.166 59 Y CA 1.582 59.732 58.100 0.083 0.000 1.203 59 Y CB -1.172 37.356 38.460 0.112 0.000 0.977 59 Y HN -0.056 nan 8.280 nan 0.000 0.529 60 A N 0.736 123.603 122.820 0.079 0.000 1.858 60 A HA -0.129 4.191 4.320 0.000 0.000 0.216 60 A C 2.514 180.051 177.584 -0.079 0.000 1.190 60 A CA 2.095 54.131 52.037 -0.002 0.000 0.617 60 A CB -1.639 17.465 19.000 0.173 0.000 0.827 60 A HN 0.638 nan 8.150 nan 0.000 0.443 61 A N -0.715 122.095 122.820 -0.016 0.000 1.958 61 A HA -0.301 4.019 4.320 0.000 0.000 0.221 61 A C 2.182 179.728 177.584 -0.064 0.000 1.178 61 A CA 2.154 54.178 52.037 -0.022 0.000 0.642 61 A CB -0.660 18.341 19.000 0.001 0.000 0.816 61 A HN 0.741 nan 8.150 nan 0.000 0.453 62 Q N -0.612 119.122 119.800 -0.109 0.000 1.917 62 Q HA -0.090 4.250 4.340 0.000 0.000 0.205 62 Q C 1.823 177.700 176.000 -0.205 0.000 0.988 62 Q CA 1.507 57.225 55.803 -0.142 0.000 0.851 62 Q CB -0.343 28.309 28.738 -0.144 0.000 0.916 62 Q HN 0.590 nan 8.270 nan 0.000 0.424 63 L N 0.241 121.236 121.223 -0.379 0.000 2.740 63 L HA -0.155 4.185 4.340 0.000 0.000 0.242 63 L C 1.435 178.179 176.870 -0.211 0.000 1.175 63 L CA 0.518 55.157 54.840 -0.336 0.000 0.859 63 L CB -0.182 41.573 42.059 -0.507 0.000 0.992 63 L HN 0.403 nan 8.230 nan 0.000 0.454 64 A N -1.529 121.203 122.820 -0.147 0.000 1.993 64 A HA 0.266 4.586 4.320 0.000 0.000 0.202 64 A C 2.249 179.808 177.584 -0.042 0.000 1.461 64 A CA 0.556 52.547 52.037 -0.076 0.000 0.824 64 A CB -0.445 18.537 19.000 -0.031 0.000 1.024 64 A HN 0.289 nan 8.150 nan 0.000 0.507 65 A N -0.165 122.634 122.820 -0.034 0.000 2.070 65 A HA 0.052 4.372 4.320 0.000 0.000 0.220 65 A C 2.069 179.638 177.584 -0.024 0.000 1.159 65 A CA 1.274 53.304 52.037 -0.013 0.000 0.656 65 A CB -0.502 18.492 19.000 -0.010 0.000 0.800 65 A HN 0.452 nan 8.150 nan 0.000 0.453 66 L N -1.030 120.164 121.223 -0.048 0.000 2.049 66 L HA -0.109 4.231 4.340 0.000 0.000 0.203 66 L C 2.303 179.143 176.870 -0.050 0.000 1.074 66 L CA 1.591 56.402 54.840 -0.048 0.000 0.749 66 L CB -0.469 41.553 42.059 -0.061 0.000 0.907 66 L HN 0.444 nan 8.230 nan 0.000 0.439 67 D N 0.009 120.366 120.400 -0.071 0.000 2.354 67 D HA -0.156 4.484 4.640 0.000 0.000 0.216 67 D C 1.760 178.019 176.300 -0.070 0.000 0.970 67 D CA 0.930 54.882 54.000 -0.080 0.000 0.905 67 D CB 0.521 41.255 40.800 -0.110 0.000 0.903 67 D HN 0.346 nan 8.370 nan 0.000 0.508 68 A N 1.283 124.077 122.820 -0.043 0.000 1.819 68 A HA 0.052 4.372 4.320 0.000 0.000 0.215 68 A C 2.467 180.046 177.584 -0.009 0.000 1.226 68 A CA 2.002 54.029 52.037 -0.017 0.000 0.608 68 A CB -1.292 17.717 19.000 0.014 0.000 0.877 68 A HN 0.247 nan 8.150 nan 0.000 0.452 69 A N 0.009 122.826 122.820 -0.004 0.000 1.882 69 A HA -0.374 3.946 4.320 0.000 0.000 0.220 69 A C 2.078 179.663 177.584 0.002 0.000 1.253 69 A CA 3.420 55.458 52.037 0.001 0.000 0.664 69 A CB -0.879 18.118 19.000 -0.005 0.000 0.838 69 A HN 0.569 nan 8.150 nan 0.000 0.460 70 K N -0.050 120.343 120.400 -0.012 0.000 2.077 70 K HA -0.198 4.122 4.320 0.000 0.000 0.213 70 K C 1.763 178.365 176.600 0.003 0.000 1.051 70 K CA 2.447 58.726 56.287 -0.013 0.000 0.929 70 K CB -0.266 32.216 32.500 -0.031 0.000 0.715 70 K HN 0.581 nan 8.250 nan 0.000 0.451 71 K N -1.112 119.292 120.400 0.006 0.000 2.426 71 K HA 0.155 4.475 4.320 0.000 0.000 0.193 71 K C 1.674 178.362 176.600 0.147 0.000 1.028 71 K CA 0.559 56.876 56.287 0.051 0.000 1.047 71 K CB 0.416 32.916 32.500 -0.000 0.000 0.821 71 K HN 0.219 nan 8.250 nan 0.000 0.513 72 A N 1.007 123.882 122.820 0.092 0.000 1.997 72 A HA 0.045 4.365 4.320 0.000 0.000 0.212 72 A C 2.039 179.698 177.584 0.124 0.000 1.178 72 A CA 0.365 52.471 52.037 0.114 0.000 0.698 72 A CB -0.107 18.922 19.000 0.048 0.000 0.842 72 A HN 0.062 nan 8.150 nan 0.000 0.458 73 M N -0.065 119.577 119.600 0.071 0.000 2.213 73 M HA -0.152 4.328 4.480 0.000 0.000 0.263 73 M C 2.472 178.795 176.300 0.037 0.000 1.062 73 M CA 1.547 56.873 55.300 0.044 0.000 1.105 73 M CB -0.911 31.700 32.600 0.018 0.000 1.385 73 M HN 0.491 nan 8.290 nan 0.000 0.417 74 A N -0.391 122.450 122.820 0.036 0.000 1.902 74 A HA -0.165 4.155 4.320 0.000 0.000 0.217 74 A C 1.399 178.908 177.584 -0.124 0.000 1.181 74 A CA 1.289 53.291 52.037 -0.058 0.000 0.623 74 A CB -1.018 17.922 19.000 -0.100 0.000 0.818 74 A HN 0.520 nan 8.150 nan 0.000 0.443 75 Y N 0.491 120.782 120.300 -0.014 0.000 2.471 75 Y HA 0.366 4.916 4.550 0.000 0.000 0.321 75 Y C 1.437 177.334 175.900 -0.004 0.000 1.195 75 Y CA -0.022 58.074 58.100 -0.008 0.000 1.272 75 Y CB -0.778 37.680 38.460 -0.004 0.000 1.097 75 Y HN 0.425 nan 8.280 nan 0.000 0.507 76 G N 1.658 110.506 108.800 0.080 0.000 2.515 76 G HA2 -0.202 3.758 3.960 0.000 0.000 0.208 76 G HA3 -0.202 3.758 3.960 0.000 0.000 0.208 76 G C -0.773 174.167 174.900 0.067 0.000 0.737 76 G CA -0.111 45.021 45.100 0.053 0.000 0.987 76 G HN 0.210 nan 8.290 nan 0.000 0.307 77 M N 1.697 121.328 119.600 0.051 0.000 2.271 77 M HA 0.554 5.034 4.480 0.000 0.000 0.285 77 M C 0.323 176.638 176.300 0.024 0.000 1.059 77 M CA -0.539 54.786 55.300 0.042 0.000 0.940 77 M CB 1.840 34.470 32.600 0.049 0.000 1.636 77 M HN 0.557 nan 8.290 nan 0.000 0.460 78 Q N 0.748 120.558 119.800 0.018 0.000 2.361 78 Q HA 0.329 4.669 4.340 0.000 0.000 0.182 78 Q C -0.184 175.820 176.000 0.005 0.000 0.650 78 Q CA 0.034 55.843 55.803 0.010 0.000 0.842 78 Q CB 0.620 29.363 28.738 0.008 0.000 1.211 78 Q HN 0.784 nan 8.270 nan 0.000 0.502 79 S N 1.352 117.055 115.700 0.005 0.000 2.565 79 S HA 0.560 5.030 4.470 0.000 0.000 0.274 79 S C -0.150 174.449 174.600 -0.003 0.000 1.309 79 S CA -0.510 57.689 58.200 -0.001 0.000 1.043 79 S CB 1.327 64.526 63.200 -0.001 0.000 0.939 79 S HN 0.276 nan 8.310 nan 0.000 0.504 80 V N -0.695 119.212 119.914 -0.011 0.000 2.882 80 V HA 0.497 4.617 4.120 0.000 0.000 0.295 80 V C -1.898 174.172 176.094 -0.039 0.000 1.273 80 V CA -1.161 61.127 62.300 -0.021 0.000 0.949 80 V CB 1.419 33.233 31.823 -0.015 0.000 1.071 80 V HN 0.802 nan 8.190 nan 0.000 0.432 81 D N 2.939 123.303 120.400 -0.060 0.000 2.347 81 D HA 0.524 5.164 4.640 0.000 0.000 0.235 81 D C -0.038 176.176 176.300 -0.144 0.000 1.149 81 D CA -0.131 53.818 54.000 -0.086 0.000 0.850 81 D CB 1.852 42.602 40.800 -0.083 0.000 1.061 81 D HN 0.557 nan 8.370 nan 0.000 0.487 82 V N 4.003 123.847 119.914 -0.117 0.000 2.530 82 V HA 0.303 4.423 4.120 0.000 0.000 0.282 82 V C 0.271 176.262 176.094 -0.172 0.000 1.048 82 V CA -0.076 62.144 62.300 -0.135 0.000 0.997 82 V CB 0.638 32.419 31.823 -0.070 0.000 0.987 82 V HN 0.486 nan 8.190 nan 0.000 0.477 83 I N 5.638 126.061 120.570 -0.246 0.000 2.619 83 I HA 0.608 4.778 4.170 0.000 0.000 0.292 83 I C -0.632 175.463 176.117 -0.036 0.000 1.100 83 I CA -0.760 60.421 61.300 -0.198 0.000 1.043 83 I CB 2.236 39.987 38.000 -0.414 0.000 1.239 83 I HN 0.490 nan 8.210 nan 0.000 0.420 84 V N 3.639 123.572 119.914 0.032 0.000 3.040 84 V HA 0.762 4.882 4.120 0.000 0.000 0.312 84 V C -1.086 175.063 176.094 0.090 0.000 1.115 84 V CA -0.631 61.712 62.300 0.073 0.000 0.998 84 V CB 2.400 34.242 31.823 0.031 0.000 1.042 84 V HN 0.824 nan 8.190 nan 0.000 0.433 85 R N 2.031 122.588 120.500 0.094 0.000 2.604 85 R HA 0.767 5.107 4.340 0.000 0.000 0.281 85 R C -0.182 176.119 176.300 0.003 0.000 1.020 85 R CA -0.316 55.832 56.100 0.079 0.000 0.899 85 R CB 1.960 32.344 30.300 0.141 0.000 1.205 85 R HN 2.048 nan 8.270 nan 0.000 0.450 86 G N 1.568 110.370 108.800 0.003 0.000 3.019 86 G HA2 -0.205 3.755 3.960 0.000 0.000 0.686 86 G HA3 -0.205 3.755 3.960 0.000 0.000 0.686 86 G C -0.305 174.552 174.900 -0.072 0.000 1.056 86 G CA -0.820 44.265 45.100 -0.024 0.000 0.774 86 G HN 0.500 nan 8.290 nan 0.000 0.583 87 T N 0.897 115.443 114.554 -0.014 0.000 2.855 87 T HA 0.603 4.953 4.350 0.000 0.000 0.322 87 T C 1.062 175.528 174.700 -0.389 0.000 1.088 87 T CA 1.126 63.187 62.100 -0.065 0.000 1.104 87 T CB 1.404 70.339 68.868 0.112 0.000 0.996 87 T HN 2.215 nan 8.240 nan 0.000 0.549 88 G N -0.880 107.724 108.800 -0.326 0.000 2.402 88 G HA2 0.498 4.458 3.960 0.000 0.000 0.301 88 G HA3 0.498 4.458 3.960 0.000 0.000 0.301 88 G C 0.260 175.044 174.900 -0.192 0.000 1.615 88 G CA -0.210 44.623 45.100 -0.447 0.000 0.889 88 G HN 0.752 nan 8.290 nan 0.000 0.647 89 A N -0.250 122.484 122.820 -0.143 0.000 2.168 89 A HA 0.434 4.754 4.320 0.000 0.000 0.215 89 A C 1.908 179.474 177.584 -0.029 0.000 1.152 89 A CA 2.059 54.068 52.037 -0.047 0.000 0.716 89 A CB -0.042 18.953 19.000 -0.007 0.000 0.794 89 A HN 1.886 nan 8.150 nan 0.000 0.465 90 G N -1.531 107.237 108.800 -0.053 0.000 3.936 90 G HA2 0.210 4.170 3.960 0.000 0.000 0.296 90 G HA3 0.210 4.170 3.960 0.000 0.000 0.296 90 G C 1.023 175.904 174.900 -0.032 0.000 1.121 90 G CA -0.205 44.881 45.100 -0.023 0.000 0.899 90 G HN 0.258 nan 8.290 nan 0.000 0.542 91 R N -0.088 120.385 120.500 -0.044 0.000 2.210 91 R HA 0.098 4.438 4.340 0.000 0.000 0.203 91 R C 1.449 177.740 176.300 -0.016 0.000 1.010 91 R CA 0.646 56.723 56.100 -0.039 0.000 1.008 91 R CB 0.368 30.634 30.300 -0.056 0.000 0.923 91 R HN 0.201 nan 8.270 nan 0.000 0.469 92 E N 0.212 120.408 120.200 -0.008 0.000 2.065 92 E HA 0.031 4.381 4.350 0.000 0.000 0.191 92 E C 1.396 178.000 176.600 0.006 0.000 0.960 92 E CA 0.643 57.044 56.400 0.001 0.000 0.824 92 E CB -0.116 29.588 29.700 0.006 0.000 0.793 92 E HN 0.046 nan 8.360 nan 0.000 0.459 93 Q N -0.038 119.770 119.800 0.013 0.000 2.576 93 Q HA 0.037 4.377 4.340 0.000 0.000 0.219 93 Q C 0.874 176.876 176.000 0.003 0.000 0.976 93 Q CA 0.638 56.451 55.803 0.017 0.000 0.977 93 Q CB 0.210 28.970 28.738 0.037 0.000 0.988 93 Q HN 0.196 nan 8.270 nan 0.000 0.555 94 A N -0.654 122.167 122.820 0.001 0.000 2.013 94 A HA 0.045 4.365 4.320 0.000 0.000 0.204 94 A C 1.758 179.343 177.584 0.002 0.000 1.262 94 A CA -0.050 51.988 52.037 0.002 0.000 0.800 94 A CB 0.287 19.291 19.000 0.006 0.000 0.909 94 A HN 0.170 nan 8.150 nan 0.000 0.472 95 I N 0.547 121.117 120.570 0.001 0.000 2.086 95 I HA -0.145 4.025 4.170 0.000 0.000 0.233 95 I C 2.404 178.520 176.117 -0.001 0.000 1.060 95 I CA 1.348 62.647 61.300 -0.002 0.000 1.326 95 I CB -1.631 36.368 38.000 -0.002 0.000 1.067 95 I HN 0.298 nan 8.210 nan 0.000 0.398 96 R N 0.913 121.415 120.500 0.003 0.000 2.153 96 R HA -0.225 4.115 4.340 0.000 0.000 0.252 96 R C 2.155 178.457 176.300 0.004 0.000 1.158 96 R CA 1.832 57.936 56.100 0.005 0.000 0.975 96 R CB -0.633 29.674 30.300 0.011 0.000 0.871 96 R HN 0.480 nan 8.270 nan 0.000 0.450 97 A N 0.818 123.639 122.820 0.001 0.000 2.121 97 A HA -0.049 4.271 4.320 0.000 0.000 0.218 97 A C 1.922 179.502 177.584 -0.006 0.000 1.154 97 A CA 0.873 52.907 52.037 -0.005 0.000 0.679 97 A CB -0.242 18.749 19.000 -0.015 0.000 0.795 97 A HN 0.200 nan 8.150 nan 0.000 0.458 98 L N -0.361 120.860 121.223 -0.004 0.000 2.591 98 L HA -0.051 4.289 4.340 0.000 0.000 0.228 98 L C 2.075 178.943 176.870 -0.004 0.000 1.133 98 L CA -0.042 54.795 54.840 -0.005 0.000 0.880 98 L CB -0.269 41.786 42.059 -0.005 0.000 1.033 98 L HN 0.420 nan 8.230 nan 0.000 0.450 99 Q N 1.062 120.860 119.800 -0.002 0.000 1.994 99 Q HA 0.091 4.431 4.340 0.000 0.000 0.197 99 Q C 1.774 177.774 176.000 -0.000 0.000 0.981 99 Q CA 0.975 56.778 55.803 -0.001 0.000 0.838 99 Q CB -0.673 28.066 28.738 0.001 0.000 0.904 99 Q HN 0.278 nan 8.270 nan 0.000 0.460 100 A N 2.137 124.958 122.820 0.002 0.000 2.510 100 A HA 0.032 4.352 4.320 0.000 0.000 0.232 100 A C 1.337 178.920 177.584 -0.001 0.000 1.715 100 A CA 0.881 52.919 52.037 0.003 0.000 1.612 100 A CB -0.915 18.089 19.000 0.007 0.000 0.795 100 A HN 0.469 nan 8.150 nan 0.000 0.637 101 S N -1.830 113.869 115.700 -0.003 0.000 3.066 101 S HA 0.517 4.987 4.470 0.000 0.000 0.235 101 S C 1.379 175.976 174.600 -0.004 0.000 0.995 101 S CA 0.827 59.024 58.200 -0.006 0.000 0.835 101 S CB -0.023 63.174 63.200 -0.005 0.000 0.814 101 S HN 1.757 nan 8.310 nan 0.000 0.594 102 G N 0.742 109.541 108.800 -0.002 0.000 2.198 102 G HA2 -0.019 3.941 3.960 0.000 0.000 0.156 102 G HA3 -0.019 3.941 3.960 0.000 0.000 0.156 102 G C -0.437 174.464 174.900 0.000 0.000 1.012 102 G CA -0.223 44.876 45.100 -0.001 0.000 0.692 102 G HN 0.400 nan 8.290 nan 0.000 0.492 103 L N 1.490 122.713 121.223 -0.000 0.000 2.313 103 L HA 0.514 4.854 4.340 0.000 0.000 0.283 103 L C 0.495 177.364 176.870 -0.002 0.000 1.013 103 L CA -0.528 54.312 54.840 0.000 0.000 0.816 103 L CB 1.589 43.648 42.059 0.001 0.000 1.236 103 L HN 0.414 nan 8.230 nan 0.000 0.419 104 Q N 2.523 122.322 119.800 -0.002 0.000 2.293 104 Q HA 0.191 4.531 4.340 0.000 0.000 0.263 104 Q C 0.139 176.134 176.000 -0.007 0.000 1.002 104 Q CA -0.443 55.358 55.803 -0.004 0.000 0.910 104 Q CB 1.203 29.939 28.738 -0.003 0.000 1.185 104 Q HN 0.551 nan 8.270 nan 0.000 0.401 105 V N 2.824 122.733 119.914 -0.009 0.000 2.085 105 V HA 0.009 4.129 4.120 0.000 0.000 0.282 105 V C 1.295 177.380 176.094 -0.016 0.000 1.787 105 V CA -0.071 62.221 62.300 -0.013 0.000 1.715 105 V CB -1.047 30.769 31.823 -0.012 0.000 1.501 105 V HN 0.842 nan 8.190 nan 0.000 0.506 106 K N 2.800 123.190 120.400 -0.017 0.000 2.026 106 K HA -0.295 4.025 4.320 0.000 0.000 0.225 106 K C 0.645 177.233 176.600 -0.020 0.000 0.925 106 K CA 2.621 58.897 56.287 -0.017 0.000 1.000 106 K CB -0.484 32.003 32.500 -0.021 0.000 0.806 106 K HN 1.028 nan 8.250 nan 0.000 0.500 107 S N -1.777 113.907 115.700 -0.028 0.000 2.548 107 S HA 0.471 4.941 4.470 0.000 0.000 0.278 107 S C -0.672 173.904 174.600 -0.039 0.000 1.150 107 S CA -1.024 57.159 58.200 -0.028 0.000 0.907 107 S CB 1.180 64.367 63.200 -0.023 0.000 1.108 107 S HN 0.235 nan 8.310 nan 0.000 0.459 108 I N 2.114 122.665 120.570 -0.033 0.000 2.498 108 I HA 0.710 4.880 4.170 0.000 0.000 0.301 108 I C -0.915 175.182 176.117 -0.034 0.000 0.984 108 I CA -0.961 60.316 61.300 -0.038 0.000 1.204 108 I CB 1.798 39.782 38.000 -0.026 0.000 1.362 108 I HN 0.491 nan 8.210 nan 0.000 0.471 109 V N 3.842 123.731 119.914 -0.042 0.000 2.817 109 V HA 0.174 4.294 4.120 0.000 0.000 0.303 109 V C -1.037 175.049 176.094 -0.014 0.000 1.151 109 V CA -0.785 61.499 62.300 -0.026 0.000 0.929 109 V CB 2.185 33.990 31.823 -0.031 0.000 1.030 109 V HN 0.742 nan 8.190 nan 0.000 0.427 110 D N 2.008 122.413 120.400 0.007 0.000 2.317 110 D HA 0.404 5.044 4.640 0.000 0.000 0.234 110 D C -0.149 176.178 176.300 0.044 0.000 1.112 110 D CA -0.141 53.874 54.000 0.025 0.000 0.840 110 D CB 1.435 42.250 40.800 0.024 0.000 1.078 110 D HN 0.632 nan 8.370 nan 0.000 0.486 111 D N 2.829 123.271 120.400 0.070 0.000 2.615 111 D HA 0.099 4.739 4.640 0.000 0.000 0.236 111 D C -0.503 175.849 176.300 0.087 0.000 1.233 111 D CA -0.306 53.747 54.000 0.087 0.000 0.829 111 D CB 0.073 40.951 40.800 0.130 0.000 1.024 111 D HN 0.248 nan 8.370 nan 0.000 0.490 112 T N 3.075 117.674 114.554 0.075 0.000 2.829 112 T HA 0.160 4.510 4.350 0.000 0.000 0.293 112 T C -2.189 172.553 174.700 0.070 0.000 0.970 112 T CA -0.688 61.456 62.100 0.073 0.000 1.168 112 T CB 0.981 69.887 68.868 0.064 0.000 0.911 112 T HN 0.223 nan 8.240 nan 0.000 0.535 113 P HA 0.312 nan 4.420 nan 0.000 0.287 113 P C -0.869 176.465 177.300 0.057 0.000 1.307 113 P CA -0.425 62.705 63.100 0.051 0.000 0.777 113 P CB 0.962 32.681 31.700 0.033 0.000 0.883 114 V N 6.309 126.266 119.914 0.071 0.000 2.304 114 V HA 0.329 4.449 4.120 0.000 0.000 0.278 114 V C -2.210 173.952 176.094 0.113 0.000 1.018 114 V CA -2.471 59.886 62.300 0.094 0.000 0.814 114 V CB 0.990 32.880 31.823 0.111 0.000 1.021 114 V HN 0.447 nan 8.190 nan 0.000 0.440 115 P HA 0.115 nan 4.420 nan 0.000 0.265 115 P C -0.556 176.842 177.300 0.163 0.000 1.187 115 P CA 0.124 63.236 63.100 0.020 0.000 0.766 115 P CB 0.342 32.050 31.700 0.014 0.000 0.820 116 H N 2.081 121.160 119.070 0.014 0.000 2.983 116 H HA 0.154 4.710 4.556 0.000 0.000 0.222 116 H C 0.392 175.727 175.328 0.011 0.000 1.828 116 H CA -0.550 55.506 56.048 0.013 0.000 1.309 116 H CB -1.660 28.108 29.762 0.010 0.000 1.644 116 H HN 0.500 nan 8.280 nan 0.000 0.561 117 N N 0.473 119.246 118.700 0.122 0.000 2.525 117 N HA -0.155 4.585 4.740 0.000 0.000 0.283 117 N C 0.683 176.223 175.510 0.049 0.000 1.259 117 N CA 0.485 53.576 53.050 0.070 0.000 0.689 117 N CB -0.298 38.223 38.487 0.057 0.000 0.899 117 N HN 0.727 nan 8.380 nan 0.000 0.541 118 G N 0.226 109.043 108.800 0.029 0.000 2.478 118 G HA2 0.159 4.119 3.960 0.000 0.000 0.211 118 G HA3 0.159 4.119 3.960 0.000 0.000 0.211 118 G C 0.182 175.083 174.900 0.001 0.000 1.726 118 G CA 0.237 45.343 45.100 0.009 0.000 0.725 118 G HN 0.531 nan 8.290 nan 0.000 0.654 119 C N 1.866 121.162 119.300 -0.008 0.000 2.452 119 C HA 0.605 5.065 4.460 0.000 0.000 0.379 119 C C 0.964 175.950 174.990 -0.008 0.000 1.275 119 C CA -0.913 58.097 59.018 -0.014 0.000 2.056 119 C CB 0.194 27.918 27.740 -0.028 0.000 2.506 119 C HN 0.583 nan 8.230 nan 0.000 0.560 120 R N 3.449 123.945 120.500 -0.006 0.000 2.623 120 R HA 0.247 4.587 4.340 0.000 0.000 0.271 120 R C -2.379 173.916 176.300 -0.009 0.000 1.043 120 R CA -0.264 55.836 56.100 -0.001 0.000 1.083 120 R CB 0.151 30.451 30.300 -0.000 0.000 0.974 120 R HN 0.523 nan 8.270 nan 0.000 0.436 121 P HA 0.265 nan 4.420 nan 0.000 0.287 121 P C -1.327 175.974 177.300 0.002 0.000 1.279 121 P CA -0.858 62.237 63.100 -0.007 0.000 0.867 121 P CB 0.826 32.554 31.700 0.047 0.000 1.127 122 K N 1.053 121.432 120.400 -0.035 0.000 2.569 122 K HA -0.145 4.175 4.320 0.000 0.000 0.280 122 K C 1.514 178.156 176.600 0.069 0.000 0.984 122 K CA 0.484 56.772 56.287 0.001 0.000 1.064 122 K CB 0.253 32.736 32.500 -0.028 0.000 0.866 122 K HN 0.416 nan 8.250 nan 0.000 0.492 123 K N 3.669 124.099 120.400 0.050 0.000 2.173 123 K HA -0.303 4.017 4.320 0.000 0.000 0.207 123 K C 1.686 178.330 176.600 0.073 0.000 1.046 123 K CA 1.768 58.086 56.287 0.051 0.000 0.929 123 K CB 0.061 32.579 32.500 0.031 0.000 0.720 123 K HN 0.471 nan 8.250 nan 0.000 0.453 124 K N -0.047 120.416 120.400 0.106 0.000 1.978 124 K HA -0.185 4.135 4.320 0.000 0.000 0.214 124 K C 1.978 178.647 176.600 0.116 0.000 1.049 124 K CA 2.019 58.374 56.287 0.112 0.000 0.939 124 K CB -0.295 32.306 32.500 0.168 0.000 0.721 124 K HN 0.085 nan 8.250 nan 0.000 0.441 125 F N 1.180 121.102 119.950 -0.047 0.000 2.216 125 F HA -0.076 4.451 4.527 0.000 0.000 0.300 125 F C 2.492 178.272 175.800 -0.033 0.000 1.085 125 F CA 1.083 59.053 58.000 -0.050 0.000 1.326 125 F CB -0.380 38.594 39.000 -0.044 0.000 1.027 125 F HN 0.114 nan 8.300 nan 0.000 0.497 126 R N 0.799 121.401 120.500 0.169 0.000 2.357 126 R HA -0.106 4.234 4.340 0.000 0.000 0.202 126 R C 1.984 178.312 176.300 0.047 0.000 1.047 126 R CA 0.310 56.464 56.100 0.090 0.000 1.034 126 R CB -0.065 30.273 30.300 0.063 0.000 0.875 126 R HN 0.085 nan 8.270 nan 0.000 0.473 127 K N 0.668 121.086 120.400 0.029 0.000 2.107 127 K HA -0.144 4.176 4.320 0.000 0.000 0.211 127 K C 0.725 177.327 176.600 0.004 0.000 1.049 127 K CA 1.266 57.555 56.287 0.003 0.000 0.927 127 K CB -0.512 31.974 32.500 -0.024 0.000 0.714 127 K HN 0.198 nan 8.250 nan 0.000 0.452 128 A N 1.420 124.246 122.820 0.009 0.000 2.488 128 A HA 0.182 4.502 4.320 0.000 0.000 0.249 128 A C 0.393 177.991 177.584 0.023 0.000 1.083 128 A CA 0.245 52.290 52.037 0.013 0.000 0.768 128 A CB 0.381 19.393 19.000 0.020 0.000 1.017 128 A HN 0.215 nan 8.150 nan 0.000 0.496 129 S N 0.000 115.710 115.700 0.016 0.000 2.498 129 S HA 0.000 4.470 4.470 0.000 0.000 0.327 129 S CA 0.000 58.210 58.200 0.017 0.000 1.107 129 S CB 0.000 63.207 63.200 0.012 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517